The wavelength dependent model of extinction in fog and haze for free space optical communication.

PubMed

Grabner, Martin; Kvicera, Vaclav

2011-02-14

The wavelength dependence of the extinction coefficient in fog and haze is investigated using Mie single scattering theory. It is shown that the effective radius of drop size distribution determines the slope of the log-log dependence of the extinction on wavelengths in the interval between 0.2 and 2 microns. The relation between the atmospheric visibility and the effective radius is derived from the empirical relationship of liquid water content and extinction. Based on these results, the model of the relationship between visibility and the extinction coefficient with different effective radii for fog and for haze conditions is proposed.

Optimised method to estimate octanol water distribution coefficient (logD) in a high throughput format.

PubMed

Low, Ying Wei Ivan; Blasco, Francesca; Vachaspati, Prakash

2016-09-20

Lipophilicity is one of the molecular properties assessed in early drug discovery. Direct measurement of the octanol-water distribution coefficient (logD) requires an analytical method with a large dynamic range or multistep dilutions, as the analyte's concentrations span across several orders of magnitude. In addition, water/buffer and octanol phases which have very different polarity could lead to matrix effects and affect the LC-MS response, leading to erroneous logD values. Most compound libraries use DMSO stocks as it greatly reduces the sample requirement but the presence of DMSO has been shown to underestimate the lipophilicity of the analyte. The present work describes the development of an optimised shake flask logD method using deepwell 96 well plate that addresses the issues related to matrix effects, DMSO concentration and incubation conditions and is also amenable to high throughput. Our results indicate that the equilibrium can be achieved within 30min by flipping the plate on its side while even 0.5% of DMSO is not tolerated in the assay. This study uses the matched matrix concept to minimise the errors in analysing the two phases namely buffer and octanol in LC-MS. Copyright © 2016 Elsevier B.V. All rights reserved.

Performance analysis of MIMO wireless optical communication system with Q-ary PPM over correlated log-normal fading channel

NASA Astrophysics Data System (ADS)

Wang, Huiqin; Wang, Xue; Lynette, Kibe; Cao, Minghua

2018-06-01

The performance of multiple-input multiple-output wireless optical communication systems that adopt Q-ary pulse position modulation over spatial correlated log-normal fading channel is analyzed in terms of its un-coded bit error rate and ergodic channel capacity. The analysis is based on the Wilkinson's method which approximates the distribution of a sum of correlated log-normal random variables to a log-normal random variable. The analytical and simulation results corroborate the increment of correlation coefficients among sub-channels lead to system performance degradation. Moreover, the receiver diversity has better performance in resistance of spatial correlation caused channel fading.

Airflow in Gravity Sewers - Determination of Wastewater Drag Coefficient.

PubMed

Bentzen, Thomas Ruby; Østertoft, Kristian Kilsgaard; Vollertsen, Jes; Fuglsang, Emil Dietz; Nielsen, Asbjørn Haaning

2016-03-01

Several experiments have been conducted in order to improve the understanding of the wastewater drag and the wall frictional force acting on the headspace air in gravity sewers. The aim of the study is to improve the data basis for a numerical model of natural sewer ventilation. The results of the study shows that by integrating the top/side wall shear stresses the log-law models for the air velocity distribution along the unwetted perimeter resulted in a good agreement with the friction forces calculated by use of the Colebrook-White formula for hydraulic smooth pipes. Secondly, the water surface drags were found by log-law models of the velocity distribution in turbulent flows to fit velocity profiles measured from the water surface and by integrating the water surface drags along the wetted perimeter, mean water surface drags were found and a measure of the water surface drag coefficient was found.

Predicting cyclohexane/water distribution coefficients for the SAMPL5 challenge using MOSCED and the SMD solvation model

NASA Astrophysics Data System (ADS)

Diaz-Rodriguez, Sebastian; Bozada, Samantha M.; Phifer, Jeremy R.; Paluch, Andrew S.

2016-11-01

We present blind predictions using the solubility parameter based method MOSCED submitted for the SAMPL5 challenge on calculating cyclohexane/water distribution coefficients at 298 K. Reference data to parameterize MOSCED was generated with knowledge only of chemical structure by performing solvation free energy calculations using electronic structure calculations in the SMD continuum solvent. To maintain simplicity and use only a single method, we approximate the distribution coefficient with the partition coefficient of the neutral species. Over the final SAMPL5 set of 53 compounds, we achieved an average unsigned error of 2.2± 0.2 log units (ranking 15 out of 62 entries), the correlation coefficient ( R) was 0.6± 0.1 (ranking 35), and 72± 6 % of the predictions had the correct sign (ranking 30). While used here to predict cyclohexane/water distribution coefficients at 298 K, MOSCED is broadly applicable, allowing one to predict temperature dependent infinite dilution activity coefficients in any solvent for which parameters exist, and provides a means by which an excess Gibbs free energy model may be parameterized to predict composition dependent phase-equilibrium.

Lognormal-like statistics of a stochastic squeeze process

NASA Astrophysics Data System (ADS)

Shapira, Dekel; Cohen, Doron

2017-10-01

We analyze the full statistics of a stochastic squeeze process. The model's two parameters are the bare stretching rate w and the angular diffusion coefficient D . We carry out an exact analysis to determine the drift and the diffusion coefficient of log(r ) , where r is the radial coordinate. The results go beyond the heuristic lognormal description that is implied by the central limit theorem. Contrary to the common "quantum Zeno" approximation, the radial diffusion is not simply Dr=(1 /8 ) w2/D but has a nonmonotonic dependence on w /D . Furthermore, the calculation of the radial moments is dominated by the far non-Gaussian tails of the log(r ) distribution.

Parameterization of light absorption by components of seawater in optically complex coastal waters of the Crimea Peninsula (Black Sea).

PubMed

Dmitriev, Egor V; Khomenko, Georges; Chami, Malik; Sokolov, Anton A; Churilova, Tatyana Y; Korotaev, Gennady K

2009-03-01

The absorption of sunlight by oceanic constituents significantly contributes to the spectral distribution of the water-leaving radiance. Here it is shown that current parameterizations of absorption coefficients do not apply to the optically complex waters of the Crimea Peninsula. Based on in situ measurements, parameterizations of phytoplankton, nonalgal, and total particulate absorption coefficients are proposed. Their performance is evaluated using a log-log regression combined with a low-pass filter and the nonlinear least-square method. Statistical significance of the estimated parameters is verified using the bootstrap method. The parameterizations are relevant for chlorophyll a concentrations ranging from 0.45 up to 2 mg/m(3).

Ventilation-perfusion distribution in normal subjects.

PubMed

Beck, Kenneth C; Johnson, Bruce D; Olson, Thomas P; Wilson, Theodore A

2012-09-01

Functional values of LogSD of the ventilation distribution (σ(V)) have been reported previously, but functional values of LogSD of the perfusion distribution (σ(q)) and the coefficient of correlation between ventilation and perfusion (ρ) have not been measured in humans. Here, we report values for σ(V), σ(q), and ρ obtained from wash-in data for three gases, helium and two soluble gases, acetylene and dimethyl ether. Normal subjects inspired gas containing the test gases, and the concentrations of the gases at end-expiration during the first 10 breaths were measured with the subjects at rest and at increasing levels of exercise. The regional distribution of ventilation and perfusion was described by a bivariate log-normal distribution with parameters σ(V), σ(q), and ρ, and these parameters were evaluated by matching the values of expired gas concentrations calculated for this distribution to the measured values. Values of cardiac output and LogSD ventilation/perfusion (Va/Q) were obtained. At rest, σ(q) is high (1.08 ± 0.12). With the onset of ventilation, σ(q) decreases to 0.85 ± 0.09 but remains higher than σ(V) (0.43 ± 0.09) at all exercise levels. Rho increases to 0.87 ± 0.07, and the value of LogSD Va/Q for light and moderate exercise is primarily the result of the difference between the magnitudes of σ(q) and σ(V). With known values for the parameters, the bivariate distribution describes the comprehensive distribution of ventilation and perfusion that underlies the distribution of the Va/Q ratio.

Generating porosity spectrum of carbonate reservoirs using ultrasonic imaging log

NASA Astrophysics Data System (ADS)

Zhang, Jie; Nie, Xin; Xiao, Suyun; Zhang, Chong; Zhang, Chaomo; Zhang, Zhansong

2018-03-01

Imaging logging tools can provide us the borehole wall image. The micro-resistivity imaging logging has been used to obtain borehole porosity spectrum. However, the resistivity imaging logging cannot cover the whole borehole wall. In this paper, we propose a method to calculate the porosity spectrum using ultrasonic imaging logging data. Based on the amplitude attenuation equation, we analyze the factors affecting the propagation of wave in drilling fluid and formation and based on the bulk-volume rock model, Wyllie equation and Raymer equation, we establish various conversion models between the reflection coefficient β and porosity ϕ. Then we use the ultrasonic imaging logging and conventional wireline logging data to calculate the near-borehole formation porosity distribution spectrum. The porosity spectrum result obtained from ultrasonic imaging data is compared with the one from the micro-resistivity imaging data, and they turn out to be similar, but with discrepancy, which is caused by the borehole coverage and data input difference. We separate the porosity types by performing threshold value segmentation and generate porosity-depth distribution curves by counting with equal depth spacing on the porosity image. The practice result is good and reveals the efficiency of our method.

Determination of the distribution coefficient (log Kd) of oxytetracycline, tylosin A, olaquindox and metronidazole in manure.

PubMed

Loke, Marie-Louise; Tjørnelund, Jette; Halling-Sørensen, Bent

2002-07-01

Olaquindox (log Kow = -2.3) and metronidazole (log Kow = -0.1) both have low tendencies to sorp to particles in manure. This corresponds with the negative log Kow values of these antibiotics. Tylosin (log Kow = 1.63) and oxytetracycline (log Kow = -1.12) sorp relatively strongly to the manure particles and have log Kd values between 1.5 and 2.0. The tendency to bind to manure was ranked after increasing binding as follows: metronidazole < olaquindox < tylosin A and oxytetracycline. This order of ranking is consistent with results of sorption in soil. Our experiments illustrate that for some antibacterial agents estimation of the partitioning coefficients, Kd, cannot be made from Kow and f(oc) alone. Sorption of oxytetracycline to manure is much higher than expected from the negative log Kow value of the compound. It is believed that sorption of oxytetracycline to manure is influenced by ionic binding to divalent metal ions as such Mg2+ and Ca2+ as well as other charged compounds in the matrix. Binding of oxytetracycline to soil is stronger than the binding to manure. This is most likely due to the strong mineral related metal complexes formed between soil, metal ion and oxytetracycline. These complexes are not known to exist in manure. The relatively strong sorption of tylosin A to manure corresponds with data found for soil sorption of tylosin. Tylosin has a log Kow value of 2.5, thus it is not surprising that this drug binds strongly to manure.

Model for the partition of neutral compounds between n-heptane and formamide.

PubMed

Karunasekara, Thushara; Poole, Colin F

2010-04-01

Partition coefficients for 84 varied compounds were determined for n-heptane-formamide biphasic partition system and used to derive a model for the distribution of neutral compounds between the n-heptane-rich and formamide-rich layers. The partition coefficients, log K(p), were correlated through the solvation parameter model giving log K(p)=0.083+0.559E-2.244S-3.250A-1.614B+2.387V with a multiple correlation coefficient of 0.996, standard error of the estimate 0.139, and Fisher statistic 1791. In the model, the solute descriptors are excess molar refraction, E, dipolarity/polarizability, S, overall hydrogen-bond acidity, A, overall hydrogen-bond basicity, B, and McGowan's characteristic volume, V. The model is expected to be able to estimate further values of the partition coefficient to about 0.13 log units for the same descriptor space covered by the calibration compounds (E=-0.26-2.29, S=0-1.93, A=0-1.25, B=0.02-1.58, and V=0.78-2.50). The n-heptane-formamide partition system is shown to have different selectivity to other totally organic biphasic systems and to be suitable for estimating descriptor values for compounds of low water solubility and/or stability.

Extended solvent-contact model approach to blind SAMPL5 prediction challenge for the distribution coefficients of drug-like molecules

NASA Astrophysics Data System (ADS)

Chung, Kee-Choo; Park, Hwangseo

2016-11-01

The performance of the extended solvent-contact model has been addressed in the SAMPL5 blind prediction challenge for distribution coefficient (LogD) of drug-like molecules with respect to the cyclohexane/water partitioning system. All the atomic parameters defined for 41 atom types in the solvation free energy function were optimized by operating a standard genetic algorithm with respect to water and cyclohexane solvents. In the parameterizations for cyclohexane, the experimental solvation free energy (Δ G sol ) data of 15 molecules for 1-octanol were combined with those of 77 molecules for cyclohexane to construct a training set because Δ G sol values of the former were unavailable for cyclohexane in publicly accessible databases. Using this hybrid training set, we established the LogD prediction model with the correlation coefficient ( R), average error (AE), and root mean square error (RMSE) of 0.55, 1.53, and 3.03, respectively, for the comparison of experimental and computational results for 53 SAMPL5 molecules. The modest accuracy in LogD prediction could be attributed to the incomplete optimization of atomic solvation parameters for cyclohexane. With respect to 31 SAMPL5 molecules containing the atom types for which experimental reference data for Δ G sol were available for both water and cyclohexane, the accuracy in LogD prediction increased remarkably with the R, AE, and RMSE values of 0.82, 0.89, and 1.60, respectively. This significant enhancement in performance stemmed from the better optimization of atomic solvation parameters by limiting the element of training set to the molecules with experimental Δ G sol data for cyclohexane. Due to the simplicity in model building and to low computational cost for parameterizations, the extended solvent-contact model is anticipated to serve as a valuable computational tool for LogD prediction upon the enrichment of experimental Δ G sol data for organic solvents.

Development of bovine serum albumin-water partition coefficients predictive models for ionogenic organic chemicals based on chemical form adjusted descriptors.

PubMed

Ding, Feng; Yang, Xianhai; Chen, Guosong; Liu, Jining; Shi, Lili; Chen, Jingwen

2017-10-01

The partition coefficients between bovine serum albumin (BSA) and water (K BSA/w ) for ionogenic organic chemicals (IOCs) were different greatly from those of neutral organic chemicals (NOCs). For NOCs, several excellent models were developed to predict their logK BSA/w . However, it was found that the conventional descriptors are inappropriate for modeling logK BSA/w of IOCs. Thus, alternative approaches are urgently needed to develop predictive models for K BSA/w of IOCs. In this study, molecular descriptors that can be used to characterize the ionization effects (e.g. chemical form adjusted descriptors) were calculated and used to develop predictive models for logK BSA/w of IOCs. The models developed had high goodness-of-fit, robustness, and predictive ability. The predictor variables selected to construct the models included the chemical form adjusted averages of the negative potentials on the molecular surface (V s-adj - ), the chemical form adjusted molecular dipole moment (dipolemoment adj ), the logarithm of the n-octanol/water distribution coefficient (logD). As these molecular descriptors can be calculated from their molecular structures directly, the developed model can be easily used to fill the logK BSA/w data gap for other IOCs within the applicability domain. Furthermore, the chemical form adjusted descriptors calculated in this study also could be used to construct predictive models on other endpoints of IOCs. Copyright © 2017 Elsevier Inc. All rights reserved.

Statistical distribution of building lot frontage: application for Tokyo downtown districts

NASA Astrophysics Data System (ADS)

Usui, Hiroyuki

2018-03-01

The frontage of a building lot is the determinant factor of the residential environment. The statistical distribution of building lot frontages shows how the perimeters of urban blocks are shared by building lots for a given density of buildings and roads. For practitioners in urban planning, this is indispensable to identify potential districts which comprise a high percentage of building lots with narrow frontage after subdivision and to reconsider the appropriate criteria for the density of buildings and roads as residential environment indices. In the literature, however, the statistical distribution of building lot frontages and the density of buildings and roads has not been fully researched. In this paper, based on the empirical study in the downtown districts of Tokyo, it is found that (1) a log-normal distribution fits the observed distribution of building lot frontages better than a gamma distribution, which is the model of the size distribution of Poisson Voronoi cells on closed curves; (2) the statistical distribution of building lot frontages statistically follows a log-normal distribution, whose parameters are the gross building density, road density, average road width, the coefficient of variation of building lot frontage, and the ratio of the number of building lot frontages to the number of buildings; and (3) the values of the coefficient of variation of building lot frontages, and that of the ratio of the number of building lot frontages to that of buildings are approximately equal to 0.60 and 1.19, respectively.

Influence of Lipophilicity on Drug Partitioning into Sclera, Choroid-Retinal Pigment Epithelium, Retina, Trabecular Meshwork, and Optic Nerve

PubMed Central

Kadam, Rajendra S.

2010-01-01

In vitro bovine eye tissue/phosphate-buffered saline, pH 7.4, partition coefficients (Kt:b), in vitro binding to natural melanin, and in vivo delivery at 1 h after posterior subconjunctival injection in Brown Norway rats were determined for eight β-blockers. The Kt:b was in the order intact tissue, dry weight method ≥ intact tissue, wet weight method corrected for tissue water and drug in tissue water ≫ intact tissue, wet weight method > homogenized tissue. In intact tissue methods, Kt:b followed the order choroid-retinal pigment epithelium (RPE) > trabecular meshwork > retina > sclera ∼ optic nerve; propranolol > betaxolol > pindolol ∼ timolol ∼ metoprolol > sotalol ∼ atenolol ∼ nadolol. Intact tissue, wet weight log (Kt:b) correlated positively with log D for all tissues (R2 of 0.7–0.9). Log (melanin binding capacity) correlated positively with choroid-RPE log (Kt:b) (R2 of 0.5). With an increase in concentration, Kt:b decreased in trabecular meshwork for all β-blockers and for some lipophilic β-blockers in choroid-RPE and sclera. With an increase in drug lipophilicity, in vivo tissue distribution increased in choroid-RPE, iris-ciliary body, sclera, and cornea but exhibited a declining trend in retina, vitreous, and lens. In vitro bovine intact tissue, wet weight Kt:b correlated positively with rat in vivo tissue/vitreous humor distribution for sclera, choroid-RPE, and retina (R2 of 0.985–0.993). In vitro tissue partition coefficients might be useful in predicting in vivo drug distribution after trans-scleral delivery. Less lipophilic solutes exhibiting limited nonproductive binding in choroid-RPE might exhibit greater trans-scleral delivery to the retina and vitreous. PMID:19926800

Optical and physical properties of stratospheric aerosols from balloon measurements in the visible and near-infrared domains. I. Analysis of aerosol extinction spectra from the AMON and SALOMON balloonborne spectrometers

NASA Astrophysics Data System (ADS)

Berthet, Gwenaël; Renard, Jean-Baptiste; Brogniez, Colette; Robert, Claude; Chartier, Michel; Pirre, Michel

2002-12-01

Aerosol extinction coefficients have been derived in the 375-700-nm spectral domain from measurements in the stratosphere since 1992, at night, at mid- and high latitudes from 15 to 40 km, by two balloonborne spectrometers, Absorption par les Minoritaires Ozone et NOx (AMON) and Spectroscopie d'Absorption Lunaire pour l'Observation des Minoritaires Ozone et NOx (SALOMON). Log-normal size distributions associated with the Mie-computed extinction spectra that best fit the measurements permit calculation of integrated properties of the distributions. Although measured extinction spectra that correspond to background aerosols can be reproduced by the Mie scattering model by use of monomodal log-normal size distributions, each flight reveals some large discrepancies between measurement and theory at several altitudes. The agreement between measured and Mie-calculated extinction spectra is significantly improved by use of bimodal log-normal distributions. Nevertheless, neither monomodal nor bimodal distributions permit correct reproduction of some of the measured extinction shapes, especially for the 26 February 1997 AMON flight, which exhibited spectral behavior attributed to particles from a polar stratospheric cloud event.

AVO analysis of BSR to assess free gas within fine-grained sediments in the Shenhu area, South China Sea

NASA Astrophysics Data System (ADS)

Qian, Jin; Wang, Xiu-Juan; Wu, Shi-Guo; Wang, Zhen-zhen; Yang, Sheng-Xiong

2014-06-01

Gas hydrates have been identified from two-dimensional (2D) seismic data and logging data above bottom simulating reflector (BSR) during China's first gas hydrate drilling expedition in 2007. The multichannel reflection seismic data were processed to be preserved amplitudes for quantitatively analyzing amplitude variation with offset (AVO) at BSRs. Low P-wave velocity anomaly below BSR, coinciding with high amplitude reflections in 2D seismic data, indicates the presence of free gas. The absolute values of reflection coefficient versus incidence angles for BSR range from 0 to 0.12 at different CMPs near Site SH2. According to logging data and gas hydrate saturations estimated from resistivity of Site SH2, P-wave velocities calculated from effective media theory (EMT) fit the measured sonic velocities well and we choose EMT to calculate elastic velocities for AVO. The rock-physics modeling and AVO analysis were combined to quantitatively assess free gas saturations and distribution by the reflection coefficients variation of the BSRs in Shenhu area, South China Sea. AVO estimation indicates that free gas saturations immediately beneath BSRs may be about 0.2 % (uniform distribution) and up to about 10 % (patchy distribution) at Site SH2.

The influence of bile salts on the distribution of simvastatin in the octanol/buffer system.

PubMed

Đanić, Maja; Pavlović, Nebojša; Stanimirov, Bojan; Vukmirović, Saša; Nikolić, Katarina; Agbaba, Danica; Mikov, Momir

2016-01-01

Distribution coefficient (D) is useful parameter for evaluating drugs permeability properties across biological membranes, which are of importance for drugs bioavailability. Given that bile acids are intensively studied as drug permeation-modifying and -solubilizing agents, the aim of this study was to estimate the influence of sodium salts of cholic (CA), deoxycholic (DCA) and 12-monoketocholic acids (MKC) on distribution coefficient of simvastatin (SV) (lactone [SVL] and acid form [SVA]) which is a highly lipophilic compound with extremely low water solubility and bioavailability. LogD values of SVA and SVL with or without bile salts were measured by liquid-liquid extraction in n-octanol/buffer systems at pH 5 and 7.4. SV concentrations in aqueous phase were determined by HPLC-DAD. Chem3D Ultra program was applied for computation of physico-chemical properties of analyzed compounds and their complexes. Statistically significant decrease in both SVA and SVL logD was observed for all three studied bile salts at both selected pH. MKC exerted the most pronounced effect in the case of SVA while there were no statistically significant differences between observed bile salts for SVL. The calculated physico-chemical properties of analyzed compounds and their complexes supported experimental results. Our data indicate that the addition of bile salts into the n-octanol/buffer system decreases the values of SV distribution coefficient at both studied pH values. This may be the result of the formation of hydrophilic complexes increasing the solubility of SV that could consequently impact the pharmacokinetic parameters of SV and the final drug response in patients.

Wavelet analysis of polarization maps of polycrystalline biological fluids networks

NASA Astrophysics Data System (ADS)

Ushenko, Y. A.

2011-12-01

The optical model of human joints synovial fluid is proposed. The statistic (statistic moments), correlation (autocorrelation function) and self-similar (Log-Log dependencies of power spectrum) structure of polarization two-dimensional distributions (polarization maps) of synovial fluid has been analyzed. It has been shown that differentiation of polarization maps of joint synovial fluid with different physiological state samples is expected of scale-discriminative analysis. To mark out of small-scale domain structure of synovial fluid polarization maps, the wavelet analysis has been used. The set of parameters, which characterize statistic, correlation and self-similar structure of wavelet coefficients' distributions of different scales of polarization domains for diagnostics and differentiation of polycrystalline network transformation connected with the pathological processes, has been determined.

Determination of the effect of lipophilicity on the in vitro permeability and tissue reservoir characteristics of topically applied solutes in human skin layers.

PubMed

Cross, Sheree E; Magnusson, Beatrice M; Winckle, Gareth; Anissimov, Yuri; Roberts, Michael S

2003-05-01

In order to establish the relationship between solute lipophilicity and skin penetration (including flux and concentration behavior), we examined the in vitro penetration and membrane concentration of a series of homologous alcohols (C2-C10) applied topically in aqueous solutions to human epidermal, full-thickness, and dermal membranes. The partitioning/distribution of each alcohol between the donor solution, stratum corneum, viable epidermis, dermis, and receptor phase compartments was determined during the penetration process and separately to isolated samples of each tissue type. Maximum flux and permeability coefficients are compared for each membrane and estimates of alcohol diffusivity are made based on flux/concentration data and also the related tissue resistance (the reciprocal of permeability coefficient) for each membrane type. The permeability coefficient increased with increasing lipophilicity to alcohol C8 (octanol) with no further increase for C10 (decanol). Log vehicle:stratum corneum partition coefficients were related to logP, and the concentration of alcohols in each of the tissue layers appeared to increase with lipophilicity. No difference was measured in the diffusivity of smaller more polar alcohols in the three membranes; however, the larger more lipophilic solutes showed slower diffusivity values. The study showed that the dermis may be a much more lipophilic environment than originally believed and that distribution of smaller nonionized solutes into local tissues below a site of topical application may be estimated based on knowledge of their lipophilicity alone.

Size distribution of Portuguese firms between 2006 and 2012

NASA Astrophysics Data System (ADS)

Pascoal, Rui; Augusto, Mário; Monteiro, A. M.

2016-09-01

This study aims to describe the size distribution of Portuguese firms, as measured by annual sales and total assets, between 2006 and 2012, giving an economic interpretation for the evolution of the distribution along the time. Three distributions are fitted to data: the lognormal, the Pareto (and as a particular case Zipf) and the Simplified Canonical Law (SCL). We present the main arguments found in literature to justify the use of distributions and emphasize the interpretation of SCL coefficients. Methods of estimation include Maximum Likelihood, modified Ordinary Least Squares in log-log scale and Nonlinear Least Squares considering the Levenberg-Marquardt algorithm. When applying these approaches to Portuguese's firms data, we analyze if the evolution of estimated parameters in both lognormal power and SCL is in accordance with the known existence of a recession period after 2008. This is confirmed for sales but not for assets, leading to the conclusion that the first variable is a best proxy for firm size.

Quasi-equilibrium analysis of the ion-pair mediated membrane transport of low-permeability drugs.

PubMed

Miller, Jonathan M; Dahan, Arik; Gupta, Deepak; Varghese, Sheeba; Amidon, Gordon L

2009-07-01

The aim of this research was to gain a mechanistic understanding of ion-pair mediated membrane transport of low-permeability drugs. Quasi-equilibrium mass transport analyses were developed to describe the ion-pair mediated octanol-buffer partitioning and hydrophobic membrane permeation of the model basic drug phenformin. Three lipophilic counterions were employed: p-toluenesulfonic acid, 2-naphthalenesulfonic acid, and 1-hydroxy-2-naphthoic acid (HNAP). Association constants and intrinsic octanol-buffer partition coefficients (Log P(AB)) of the ion-pairs were obtained by fitting a transport model to double reciprocal plots of apparent octanol-buffer distribution coefficients versus counterion concentration. All three counterions enhanced the lipophilicity of phenformin, with HNAP providing the greatest increase in Log P(AB), 3.7 units over phenformin alone. HNAP also enhanced the apparent membrane permeability of phenformin, 27-fold in the PAMPA model, and 4.9-fold across Caco-2 cell monolayers. As predicted from a quasi-equilibrium analysis of ion-pair mediated membrane transport, an order of magnitude increase in phenformin flux was observed per log increase in counterion concentration, such that log-log plots of phenformin flux versus HNAP concentration gave linear relationships. These results provide increased understanding of the underlying mechanisms of ion-pair mediated membrane transport, emphasizing the potential of this approach to enable oral delivery of low-permeability drugs.

Statistics of Advective Stretching in Three-dimensional Incompressible Flows

NASA Astrophysics Data System (ADS)

Subramanian, Natarajan; Kellogg, Louise H.; Turcotte, Donald L.

2009-09-01

We present a method to quantify kinematic stretching in incompressible, unsteady, isoviscous, three-dimensional flows. We extend the method of Kellogg and Turcotte (J. Geophys. Res. 95:421-432, 1990) to compute the axial stretching/thinning experienced by infinitesimal ellipsoidal strain markers in arbitrary three-dimensional incompressible flows and discuss the differences between our method and the computation of Finite Time Lyapunov Exponent (FTLE). We use the cellular flow model developed in Solomon and Mezic (Nature 425:376-380, 2003) to study the statistics of stretching in a three-dimensional unsteady cellular flow. We find that the probability density function of the logarithm of normalised cumulative stretching (log S) for a globally chaotic flow, with spatially heterogeneous stretching behavior, is not Gaussian and that the coefficient of variation of the Gaussian distribution does not decrease with time as t^{-1/2} . However, it is observed that stretching becomes exponential log S˜ t and the probability density function of log S becomes Gaussian when the time dependence of the flow and its three-dimensionality are increased to make the stretching behaviour of the flow more spatially uniform. We term these behaviors weak and strong chaotic mixing respectively. We find that for strongly chaotic mixing, the coefficient of variation of the Gaussian distribution decreases with time as t^{-1/2} . This behavior is consistent with a random multiplicative stretching process.

Sorption capacity of plastic debris for hydrophobic organic chemicals.

PubMed

Lee, Hwang; Shim, Won Joon; Kwon, Jung-Hwan

2014-02-01

The occurrence of microplastics (MPs) in the ocean is an emerging world-wide concern. Due to high sorption capacity of plastics for hydrophobic organic chemicals (HOCs), sorption may play an important role in the transport processes of HOCs. However, sorption capacity of various plastic materials is rarely documented except in the case of those used for environmental sampling purposes. In this study, we measured partition coefficients between MPs and seawater (KMPsw) for 8 polycyclic aromatic hydrocarbons (PAHs), 4 hexachlorocyclohexanes (HCHs) and 2 chlorinated benzenes (CBs). Three surrogate polymers - polyethylene, polypropylene, and polystyrene - were used as model plastic debris because they are the major components of microplastic debris found. Due to the limited solubility of HOCs in seawater and their long equilibration time, a third-phase partitioning method was used for the determination of KMPsw. First, partition coefficients between polydimethylsiloxane (PDMS) and seawater (KPDMSsw) were measured. For the determination of KMPsw, the distribution of HOCs between PDMS or plastics and solvent mixture (methanol:water=8:2 (v/v)) was determined after apparent equilibrium up to 12 weeks. Plastic debris was prepared in a laboratory by physical crushing; the median longest dimension was 320-440 μm. Partition coefficients between polyethylene and seawater obtained using the third-phase equilibrium method agreed well with experimental partition coefficients between low-density polyethylene and water in the literature. The values of KMPsw were generally in the order of polystyrene, polyethylene, and polypropylene for most of the chemicals tested. The ranges of log KMPsw were 2.04-7.87, 2.18-7.00, and 2.63-7.52 for polyethylene, polypropylene, and polystyrene, respectively. The partition coefficients of plastic debris can be as high as other frequently used partition coefficients, such as 1-octanol-water partition coefficients (Kow) and log KMPsw showed good linear correlations with log Kow. High sorption capacity of microplastics implies the importance of MP-associated transport of HOCs in the marine environment. © 2013 Elsevier B.V. All rights reserved.

Prediction of passive blood-brain partitioning: straightforward and effective classification models based on in silico derived physicochemical descriptors

PubMed Central

Vilar, Santiago; Chakrabarti, Mayukh; Costanzi, Stefano

2010-01-01

The distribution of compounds between blood and brain is a very important consideration for new candidate drug molecules. In this paper, we describe the derivation of two linear discriminant analysis (LDA) models for the prediction of passive blood-brain partitioning, expressed in terms of log BB values. The models are based on computationally derived physicochemical descriptors, namely the octanol/water partition coefficient (log P), the topological polar surface area (TPSA) and the total number of acidic and basic atoms, and were obtained using a homogeneous training set of 307 compounds, for all of which the published experimental log BB data had been determined in vivo. In particular, since molecules with log BB > 0.3 cross the blood-brain barrier (BBB) readily while molecules with log BB < −1 are poorly distributed to the brain, on the basis of these thresholds we derived two distinct models, both of which show a percentage of good classification of about 80%. Notably, the predictive power of our models was confirmed by the analysis of a large external dataset of compounds with reported activity on the central nervous system (CNS) or lack thereof. The calculation of straightforward physicochemical descriptors is the only requirement for the prediction of the log BB of novel compounds through our models, which can be conveniently applied in conjunction with drug design and virtual screenings. PMID:20427217

Prediction of passive blood-brain partitioning: straightforward and effective classification models based on in silico derived physicochemical descriptors.

PubMed

Vilar, Santiago; Chakrabarti, Mayukh; Costanzi, Stefano

2010-06-01

The distribution of compounds between blood and brain is a very important consideration for new candidate drug molecules. In this paper, we describe the derivation of two linear discriminant analysis (LDA) models for the prediction of passive blood-brain partitioning, expressed in terms of logBB values. The models are based on computationally derived physicochemical descriptors, namely the octanol/water partition coefficient (logP), the topological polar surface area (TPSA) and the total number of acidic and basic atoms, and were obtained using a homogeneous training set of 307 compounds, for all of which the published experimental logBB data had been determined in vivo. In particular, since molecules with logBB>0.3 cross the blood-brain barrier (BBB) readily while molecules with logBB<-1 are poorly distributed to the brain, on the basis of these thresholds we derived two distinct models, both of which show a percentage of good classification of about 80%. Notably, the predictive power of our models was confirmed by the analysis of a large external dataset of compounds with reported activity on the central nervous system (CNS) or lack thereof. The calculation of straightforward physicochemical descriptors is the only requirement for the prediction of the logBB of novel compounds through our models, which can be conveniently applied in conjunction with drug design and virtual screenings. Published by Elsevier Inc.

Estimation of octanol/water partition coefficient and aqueous solubility of environmental chemicals using molecular fingerprints and machine learning methods

EPA Science Inventory

Octanol/water partition coefficient (logP) and aqueous solubility (logS) are two important parameters in pharmacology and toxicology studies, and experimental measurements are usually time-consuming and expensive. In the present research, novel methods are presented for the estim...

Prediction of Log "P": ALOGPS Application in Medicinal Chemistry Education

ERIC Educational Resources Information Center

Kujawski, Jacek; Bernard, Marek K.; Janusz, Anna; Kuzma, Weronika

2012-01-01

Molecular hydrophobicity (lipophilicity), usually quantified as log "P" where "P" is the partition coefficient, is an important molecular characteristic in medicinal chemistry and drug design. The log "P" coefficient is one of the principal parameters for the estimation of lipophilicity of chemical compounds and pharmacokinetic properties. The…

Modulation of the partition coefficient between octanol and buffer at pH 7.4 and pKa to achieve the optimum balance of blood clearance and volume of distribution for a series of tetrahydropyran histamine type 3 receptor antagonists.

PubMed

Hay, Tanya; Jones, Rhys; Beaumont, Kevin; Kemp, Mark

2009-09-01

The relationship between rat pharmacokinetics and physicochemical parameters [the partition coefficient between octanol and buffer at pH 7.4 (log D((7.4))) and pK(a)] was studied for a series of tetrahydropyran compounds. Sixteen compounds ranging in log D((7.4)) 0.1 to 1.8 were administered intravenously to rats, and the pharmacokinetic parameters were determined from blood concentration time curves. Across the series, a weak correlation was observed between log D((7.4)) and blood clearance, suggesting that log D((7.4)) values less than 0.5 were required to prevent clearance at hepatic blood flow. In terms of the volume of distribution (V(d)), the compounds fell into three distinct subseries characterized by the number of basic centers and differences in ionization of each basic center at physiological pH. These were referred to as the monobasic, weak second base, and strong second base subseries. All the compounds exhibited V(d) greater than body water, as would be expected from their lipophilic and basic nature. For a given clog P, the strong second base subseries showed higher V(d) than the weak second base subseries, which in turn exhibited higher values than the monobasic subseries. In addition, for the weak second base subseries, V(d) could be tuned by modulating the pK(a) of the second basic center. This relationship was rationalized in respect to the interactions of the ionizable centers with phospholipid heads in the cell membrane and/or lysosomal trapping. Compounds in the weak second base subseries showed optimal V(d), and when combined with a log D((7.4)) of 0.1, driving to moderate blood clearance, one compound showed the optimal pharmacokinetic profile.

Estimation of octanol/water partition coefficients using LSER parameters

USGS Publications Warehouse

Luehrs, Dean C.; Hickey, James P.; Godbole, Kalpana A.; Rogers, Tony N.

1998-01-01

The logarithms of octanol/water partition coefficients, logKow, were regressed against the linear solvation energy relationship (LSER) parameters for a training set of 981 diverse organic chemicals. The standard deviation for logKow was 0.49. The regression equation was then used to estimate logKow for a test of 146 chemicals which included pesticides and other diverse polyfunctional compounds. Thus the octanol/water partition coefficient may be estimated by LSER parameters without elaborate software but only moderate accuracy should be expected.

Separate-channel analysis of two-channel microarrays: recovering inter-spot information.

PubMed

Smyth, Gordon K; Altman, Naomi S

2013-05-26

Two-channel (or two-color) microarrays are cost-effective platforms for comparative analysis of gene expression. They are traditionally analysed in terms of the log-ratios (M-values) of the two channel intensities at each spot, but this analysis does not use all the information available in the separate channel observations. Mixed models have been proposed to analyse intensities from the two channels as separate observations, but such models can be complex to use and the gain in efficiency over the log-ratio analysis is difficult to quantify. Mixed models yield test statistics for the null distributions can be specified only approximately, and some approaches do not borrow strength between genes. This article reformulates the mixed model to clarify the relationship with the traditional log-ratio analysis, to facilitate information borrowing between genes, and to obtain an exact distributional theory for the resulting test statistics. The mixed model is transformed to operate on the M-values and A-values (average log-expression for each spot) instead of on the log-expression values. The log-ratio analysis is shown to ignore information contained in the A-values. The relative efficiency of the log-ratio analysis is shown to depend on the size of the intraspot correlation. A new separate channel analysis method is proposed that assumes a constant intra-spot correlation coefficient across all genes. This approach permits the mixed model to be transformed into an ordinary linear model, allowing the data analysis to use a well-understood empirical Bayes analysis pipeline for linear modeling of microarray data. This yields statistically powerful test statistics that have an exact distributional theory. The log-ratio, mixed model and common correlation methods are compared using three case studies. The results show that separate channel analyses that borrow strength between genes are more powerful than log-ratio analyses. The common correlation analysis is the most powerful of all. The common correlation method proposed in this article for separate-channel analysis of two-channel microarray data is no more difficult to apply in practice than the traditional log-ratio analysis. It provides an intuitive and powerful means to conduct analyses and make comparisons that might otherwise not be possible.

Solvation descriptors for the polychloronaphthalenes: estimation of some physicochemical properties.

PubMed

Abraham, M H; al-Hussaini, A J

2001-08-01

Solvation descriptors for the 75 polychloronaphthalenes have been derived from literature data on various properties. These descriptors (S, the dipolarity/polarizability; B, the hydrogen bond basicity; L, the logarithm of the gas-hexadecane partition coefficient; E, the excess molar refraction; V, the McGowan volume) have been used to estimate properties that may be environmentally relevant. Thus, for all 75 polychloronaphthalenes, we estimate values for the water-octanol partition coefficient, as log POCT, the aqueous solubility, as log S, the gas-water partition coefficient, as log KW, and the gas-dry octanol partition coefficient, as log KOCT. We further show that it is trivial to estimate other properties for all 75 polychloronaphthalenes; these properties include a number of gas-solvent and water-solvent partitions, air-plant and water-plant partitions, and permeation of human skin from water.

Statistical Characterization of the Mechanical Parameters of Intact Rock Under Triaxial Compression: An Experimental Proof of the Jinping Marble

NASA Astrophysics Data System (ADS)

Jiang, Quan; Zhong, Shan; Cui, Jie; Feng, Xia-Ting; Song, Leibo

2016-12-01

We investigated the statistical characteristics and probability distribution of the mechanical parameters of natural rock using triaxial compression tests. Twenty cores of Jinping marble were tested under each different levels of confining stress (i.e., 5, 10, 20, 30, and 40 MPa). From these full stress-strain data, we summarized the numerical characteristics and determined the probability distribution form of several important mechanical parameters, including deformational parameters, characteristic strength, characteristic strains, and failure angle. The statistical proofs relating to the mechanical parameters of rock presented new information about the marble's probabilistic distribution characteristics. The normal and log-normal distributions were appropriate for describing random strengths of rock; the coefficients of variation of the peak strengths had no relationship to the confining stress; the only acceptable random distribution for both Young's elastic modulus and Poisson's ratio was the log-normal function; and the cohesive strength had a different probability distribution pattern than the frictional angle. The triaxial tests and statistical analysis also provided experimental evidence for deciding the minimum reliable number of experimental sample and for picking appropriate parameter distributions to use in reliability calculations for rock engineering.

Exponential blocking-temperature distribution in ferritin extracted from magnetization measurements

NASA Astrophysics Data System (ADS)

Lee, T. H.; Choi, K.-Y.; Kim, G.-H.; Suh, B. J.; Jang, Z. H.

2014-11-01

We developed a direct method to extract the zero-field zero-temperature anisotropy energy barrier distribution of magnetic particles in the form of a blocking-temperature distribution. The key idea is to modify measurement procedures slightly to make nonequilibrium magnetization calculations (including the time evolution of magnetization) easier. We applied this method to the biomagnetic molecule ferritin and successfully reproduced field-cool magnetization by using the extracted distribution. We find that the resulting distribution is more like an exponential type and that the distribution cannot be correlated simply to the widely known log-normal particle-size distribution. The method also allows us to determine the values of the zero-temperature coercivity and Bloch coefficient, which are in good agreement with those determined from other techniques.

The partitioning behavior of persistent toxicant organic contaminants in eutrophic sediments: Coefficients and effects of fluorescent organic matter and particle size.

PubMed

He, Wei; Yang, Chen; Liu, Wenxiu; He, Qishuang; Wang, Qingmei; Li, Yilong; Kong, Xiangzhen; Lan, Xinyu; Xu, Fuliu

2016-12-01

In the shallow lakes, the partitioning of organic contaminants into the water phase from the solid phase might pose a potential hazard to both benthic and planktonic organisms, which would further damage aquatic ecosystems. This study determined the concentrations of polycyclic aromatic hydrocarbons (PAHs), organochlorine pesticides (OCPs), and phthalate esters (PAEs) in both the sediment and the pore water from Lake Chaohu and calculated the sediment - pore water partition coefficient (K D ) and the organic carbon normalized sediment - pore water partition coefficient (K OC ), and explored the effects of particle size, organic matter content, and parallel factor fluorescent organic matter (PARAFAC-FOM) on K D . The results showed that log K D values of PAHs (2.61-3.94) and OCPs (1.75-3.05) were significantly lower than that of PAEs (4.13-5.05) (p < 0.05). The chemicals were ranked by log K OC as follows: PAEs (6.05-6.94) > PAHs (4.61-5.86) > OCPs (3.62-4.97). A modified MCI model can predict K OC values in a range of log 1.5 at a higher frequency, especially for PAEs. The significantly positive correlation between K OC and the octanol - water partition coefficient (K OW ) were observed for PAHs and OCPs. However, significant correlation was found for PAEs only when excluding PAEs with lower K OW . Sediments with smaller particle sizes (clay and silt) and their organic matter would affect distributions of PAHs and OCPs between the sediment and the pore water. Protein-like fluorescent organic matter (C2) was associated with the K D of PAEs. Furthermore, the partitioning of PARAFAC-FOM between the sediment and the pore water could potentially affect the distribution of organic pollutants. The partitioning mechanism of PAEs between the sediment and the pore water might be different from that of PAHs and OCPs, as indicated by their associations with influencing factors and K OW . Copyright © 2016 Elsevier Ltd. All rights reserved.

Linear solvation energy relationships regarding sorption and retention properties of hydrophobic organic compounds in soil leaching column chromatography.

PubMed

Xu, Feng; Liang, Xinmiao; Lin, Bingcheng; Su, Fan; Schramm, Karl-Werner; Kettrup, Antonius

2002-08-01

The capacity factors of a series of hydrophobic organic compounds (HOCs) were measured in soil leaching column chromatography (SLCC) on a soil column, and in reversed-phase liquid chromatography on a C18 column with different volumetric fractions (phi) of methanol in methanol-water mixtures. A general equation of linear solvation energy relationships, log(XYZ) XYZ0 + mV(I)/100 + spi + bbetam + aalpham, was applied to analyze capacity factors (k'), soil organic partition coefficients (Koc) and octanol-water partition coefficients (P). The analyses exhibited high accuracy. The chief solute factors that control logKoc, log P, and logk' (on soil and on C18) are the solute size (V(I)/100) and hydrogen-bond basicity (betam). Less important solute factors are the dipolarity/polarizability (pi*) and hydrogen-bond acidity (alpham). Log k' on soil and log Koc have similar signs in four fitting coefficients (m, s, b and a) and similar ratios (m:s:b:a), while log k' on C18 and logP have similar signs in coefficients (m, s, b and a) and similar ratios (m:s:b:a). Consequently, logk' values on C18 have good correlations with logP (r > 0.97), while logk' values on soil have good correlations with logKoc (r > 0.98). Two Koc estimation methods were developed, one through solute solvatochromic parameters, and the other through correlations with k' on soil. For HOCs, a linear relationship between logarithmic capacity factor and methanol composition in methanol-water mixtures could also be derived in SLCC.

LogCauchy, log-sech and lognormal distributions of species abundances in forest communities

USGS Publications Warehouse

Yin, Z.-Y.; Peng, S.-L.; Ren, H.; Guo, Q.; Chen, Z.-H.

2005-01-01

Species-abundance (SA) pattern is one of the most fundamental aspects of biological community structure, providing important information regarding species richness, species-area relation and succession. To better describe the SA distribution (SAD) in a community, based on the widely used lognormal (LN) distribution model with exp(-x2) roll-off on Preston's octave scale, this study proposed two additional models, logCauchy (LC) and log-sech (LS), respectively with roll-offs of simple x-2 and e-x. The estimation of the theoretical total number of species in the whole community, S*, including very rare species not yet collected in sample, was derived from the left-truncation of each distribution. We fitted these three models by Levenberg-Marquardt nonlinear regression and measured the model fit to the data using coefficient of determination of regression, parameters' t-test and distribution's Kolmogorov-Smirnov (KS) test. Examining the SA data from six forest communities (five in lower subtropics and one in tropics), we found that: (1) on a log scale, all three models that are bell-shaped and left-truncated statistically adequately fitted the observed SADs, and the LC and LS did better than the LN; (2) from each model and for each community the S* values estimated by the integral and summation methods were almost equal, allowing us to estimate S* using a simple integral formula and to estimate its asymptotic confidence internals by regression of a transformed model containing it; (3) following the order of LC, LS, and LN, the fitted distributions became lower in the peak, less concave in the side, and shorter in the tail, and overall the LC tended to overestimate, the LN tended to underestimate, while the LS was intermediate but slightly tended to underestimate, the observed SADs (particularly the number of common species in the right tail); (4) the six communities had some similar structural properties such as following similar distribution models, having a common modal octave and a similar proportion of common species. We suggested that what follows the LN distribution should follow (or better follow) the LC and LS, and that the LC, LS and LN distributions represent a "sequential distribution set" in which one can find a best fit to the observed SAD. ?? 2004 Elsevier B.V. All rights reserved.

Persistence and partitioning of eight selected pharmaceuticals in the aquatic environment: laboratory photolysis, biodegradation, and sorption experiments.

PubMed

Yamamoto, Hiroshi; Nakamura, Yudai; Moriguchi, Shigemi; Nakamura, Yuki; Honda, Yuta; Tamura, Ikumi; Hirata, Yoshiko; Hayashi, Akihide; Sekizawa, Jun

2009-02-01

We selected eight pharmaceuticals with relatively high potential ecological risk and high consumption-namely, acetaminophen, atenolol, carbamazepine, ibuprofen, ifenprodil, indomethacin, mefenamic acid, and propranolol-and conducted laboratory experiments to examine the persistence and partitioning of these compounds in the aquatic environment. In the results of batch sunlight photolysis experiments, three out of eight pharmaceuticals-propranolol, indomethacin, and ifenprodil-were relatively easily photodegraded (i.e., half-life<24h), whereas the other five pharmaceuticals were relatively stable against sunlight. The results of batch biodegradation experiments using river water suggested relatively slow biodegradation (i.e., half-life>24h) for all eight pharmaceuticals, but the rate constant was dependent on sampling site and time. Batch sorption experiments were also conducted to determine the sorption coefficients to river sediments and a model soil sample. The determined coefficients (K(d) values) were much higher for three amines (atenolol, ifenprodil, and propranolol) than for neutral compounds or carboxylic acids; the K(d) values of the amines were comparable to those of a four-ring polycyclic aromatic hydrocarbon (PAH) pyrene. The coefficients were also higher for sediment/soil with higher organic content, and the organic carbon-based sorption coefficient (logK(oc)) showed a poor linear correlation with the octanol-water distribution coefficient (logD(ow)) at neutral pH. These results suggest other sorption mechanisms-such as electrochemical affinity, in addition to hydrophobic interaction-play an important role in sorption to sediment/soil at neutral pH.

Precipitation scavenging of polychlorinated biphenyl congeners in the great lakes region

NASA Astrophysics Data System (ADS)

Murray, Michael W.; Andren, Anders W.

Ten precipitation events were sampled in the fall of 1986 in Madison, WI and analyzed for individual congener and total polychlorinated biphenyl (PCB) levels in both the dissolved and particulate phases. Total PCB concentrations were generally at the lower end of ranges recently reported for precipitation. Operationally defined dissolved and particulate phase congener distribution patterns for the two events of highest concentration were qualitatively similar to gas-phase and particle-bound patterns for northern Wisconsin air samples. Higher than predicted dissolved-phase concentrations may indicate non-equilibrium processes during scavenging and/or sample processing, the presence of colloids and micro-particulates, and/or more efficient gas-phase transfer to hydrometeors with organic coatings. Observed organic carbon-normalized distribution coefficients increased slightly with increasing octanol-water partition coefficient, giving the relationship log Koc = 0.22 log Kow + 4.64. The data indicate that a third organic-rich colloidal phase could be influencing partitioning, and could explain the higher than expected apparent gas scavenging efficiency for PCBs from the atmosphere. Precipitation-weighted mean fluxes of PCBs in the dissolved and particulate phases were 1.2 and 1.4 μg m -2 year -1, respectively, indicating that precipitation remains a significant source of PCBs to the upper Great Lakes.

A modified weighted function method for parameter estimation of Pearson type three distribution

NASA Astrophysics Data System (ADS)

Liang, Zhongmin; Hu, Yiming; Li, Binquan; Yu, Zhongbo

2014-04-01

In this paper, an unconventional method called Modified Weighted Function (MWF) is presented for the conventional moment estimation of a probability distribution function. The aim of MWF is to estimate the coefficient of variation (CV) and coefficient of skewness (CS) from the original higher moment computations to the first-order moment calculations. The estimators for CV and CS of Pearson type three distribution function (PE3) were derived by weighting the moments of the distribution with two weight functions, which were constructed by combining two negative exponential-type functions. The selection of these weight functions was based on two considerations: (1) to relate weight functions to sample size in order to reflect the relationship between the quantity of sample information and the role of weight function and (2) to allocate more weights to data close to medium-tail positions in a sample series ranked in an ascending order. A Monte-Carlo experiment was conducted to simulate a large number of samples upon which statistical properties of MWF were investigated. For the PE3 parent distribution, results of MWF were compared to those of the original Weighted Function (WF) and Linear Moments (L-M). The results indicate that MWF was superior to WF and slightly better than L-M, in terms of statistical unbiasness and effectiveness. In addition, the robustness of MWF, WF, and L-M were compared by designing the Monte-Carlo experiment that samples are obtained from Log-Pearson type three distribution (LPE3), three parameter Log-Normal distribution (LN3), and Generalized Extreme Value distribution (GEV), respectively, but all used as samples from the PE3 distribution. The results show that in terms of statistical unbiasness, no one method possesses the absolutely overwhelming advantage among MWF, WF, and L-M, while in terms of statistical effectiveness, the MWF is superior to WF and L-M.

Seismic AVO response character of coal bed methane content in the Zhaozhuang coalmine of Qinshui Basin,China

NASA Astrophysics Data System (ADS)

Zou, G.

2016-12-01

Coal bed methane content (CBMC) is a measure of the quantity of methane stored in coals, and is important for many applications, including the quantitative assessment of methane resources and methane extraction and control. The coal bed methane content (CBMC) in the Zhaozhuang coalmine of Jincheng coalfield, northwestern Qinshui Basin, is studied based on seismic data and well-logs together with laboratory measurements. The amplitude versus offset (AVO) response from the log characteristics was analyzed and the seismic amplitude, after relative preserved amplitude processing, was corrected to maintain the relative amplitude characteristics. The AVO attributes were calculated based on AVO theory and the statistical relationship between AVO attributes and CBMC was established and used to predict the CBMC. The results show that the Shuey approximation has better adaptability according to the Zoeppritz equation result; the designed fold number for an ordinary seismic data is insufficient for pre-stack data regarding the signal to noise ratio (SNR). Therefore a larger grid analysis was created in order to improve the SNR. The velocity field created by logging is better than that created by stack velocity in both accuracy and effectiveness. A reasonable distribution of the amplitude versus offset (AVO) attributes can be facilitated by taking the AVO response from logging as a standard for calibrating the amplitude distribution. Some AVO attributes have a close relationship with CBMC. The worst attribute is weighted polarization product, for which the correlation coefficient is 0.23; and the best attribute is the intercept, of which the correlation coefficient is -0.79. CBMC predicted by AVO attributes is better overall than that predicted by direct interpolation of CBMC; the validation error of the former is 12.5%, which is lower than that of the latter. CBMC of this area ranges from 7.1 m3/t to 21.4 m3/t.

QSPR study of polychlorinated diphenyl ethers by molecular electronegativity distance vector (MEDV-4).

PubMed

Sun, Lili; Zhou, Liping; Yu, Yu; Lan, Yukun; Li, Zhiliang

2007-01-01

Polychlorinated diphenyl ethers (PCDEs) have received more and more concerns as a group of ubiquitous potential persistent organic pollutants (POPs). By using molecular electronegativity distance vector (MEDV-4), multiple linear regression (MLR) models are developed for sub-cooled liquid vapor pressures (P(L)), n-octanol/water partition coefficients (K(OW)) and sub-cooled liquid water solubilities (S(W,L)) of 209 PCDEs and diphenyl ether. The correlation coefficients (R) and the leave-one-out cross-validation (LOO) correlation coefficients (R(CV)) of all the 6-descriptor models for logP(L), logK(OW) and logS(W,L) are more than 0.98. By using stepwise multiple regression (SMR), the descriptors are selected and the resulting models are 5-descriptor model for logP(L), 4-descriptor model for logK(OW), and 6-descriptor model for logS(W,L), respectively. All these models exhibit excellent estimate capabilities for internal sample set and good predictive capabilities for external samples set. The consistency between observed and estimated/predicted values for logP(L) is the best (R=0.996, R(CV)=0.996), followed by logK(OW) (R=0.992, R(CV)=0.992) and logS(W,L) (R=0.983, R(CV)=0.980). By using MEDV-4 descriptors, the QSPR models can be used for prediction and the model predictions can hence extend the current database of experimental values.

Daily magnesium intake and serum magnesium concentration among Japanese people.

PubMed

Akizawa, Yoriko; Koizumi, Sadayuki; Itokawa, Yoshinori; Ojima, Toshiyuki; Nakamura, Yosikazu; Tamura, Tarou; Kusaka, Yukinori

2008-01-01

The vitamins and minerals that are deficient in the daily diet of a normal adult remain unknown. To answer this question, we conducted a population survey focusing on the relationship between dietary magnesium intake and serum magnesium level. The subjects were 62 individuals from Fukui Prefecture who participated in the 1998 National Nutrition Survey. The survey investigated the physical status, nutritional status, and dietary data of the subjects. Holidays and special occasions were avoided, and a day when people are most likely to be on an ordinary diet was selected as the survey date. The mean (+/-standard deviation) daily magnesium intake was 322 (+/-132), 323 (+/-163), and 322 (+/-147) mg/day for men, women, and the entire group, respectively. The mean (+/-standard deviation) serum magnesium concentration was 20.69 (+/-2.83), 20.69 (+/-2.88), and 20.69 (+/-2.83) ppm for men, women, and the entire group, respectively. The distribution of serum magnesium concentration was normal. Dietary magnesium intake showed a log-normal distribution, which was then transformed by logarithmic conversion for examining the regression coefficients. The slope of the regression line between the serum magnesium concentration (Y ppm) and daily magnesium intake (X mg) was determined using the formula Y = 4.93 (log(10)X) + 8.49. The coefficient of correlation (r) was 0.29. A regression line (Y = 14.65X + 19.31) was observed between the daily intake of magnesium (Y mg) and serum magnesium concentration (X ppm). The coefficient of correlation was 0.28. The daily magnesium intake correlated with serum magnesium concentration, and a linear regression model between them was proposed.

Polychlorinated biphenyls in Nepalese surface soils: Spatial distribution, air-soil exchange, and soil-air partitioning.

PubMed

Yadav, Ishwar Chandra; Devi, Ningombam Linthoingambi; Li, Jun; Zhang, Gan

2017-10-01

Regardless of the ban on the polychlorinated biphenyls (PCBs) decade ago, significant measures of PCBs are still transmitted from essential sources in cities and are all inclusive ecological contaminants around the world. In this study, the concentrations of PCBs in soil, the air-soil exchange of PCBs, and the soil-air partitioning coefficient (K SA ) of PCBs were investigated in four noteworthy urban areas in Nepal. Overall, the concentrations of ∑ 30 PCBs ranged from 10 to 59.4ng/g dry weight; dw (mean 12.2ng/g ±11.2ng/g dw). The hexa-CBs (22-31%) was most dominant among several PCB-homologues, followed by tetra-CBs (20-29%), hepta-CBs (12-21%), penta-CBs (15-17%) and tri-CBs (9-19%). The sources of elevated level of PCBs discharge in Nepalese soil was identified as emission from transformer oil, lubricants, breaker oil, cutting oil and paints, and cable insulation. Slightly strong correlation of PCBs with TOC than BC demonstrated that amorphous organic matter (AOM) assumes a more critical part in holding of PCBs than BC in Nepalese soil. The fugacity fraction (ff) results indicated the soil being the source of PCB in air through volatilization and net transport from soil to air. The soil-air partitioning coefficient study suggests the absorption by soil organic matter control soil-air partitioning of PCBs. Slightly weak but positive correlation of measured Log K SA with Log K OA (R 2 = 0.483) and Log K BC-A (R 2 = 0.438) suggests that both Log K OA and Log K BC-A can predict soil-air partitioning to lesser extent for PCBs. Copyright © 2017 Elsevier Inc. All rights reserved.

Estimation Methods for Non-Homogeneous Regression - Minimum CRPS vs Maximum Likelihood

NASA Astrophysics Data System (ADS)

Gebetsberger, Manuel; Messner, Jakob W.; Mayr, Georg J.; Zeileis, Achim

2017-04-01

Non-homogeneous regression models are widely used to statistically post-process numerical weather prediction models. Such regression models correct for errors in mean and variance and are capable to forecast a full probability distribution. In order to estimate the corresponding regression coefficients, CRPS minimization is performed in many meteorological post-processing studies since the last decade. In contrast to maximum likelihood estimation, CRPS minimization is claimed to yield more calibrated forecasts. Theoretically, both scoring rules used as an optimization score should be able to locate a similar and unknown optimum. Discrepancies might result from a wrong distributional assumption of the observed quantity. To address this theoretical concept, this study compares maximum likelihood and minimum CRPS estimation for different distributional assumptions. First, a synthetic case study shows that, for an appropriate distributional assumption, both estimation methods yield to similar regression coefficients. The log-likelihood estimator is slightly more efficient. A real world case study for surface temperature forecasts at different sites in Europe confirms these results but shows that surface temperature does not always follow the classical assumption of a Gaussian distribution. KEYWORDS: ensemble post-processing, maximum likelihood estimation, CRPS minimization, probabilistic temperature forecasting, distributional regression models

A semi-nonparametric Poisson regression model for analyzing motor vehicle crash data.

PubMed

Ye, Xin; Wang, Ke; Zou, Yajie; Lord, Dominique

2018-01-01

This paper develops a semi-nonparametric Poisson regression model to analyze motor vehicle crash frequency data collected from rural multilane highway segments in California, US. Motor vehicle crash frequency on rural highway is a topic of interest in the area of transportation safety due to higher driving speeds and the resultant severity level. Unlike the traditional Negative Binomial (NB) model, the semi-nonparametric Poisson regression model can accommodate an unobserved heterogeneity following a highly flexible semi-nonparametric (SNP) distribution. Simulation experiments are conducted to demonstrate that the SNP distribution can well mimic a large family of distributions, including normal distributions, log-gamma distributions, bimodal and trimodal distributions. Empirical estimation results show that such flexibility offered by the SNP distribution can greatly improve model precision and the overall goodness-of-fit. The semi-nonparametric distribution can provide a better understanding of crash data structure through its ability to capture potential multimodality in the distribution of unobserved heterogeneity. When estimated coefficients in empirical models are compared, SNP and NB models are found to have a substantially different coefficient for the dummy variable indicating the lane width. The SNP model with better statistical performance suggests that the NB model overestimates the effect of lane width on crash frequency reduction by 83.1%.

Partitioning of Aromatic Constituents into Water from Jet Fuels.

PubMed

Tien, Chien-Jung; Shu, Youn-Yuen; Ciou, Shih-Rong; Chen, Colin S

2015-08-01

A comprehensive study of the most commonly used jet fuels (i.e., Jet A-1 and JP-8) was performed to properly assess potential contamination of the subsurface environment from a leaking underground storage tank occurred in an airport. The objectives of this study were to evaluate the concentration ranges of the major components in the water-soluble fraction of jet fuels and to estimate the jet fuel-water partition coefficients (K fw) for target compounds using partitioning experiments and a polyparameter linear free-energy relationship (PP-LFER) approach. The average molecular weight of Jet A-1 and JP-8 was estimated to be 161 and 147 g/mole, respectively. The density of Jet A-1 and JP-8 was measured to be 786 and 780 g/L, respectively. The distribution of nonpolar target compounds between the fuel and water phases was described using a two-phase liquid-liquid equilibrium model. Models were derived using Raoult's law convention for the activity coefficients and the liquid solubility. The observed inverse, log-log linear dependence of the K fw values on the aqueous solubility were well predicted by assuming jet fuel to be an ideal solvent mixture. The experimental partition coefficients were generally well reproduced by PP-LFER.

Quantitative prediction of ionization effect on human skin permeability.

PubMed

Baba, Hiromi; Ueno, Yusuke; Hashida, Mitsuru; Yamashita, Fumiyoshi

2017-04-30

Although skin permeability of an active ingredient can be severely affected by its ionization in a dose solution, most of the existing prediction models cannot predict such impacts. To provide reliable predictors, we curated a novel large dataset of in vitro human skin permeability coefficients for 322 entries comprising chemically diverse permeants whose ionization fractions can be calculated. Subsequently, we generated thousands of computational descriptors, including LogD (octanol-water distribution coefficient at a specific pH), and analyzed the dataset using nonlinear support vector regression (SVR) and Gaussian process regression (GPR) combined with greedy descriptor selection. The SVR model was slightly superior to the GPR model, with externally validated squared correlation coefficient, root mean square error, and mean absolute error values of 0.94, 0.29, and 0.21, respectively. These models indicate that Log D is effective for a comprehensive prediction of ionization effects on skin permeability. In addition, the proposed models satisfied the statistical criteria endorsed in recent model validation studies. These models can evaluate virtually generated compounds at any pH; therefore, they can be used for high-throughput evaluations of numerous active ingredients and optimization of their skin permeability with respect to permeant ionization. Copyright © 2017 Elsevier B.V. All rights reserved.

High-throughput determination of octanol/water partition coefficients using a shake-flask method and novel two-phase solvent system.

PubMed

Morikawa, Go; Suzuka, Chihiro; Shoji, Atsushi; Shibusawa, Yoichi; Yanagida, Akio

2016-01-05

A high-throughput method for determining the octanol/water partition coefficient (P(o/w)) of a large variety of compounds exhibiting a wide range in hydrophobicity was established. The method combines a simple shake-flask method with a novel two-phase solvent system comprising an acetonitrile-phosphate buffer (0.1 M, pH 7.4)-1-octanol (25:25:4, v/v/v; AN system). The AN system partition coefficients (K(AN)) of 51 standard compounds for which log P(o/w) (at pH 7.4; log D) values had been reported were determined by single two-phase partitioning in test tubes, followed by measurement of the solute concentration in both phases using an automatic flow injection-ultraviolet detection system. The log K(AN) values were closely related to reported log D values, and the relationship could be expressed by the following linear regression equation: log D=2.8630 log K(AN) -0.1497(n=51). The relationship reveals that log D values (+8 to -8) for a large variety of highly hydrophobic and/or hydrophilic compounds can be estimated indirectly from the narrow range of log K(AN) values (+3 to -3) determined using the present method. Furthermore, log K(AN) values for highly polar compounds for which no log D values have been reported, such as amino acids, peptides, proteins, nucleosides, and nucleotides, can be estimated using the present method. The wide-ranging log D values (+5.9 to -7.5) of these molecules were estimated for the first time from their log K(AN) values and the above regression equation. Copyright © 2015 Elsevier B.V. All rights reserved.

Sorption of structurally different ionized pharmaceutical and illicit drugs to a mixed-mode coated microsampler.

PubMed

Peltenburg, Hester; Timmer, Niels; Bosman, Ingrid J; Hermens, Joop L M; Droge, Steven T J

2016-05-20

The mixed-mode (C18/strong cation exchange-SCX) solid-phase microextraction (SPME) fiber has recently been shown to have increased sensitivity for ionic compounds compared to more conventional sampler coatings such as polyacrylate and polydimethylsiloxane (PDMS). However, data for structurally diverse compounds to this (prototype) sampler coating are too limited to define its structural limitations. We determined C18/SCX fiber partitioning coefficients of nineteen cationic structures without hydrogen bonding capacity besides the charged group, stretching over a wide hydrophobicity range (including amphetamine, amitriptyline, promazine, chlorpromazine, triflupromazine, difenzoquat), and eight basic pharmaceutical and illicit drugs (pKa>8.86) with additional hydrogen bonding moieties (MDMA, atenolol, alprenolol, metoprolol, morphine, nicotine, tramadol, verapamil). In addition, sorption data for three neutral benzodiazepines (diazepam, temazepam, and oxazepam) and the anionic NSAID diclofenac were collected to determine the efficiency to sample non-basic drugs. All tested compounds showed nonlinear isotherms above 1mmol/L coating, and linear isotherms below 1mmol/L. The affinity for C18/SCX-SPME for tested organic cations without Hbond capacities increased with longer alkyl chains, ranging from logarithmic fiber-water distribution coefficients (log Dfw) of 1.8 (benzylamine) to 5.8 (triflupromazine). Amines smaller than benzylamine may thus have limited detection levels, while cationic surfactants with alkyl chain lengths >12 carbon atoms may sorb too strong to the C18/SCX sampler which hampers calibration of the fiber-water relationship in the linear range. The log Dfw for these simple cation structures closely correlates with the octanol-water partition coefficient of the neutral form (Kow,N), and decreases with increased branching and presence of multiple aromatic rings. Oxygen moieties in organic cations decreased the affinity for C18/SCX-SPME. Log Dfw values of neutral benzodiazepines were an order of magnitude higher than their log Kow,N. Results for anionic diclofenac species (logKow,N 4.5, pKa 4.0, log Dfw 2.9) indicate that the C18-SCX fiber might also be useful for sampling of organic anions. This data supports our theory that C18-based coatings are able to sorb ionized compounds through adsorption and demonstrates the applicability of C18-based SPME in the measurement of freely dissolved concentrations of a wide range of ionizable compounds. Copyright © 2016 Elsevier B.V. All rights reserved.

Occurrence, distribution and bioaccumulation behaviour of hydrophobic organic contaminants in a large-scale constructed wetland in Singapore.

PubMed

Wang, Qian; Kelly, Barry C

2017-09-01

This study involved a field-based investigation to assess the occurrence, distribution and bioaccumulation behaviour of hydrophobic organic contaminants in a large-scale constructed wetland. Samples of raw leachate, water and wetland plants, Typha angustifolia, were collected for chemical analysis. Target contaminants included polychlorinated biphenyls (PCBs), organochlorine pesticides (OCP), as well as several halogenated flame retardants (HFRs) and personal care products (triclosan and synthetic musks). In addition to PCBs and OCPs, synthetic musks, triclosan (TCS) and dechlorane plus stereoisomers (syn- and anti-DPs) were frequently detected. Root concentration factors (log RCF L/kg wet weight) of the various contaminants ranged between 3.0 and 7.9. Leaf concentration factors (log LCF L/kg wet weight) ranged between 2.4 and 8.2. syn- and anti-DPs exhibited the greatest RCF and LCF values. A strong linear relationship was observed between log RCF and octanol-water partition coefficient (log K OW ). Translocation factors (log TFs) were negatively correlated with log K OW . The results demonstrate that more hydrophobic compounds exhibit higher degrees of partitioning into plant roots and are less effectively transported from roots to plant leaves. Methyl triclosan (MTCS) and 2,8-dichlorodibenzo-p-dioxin (DCDD), TCS degradation products, exhibited relatively high concentrations in roots and leaves., highlighting the importance of degradation/biotransformation. The results further suggest that Typha angustifolia in this constructed wetland can aid the removal of hydrophobic organic contaminants present in this landfill leachate. The findings will aid future investigations regarding the fate and bioaccumulation of hydrophobic organic contaminants in constructed wetlands. Copyright © 2017 Elsevier Ltd. All rights reserved.

Measurement of diffusion coefficients of parabens and steroids in water and 1-octanol.

PubMed

Seki, Toshinobu; Mochida, Junko; Okamoto, Maiko; Hosoya, Osamu; Juni, Kazuhiko; Morimoto, Kazuhiro

2003-06-01

Diffusion coefficients (D) of parabens and steroids in water and 1-octanol were determined by using the chromatographic broadening method at 37 degrees C, and the relationships between the D values and the physicochemical properties of the drugs were discussed. The D values in 1-octanol were lower than those in water because of the higher viscosity of 1-octanol. The D values depend on not only the molecular weight (MW), but also the lipophilicity of the drugs in water and on the ability for hydrogen-bonding in 1-octanol. When the lipophilic index (LI), calculated from the retention time using in a reverse-phase column, was used as a parameter of drug lipophilicity, the following equation was obtained for D in water (D(w)); log D(w)=-0.215.log MW-0.077.log LI-4.367. When the hydrogen bond index (HI), the logarithm of the ratio of the partition coefficient of the drugs in 1-octanol and cyclohexane, was used as an index of hydrogen-bonding, the following equation was obtained for D in 1-octanol (D(o)); log D(o)=-0.690.log MW-0.074.log HI-4.085.

Matrix diffusion coefficients in volcanic rocks at the Nevada test site: influence of matrix porosity, matrix permeability, and fracture coating minerals.

PubMed

Reimus, Paul W; Callahan, Timothy J; Ware, S Doug; Haga, Marc J; Counce, Dale A

2007-08-15

Diffusion cell experiments were conducted to measure nonsorbing solute matrix diffusion coefficients in forty-seven different volcanic rock matrix samples from eight different locations (with multiple depth intervals represented at several locations) at the Nevada Test Site. The solutes used in the experiments included bromide, iodide, pentafluorobenzoate (PFBA), and tritiated water ((3)HHO). The porosity and saturated permeability of most of the diffusion cell samples were measured to evaluate the correlation of these two variables with tracer matrix diffusion coefficients divided by the free-water diffusion coefficient (D(m)/D*). To investigate the influence of fracture coating minerals on matrix diffusion, ten of the diffusion cells represented paired samples from the same depth interval in which one sample contained a fracture surface with mineral coatings and the other sample consisted of only pure matrix. The log of (D(m)/D*) was found to be positively correlated with both the matrix porosity and the log of matrix permeability. A multiple linear regression analysis indicated that both parameters contributed significantly to the regression at the 95% confidence level. However, the log of the matrix diffusion coefficient was more highly-correlated with the log of matrix permeability than with matrix porosity, which suggests that matrix diffusion coefficients, like matrix permeabilities, have a greater dependence on the interconnectedness of matrix porosity than on the matrix porosity itself. The regression equation for the volcanic rocks was found to provide satisfactory predictions of log(D(m)/D*) for other types of rocks with similar ranges of matrix porosity and permeability as the volcanic rocks, but it did a poorer job predicting log(D(m)/D*) for rocks with lower porosities and/or permeabilities. The presence of mineral coatings on fracture walls did not appear to have a significant effect on matrix diffusion in the ten paired diffusion cell experiments.

Matrix diffusion coefficients in volcanic rocks at the Nevada test site: Influence of matrix porosity, matrix permeability, and fracture coating minerals

NASA Astrophysics Data System (ADS)

Reimus, Paul W.; Callahan, Timothy J.; Ware, S. Doug; Haga, Marc J.; Counce, Dale A.

2007-08-01

Diffusion cell experiments were conducted to measure nonsorbing solute matrix diffusion coefficients in forty-seven different volcanic rock matrix samples from eight different locations (with multiple depth intervals represented at several locations) at the Nevada Test Site. The solutes used in the experiments included bromide, iodide, pentafluorobenzoate (PFBA), and tritiated water ( 3HHO). The porosity and saturated permeability of most of the diffusion cell samples were measured to evaluate the correlation of these two variables with tracer matrix diffusion coefficients divided by the free-water diffusion coefficient ( Dm/ D*). To investigate the influence of fracture coating minerals on matrix diffusion, ten of the diffusion cells represented paired samples from the same depth interval in which one sample contained a fracture surface with mineral coatings and the other sample consisted of only pure matrix. The log of ( Dm/ D*) was found to be positively correlated with both the matrix porosity and the log of matrix permeability. A multiple linear regression analysis indicated that both parameters contributed significantly to the regression at the 95% confidence level. However, the log of the matrix diffusion coefficient was more highly-correlated with the log of matrix permeability than with matrix porosity, which suggests that matrix diffusion coefficients, like matrix permeabilities, have a greater dependence on the interconnectedness of matrix porosity than on the matrix porosity itself. The regression equation for the volcanic rocks was found to provide satisfactory predictions of log( Dm/ D*) for other types of rocks with similar ranges of matrix porosity and permeability as the volcanic rocks, but it did a poorer job predicting log( Dm/ D*) for rocks with lower porosities and/or permeabilities. The presence of mineral coatings on fracture walls did not appear to have a significant effect on matrix diffusion in the ten paired diffusion cell experiments.

Correlation between structure, retention, property, and activity of biologically relevant 1,7-bis(aminoalkyl)diazachrysene derivatives.

PubMed

Šegan, Sandra; Trifković, Jelena; Verbić, Tatjana; Opsenica, Dejan; Zlatović, Mario; Burnett, James; Šolaja, Bogdan; Milojković-Opsenica, Dušanka

2013-01-01

The physicochemical properties, retention parameters (R(M)(0)), partition coefficients (logP(OW)), and pK(a) values for a series of thirteen 1,7-bis(aminoalkyl) diazachrysene (1,7-DAAC) derivatives were determined in order to reveal the characteristics responsible for their biological behavior. The investigated compounds inhibit three unrelated pathogens (the Botulinum neurotoxin serotype A light chain (BoNT/A LC), Plasmodium falciparum malaria, and Ebola filovirus) via three different mechanisms of action. To determine the most influential factors governing the retention and activities of the investigated diazachrysenes, R(M)(0), logP(OW), and biological activity values were correlated with 2D and 3D molecular descriptors, using a partial least squares regression. The resulting quantitative structure-retention (property) relationships indicate the importance of descriptors related to the hydrophobicity of the molecules (e.g., predicted partition coefficients and hydrophobic surface area). Quantitative structure-activity relationship models for describing biological activity against the BoNT/A LC and malarial strains also include overall compound polarity, electron density distribution, and proton donor/acceptor potential. Furthermore, models for Ebola filovirus inhibition are presented qualitatively to provide insights into parameters that may contribute to the compounds' antiviral activities. Overall, the models form the basis for selecting structural features that significantly affect the compound's absorption, distribution, metabolism, excretion, and toxicity profiles. Copyright © 2012 Elsevier B.V. All rights reserved.

Mass and heat transfer in crushed oil shale

DOE Office of Scientific and Technical Information (OSTI.GOV)

Carley, J.F.; Ott, L.L.; Swecker, J.L.

1995-03-01

Studies of heat and mass transfer in packed beds, which disagree substantially in their findings, have nearly all been done with beds of regular particles of uniform size, whereas oil-shale retorting involves particles of diverse irregular shapes and sizes. The authors, in 349 runs, measured mass-transfer rates front naphthalene particles buried in packed beds by passing through air at room temperature. An exact catalog between convection of heat and mass makes it possible to infer heat-transfer coefficients from measured mass-transfer coefficients and fluid properties. Some beds consisted of spheres, naphthalene and inert, of the same, contrasting or distributed sizes. Inmore » some runs, naphthalene spheres were buried in beds of crushed shale, some in narrow screen ranges and others with a wide size range. In others, naphthalene lozenges of different shapes were buried in beds of crushed shale in various bed axis orientations. This technique permits calculation of the mass-transfer coefficient for each active particle in the bed rather than, as in most past studies, for the bed as a whole. The data are analyzed by the traditional correlation of Colburn j{sub D} vs. Reynolds number and by multiple regression of the mass-transfer coefficient on air rate, sizes of active and inert particles, void fraction, and temperature. Principal findings are: local Reynolds number should be based on the active-particle size, not the average for the whole bed; differences between shallow and deep beds are not appreciable; mass transfer is 26% faster for spheres and lozenges buried in shale than in all-sphere beds; orientation of lozenges in shale beds has little or no effect on mass-transfer rate; and for mass or heat transfer in shale beds, log(j{center_dot}{epsilon}) = {minus}0.0747 - 0.6344 log N{sub Re} + 0. 0592 log {sup 2} N{sub Re}.« less

Estimating the Octanol/Water Partition Coefficient for Aliphatic Organic Compounds Using Semi-Empirical Electrotopological Index

PubMed Central

Souza, Erica Silva; Zaramello, Laize; Kuhnen, Carlos Alberto; Junkes, Berenice da Silva; Yunes, Rosendo Augusto; Heinzen, Vilma Edite Fonseca

2011-01-01

A new possibility for estimating the octanol/water coefficient (log P) was investigated using only one descriptor, the semi-empirical electrotopological index (ISET). The predictability of four octanol/water partition coefficient (log P) calculation models was compared using a set of 131 aliphatic organic compounds from five different classes. Log P values were calculated employing atomic-contribution methods, as in the Ghose/Crippen approach and its later refinement, AlogP; using fragmental methods through the ClogP method; and employing an approach considering the whole molecule using topological indices with the MlogP method. The efficiency and the applicability of the ISET in terms of calculating log P were demonstrated through good statistical quality (r > 0.99; s < 0.18), high internal stability and good predictive ability for an external group of compounds in the same order as the widely used models based on the fragmental method, ClogP, and the atomic contribution method, AlogP, which are among the most used methods of predicting log P. PMID:22072945

Estimating the octanol/water partition coefficient for aliphatic organic compounds using semi-empirical electrotopological index.

PubMed

Souza, Erica Silva; Zaramello, Laize; Kuhnen, Carlos Alberto; Junkes, Berenice da Silva; Yunes, Rosendo Augusto; Heinzen, Vilma Edite Fonseca

2011-01-01

A new possibility for estimating the octanol/water coefficient (log P) was investigated using only one descriptor, the semi-empirical electrotopological index (I(SET)). The predictability of four octanol/water partition coefficient (log P) calculation models was compared using a set of 131 aliphatic organic compounds from five different classes. Log P values were calculated employing atomic-contribution methods, as in the Ghose/Crippen approach and its later refinement, AlogP; using fragmental methods through the ClogP method; and employing an approach considering the whole molecule using topological indices with the MlogP method. The efficiency and the applicability of the I(SET) in terms of calculating log P were demonstrated through good statistical quality (r > 0.99; s < 0.18), high internal stability and good predictive ability for an external group of compounds in the same order as the widely used models based on the fragmental method, ClogP, and the atomic contribution method, AlogP, which are among the most used methods of predicting log P.

Estimation of Koc values for deuterated benzene, toluene, and ethylbenzene, and application to ground water contamination studies.

PubMed

Poulson, S R; Drever, J I; Colberg, P J

1997-11-01

Sorption partition coefficients between water and organic carbon (Koc) for deuterated benzene, toluene, and ethylbenzene have been estimated by measuring values of the octanol-water partition coefficient (Kow) and HPLC retention factors (k1), which correlate closely to values of Koc. Measured values of log Kow for non-deuterated and deuterated toluene are 2.77 (+/- 0.02) and 2.78 (+/- 0.04), respectively, indicating that within experimental error, log Koc for deuterated and non-deuterated toluene are the same. The HPLC method provides greater precision, and yields values of delta log Koc (= log Koc [deuterated]-log Koc [non-deuterated]) of -0.021 (+/- 0.001) for benzene, -0.028 (+/- 0.002) for toluene, and -0.035 (+/- 0.003) for ethylbenzene. The small values of delta log Koc demonstrates that deuterated compounds are excellent tracers for the hydrologic behavior of ground water contaminants.

Daily Magnesium Intake and Serum Magnesium Concentration among Japanese People

PubMed Central

Akizawa, Yoriko; Koizumi, Sadayuki; Itokawa, Yoshinori; Ojima, Toshiyuki; Nakamura, Yosikazu; Tamura, Tarou; Kusaka, Yukinori

2008-01-01

Background The vitamins and minerals that are deficient in the daily diet of a normal adult remain unknown. To answer this question, we conducted a population survey focusing on the relationship between dietary magnesium intake and serum magnesium level. Methods The subjects were 62 individuals from Fukui Prefecture who participated in the 1998 National Nutrition Survey. The survey investigated the physical status, nutritional status, and dietary data of the subjects. Holidays and special occasions were avoided, and a day when people are most likely to be on an ordinary diet was selected as the survey date. Results The mean (±standard deviation) daily magnesium intake was 322 (±132), 323 (±163), and 322 (±147) mg/day for men, women, and the entire group, respectively. The mean (±standard deviation) serum magnesium concentration was 20.69 (±2.83), 20.69 (±2.88), and 20.69 (±2.83) ppm for men, women, and the entire group, respectively. The distribution of serum magnesium concentration was normal. Dietary magnesium intake showed a log-normal distribution, which was then transformed by logarithmic conversion for examining the regression coefficients. The slope of the regression line between the serum magnesium concentration (Y ppm) and daily magnesium intake (X mg) was determined using the formula Y = 4.93 (log10X) + 8.49. The coefficient of correlation (r) was 0.29. A regression line (Y = 14.65X + 19.31) was observed between the daily intake of magnesium (Y mg) and serum magnesium concentration (X ppm). The coefficient of correlation was 0.28. Conclusion The daily magnesium intake correlated with serum magnesium concentration, and a linear regression model between them was proposed. PMID:18635902

Comparison of adsorption coefficient (K[sub oc]) for soils and HPLC retention factors of aromatic hydrocarbons using a chemically immobilized humic acid column in RP-HPLC

DOE Office of Scientific and Technical Information (OSTI.GOV)

Szabo, G.; Bulman, R.A.

The determination of soil adsorption coefficients (K[sub oc]) via HPLC capacity factors (k[prime]) has been studied, including the effect of column type and mobile phase composition on the correlation between log K[sub oc] and log k[prime]. K[sub oc] values obtained by procedures other than HPLC correlate well with HPLC capacity factors determined on a chemically immobilized humic acid stationary phase, and it is suggested that this phase is a better model for the sorption onto soil or sediment than the octadecyl-, phenyl- and ethylsilica phases. By using log k[prime][sub w] a theoretical capacity factor has been obtained by extrapolation ofmore » the retention data in a binary solvent system to pure aqueous eluent. There is a better correlation between log K[sub oc] and log k[prime][sub w] than the correlation between log K[sub oc] and log k[prime].« less

Improved method estimating bioconcentration/bioaccumulation factor from octanol/water partition coefficient

DOE Office of Scientific and Technical Information (OSTI.GOV)

Meylan, W.M.; Howard, P.H.; Aronson, D.

1999-04-01

A compound`s bioconcentration factor (BDF) is the most commonly used indicator of its tendency to accumulate in aquatic organisms from the surrounding medium. Because it is expensive to measure, the BCF is generally estimated from the octanol/water partition coefficient (K{sub ow}), but currently used regression equations were developed from small data sets that do not adequately represent the wide range of chemical substances now subject to review. To develop and improved method, the authors collected BCF data in a file that contained information on measured BCFs and other key experimental details for 694 chemicals. Log BCF was then regressed againstmore » log K{sub ow} and chemicals with significant deviations from the line of best fit were analyzed by chemical structure. The resulting algorithm classifies a substance as either nonionic or ionic, the latter group including carboxylic acids, sulfonic acids and their salts, and quaternary N compounds. Log BCF for nonionics is estimated from log K{sub ow} and a series of correction factors if applicable; different equations apply for log K{sub ow} 1.0 to 7.0 and >7.0. For ionics, chemicals are categorized by log K{sub ow} and a log BCF in the range 0.5 to 1.75 is assigned. Organometallics, nonionics with long alkyl chains, and aromatic azo compounds receive special treatment. The correlation coefficient and mean error for log BCF indicate that the new method is a significantly better fit to existing data than other methods.« less

Calculation of distribution coefficients in the SAMPL5 challenge from atomic solvation parameters and surface areas.

PubMed

Santos-Martins, Diogo; Fernandes, Pedro Alexandrino; Ramos, Maria João

2016-11-01

In the context of SAMPL5, we submitted blind predictions of the cyclohexane/water distribution coefficient (D) for a series of 53 drug-like molecules. Our method is purely empirical and based on the additive contribution of each solute atom to the free energy of solvation in water and in cyclohexane. The contribution of each atom depends on the atom type and on the exposed surface area. Comparatively to similar methods in the literature, we used a very small set of atomic parameters: only 10 for solvation in water and 1 for solvation in cyclohexane. As a result, the method is protected from overfitting and the error in the blind predictions could be reasonably estimated. Moreover, this approach is fast: it takes only 0.5 s to predict the distribution coefficient for all 53 SAMPL5 compounds, allowing its application in virtual screening campaigns. The performance of our approach (submission 49) is modest but satisfactory in view of its efficiency: the root mean square error (RMSE) was 3.3 log D units for the 53 compounds, while the RMSE of the best performing method (using COSMO-RS) was 2.1 (submission 16). Our method is implemented as a Python script available at https://github.com/diogomart/SAMPL5-DC-surface-empirical .

A FORTRAN program for multivariate survival analysis on the personal computer.

PubMed

Mulder, P G

1988-01-01

In this paper a FORTRAN program is presented for multivariate survival or life table regression analysis in a competing risks' situation. The relevant failure rate (for example, a particular disease or mortality rate) is modelled as a log-linear function of a vector of (possibly time-dependent) explanatory variables. The explanatory variables may also include the variable time itself, which is useful for parameterizing piecewise exponential time-to-failure distributions in a Gompertz-like or Weibull-like way as a more efficient alternative to Cox's proportional hazards model. Maximum likelihood estimates of the coefficients of the log-linear relationship are obtained from the iterative Newton-Raphson method. The program runs on a personal computer under DOS; running time is quite acceptable, even for large samples.

PyLDTk: Python toolkit for calculating stellar limb darkening profiles and model-specific coefficients for arbitrary filters

NASA Astrophysics Data System (ADS)

Parviainen, Hannu

2015-10-01

PyLDTk automates the calculation of custom stellar limb darkening (LD) profiles and model-specific limb darkening coefficients (LDC) using the library of PHOENIX-generated specific intensity spectra by Husser et al. (2013). It facilitates exoplanet transit light curve modeling, especially transmission spectroscopy where the modeling is carried out for custom narrow passbands. PyLDTk construct model-specific priors on the limb darkening coefficients prior to the transit light curve modeling. It can also be directly integrated into the log posterior computation of any pre-existing transit modeling code with minimal modifications to constrain the LD model parameter space directly by the LD profile, allowing for the marginalization over the whole parameter space that can explain the profile without the need to approximate this constraint by a prior distribution. This is useful when using a high-order limb darkening model where the coefficients are often correlated, and the priors estimated from the tabulated values usually fail to include these correlations.

Standing timber coefficients for Indiana walnut log production.

Treesearch

James E. Blyth; Edwin Kallio; John C. Callahan

1969-01-01

If the volume of walnut veneer logs and saw logs received at processing plants from Indiana forests is known, conversion factors developed in this paper can be used to determine how much timber was cut to provide these logs and the kinds of timber that were cut (sawtimber, cull trees, trees on nonforest land, etc.).

COMPARISON OF THE OCTANOL-AIR PARTITION COEFFICIENT AND LIQUID-PHASE VAPOR PRESSURE AS DESCRIPTORS FOR PARTICLE/GAS PARTITIONING USING LABORATORY AND FIELD DATA FOR PCBS AND PCNS

EPA Science Inventory

The conventional Junge-Pankow adsorption model uses the sub-cooled liquid vapor pressure (pLo) as a correlation parameter for gas/particle interactions. An alternative is the octanol-air partition coefficient (Koa) absorption model. Log-log plots of the particle-gas partition c...

Effect of Atomic Charges on Octanol-Water Partition Coefficient Using Alchemical Free Energy Calculation.

PubMed

Ogata, Koji; Hatakeyama, Makoto; Nakamura, Shinichiro

2018-02-15

The octanol-water partition coefficient (log P ow ) is an important index for measuring solubility, membrane permeability, and bioavailability in the drug discovery field. In this paper, the log P ow values of 58 compounds were predicted by alchemical free energy calculation using molecular dynamics simulation. In free energy calculations, the atomic charges of the compounds are always fixed. However, they must be recalculated for each solvent. Therefore, three different sets of atomic charges were tested using quantum chemical calculations, taking into account vacuum, octanol, and water environments. The calculated atomic charges in the different environments do not necessarily influence the correlation between calculated and experimentally measured ∆ G water values. The largest correlation coefficient values of the solvation free energy in water and octanol were 0.93 and 0.90, respectively. On the other hand, the correlation coefficient of log P ow values calculated from free energies, the largest of which was 0.92, was sensitive to the combination of the solvation free energies calculated from the calculated atomic charges. These results reveal that the solvent assumed in the atomic charge calculation is an important factor determining the accuracy of predicted log P ow values.

Correlations between chromatographic parameters and bioactivity predictors of potential herbicides.

PubMed

Janicka, Małgorzata

2014-08-01

Different liquid chromatography techniques, including reversed-phase liquid chromatography on Purosphere RP-18e, IAM.PC.DD2 and Cosmosil Cholester columns and micellar liqud chromatography with a Purosphere RP-8e column and using buffered sodium dodecyl sulfate-acetonitrile as the mobile phase, were applied to study the lipophilic properties of 15 newly synthesized phenoxyacetic and carbamic acid derivatives, which are potential herbicides. Chromatographic lipophilicity descriptors were used to extrapolate log k parameters (log kw and log km) and log k values. Partitioning lipophilicity descriptors, i.e., log P coefficients in an n-octanol-water system, were computed from the molecular structures of the tested compounds. Bioactivity descriptors, including partition coefficients in a water-plant cuticle system and water-human serum albumin and coefficients for human skin partition and permeation were calculated in silico by ACD/ADME software using the linear solvation energy relationship of Abraham. Principal component analysis was applied to describe similarities between various chromatographic and partitioning lipophilicities. Highly significant, predictive linear relationships were found between chromatographic parameters and bioactivity descriptors. © The Author [2013]. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

Bioaccumulation of short chain chlorinated paraffins in a typical freshwater food web contaminated by e-waste in south china: Bioaccumulation factors, tissue distribution, and trophic transfer.

PubMed

Sun, Runxia; Luo, Xiaojun; Tang, Bin; Chen, Laiguo; Liu, Yu; Mai, Bixian

2017-03-01

Short chain chlorinated paraffins (SCCPs) are under review for inclusion into the Stockholm Convention on Persistent Organic Pollutants. However, limited information is available on their bioaccumulation and biomagnification in ecosystems, which is hindering evaluation of their ecological and health risks. In the present study, wild aquatic organisms (fish and invertebrates), water, and sediment collected from an enclosed freshwater pond contaminated by electronic waste (e-waste) were analyzed to investigate the bioaccumulation, distribution, and trophic transfer of SCCPs in the aquatic ecosystem. SCCPs were detected in all of the investigated aquatic species at concentrations of 1700-95,000 ng/g lipid weight. The calculated bioaccumulation factors (BAFs) varied from 2.46 to 3.49. The relationship between log BAF and the octanol/water partition coefficient (log K OW ) for benthopelagic omnivorous fish species followed the empirical model of bioconcentration, indicating that bioconcentration plays an important role in accumulation of SCCPs. In contrast, the relationship for the benthic carnivorous fish and invertebrates was not consistent with the empirical model of bioconcentration, implying that the bioaccumulation of SCCPs in these species could be more influenced by other complex factors (e.g., habitat and feeding habit). Preferential distribution in the liver rather than in other tissues (e.g., muscle, gills, skin, and kidneys) was noted for the SCCP congeners with higher log K OW , and bioaccumulation pathway (i.e. water or sediment) can affect the tissue distribution of SCCP congeners. SCCPs underwent trophic dilution in the aquatic food web, and the trophic magnification factor (TMF) values of SCCP congener groups significantly correlated with their corresponding log K OW values (p < 0.0001). The present study results improved our understanding on the environmental behavior and fate of SCCPs in aquatic ecosystem. Copyright © 2016 Elsevier Ltd. All rights reserved.

Evaluation of the use of partition coefficients and molecular surface properties as predictors of drug absorption: a provisional biopharmaceutical classification of the list of national essential medicines of Pakistan

PubMed Central

Shawahna, R.; Rahman, NU.

2011-01-01

Background and the purpose of the study Partition coefficients (log D and log P) and molecular surface area (PSA) are potential predictors of the intestinal permeability of drugs. The aim of this investigation was to evaluate and compare these intestinal permeability indicators. Methods Aqueous solubility data were obtained from literature or calculated using ACD/Labs and ALOGPS. Permeability data were predicted based on log P, log D at pH 6.0 (log D6.0), and PSA. Results Metoprolol's log P, log D6.0, and a PSA of <65 Å correctly predicted 55.9%, 50.8% and 54.2% of permeability classes, respectively. Labetalol's log P, log D6.0 and PSA correctly predicted 54.2%, 64.4% and 61% of permeability classes, respectively. Log D6.0 correlated well (81%) with Caco-2 permeability (Papp). Of the list of national essential medicines, 135 orally administered drugs were classified into biopharmaceutical classification system (BCS). Of these, 57 (42.2%), 28 (20.7%), 44 (32.6%), and 6 (4.4%) were class I, II, III and IV respectively. Conclusion Log D6.0 showed better prediction capability than log P. Metoprolol as permeability internal standard was more conservative than labetalol. PMID:22615645

The SAMPL5 challenge for embedded-cluster integral equation theory: solvation free energies, aqueous p K a, and cyclohexane-water log D

NASA Astrophysics Data System (ADS)

Tielker, Nicolas; Tomazic, Daniel; Heil, Jochen; Kloss, Thomas; Ehrhart, Sebastian; Güssregen, Stefan; Schmidt, K. Friedemann; Kast, Stefan M.

2016-11-01

We predict cyclohexane-water distribution coefficients (log D 7.4) for drug-like molecules taken from the SAMPL5 blind prediction challenge by the "embedded cluster reference interaction site model" (EC-RISM) integral equation theory. This task involves the coupled problem of predicting both partition coefficients (log P) of neutral species between the solvents and aqueous acidity constants (p K a) in order to account for a change of protonation states. The first issue is addressed by calibrating an EC-RISM-based model for solvation free energies derived from the "Minnesota Solvation Database" (MNSOL) for both water and cyclohexane utilizing a correction based on the partial molar volume, yielding a root mean square error (RMSE) of 2.4 kcal mol-1 for water and 0.8-0.9 kcal mol-1 for cyclohexane depending on the parametrization. The second one is treated by employing on one hand an empirical p K a model (MoKa) and, on the other hand, an EC-RISM-derived regression of published acidity constants (RMSE of 1.5 for a single model covering acids and bases). In total, at most 8 adjustable parameters are necessary (2-3 for each solvent and two for the p K a) for training solvation and acidity models. Applying the final models to the log D 7.4 dataset corresponds to evaluating an independent test set comprising other, composite observables, yielding, for different cyclohexane parametrizations, 2.0-2.1 for the RMSE with the first and 2.2-2.8 with the combined first and second SAMPL5 data set batches. Notably, a pure log P model (assuming neutral species only) performs statistically similarly for these particular compounds. The nature of the approximations and possible perspectives for future developments are discussed.

The variability of standard artificial soils: cadmium and phenanthrene sorption measured by a batch equilibrium method.

PubMed

Bielská, Lucie; Hovorková, Ivana; Kuta, Jan; Machát, Jiří; Hofman, Jakub

2017-01-01

Artificial soil (AS) is used in soil ecotoxicology as a test medium or reference matrix. AS is prepared according to standard OECD/ISO protocols and components of local sources are usually used by laboratories. This may result in significant inter-laboratory variations in AS properties and, consequently, in the fate and bioavailability of tested chemicals. In order to reveal the extent and sources of variations, the batch equilibrium method was applied to measure the sorption of 2 model compounds (phenanthrene and cadmium) to 21 artificial soils from different laboratories. The distribution coefficients (K d ) of phenanthrene and cadmium varied over one order of magnitude: from 5.3 to 61.5L/kg for phenanthrene and from 17.9 to 190L/kg for cadmium. Variations in phenanthrene sorption could not be reliably explained by measured soil properties; not even by the total organic carbon (TOC) content which was expected. Cadmium logK d values significantly correlated with cation exchange capacity (CEC), pH H2O and pH KCl , with Pearson correlation coefficients of 0.62, 0.80, and 0.79, respectively. CEC and pH H2O together were able to explain 72% of cadmium logK d variability in the following model: logK d =0.29pH H2O +0.0032 CEC -0.53. Similarly, 66% of cadmium logK d variability could be explained by CEC and pH KCl in the model: logKd=0.27pH KCl +0.0028 CEC -0.23. Variable cadmium sorption in differing ASs could be partially treated with these models. However, considering the unpredictable variability of phenanthrene sorption, a more reliable solution for reducing the variability of ASs from different laboratories would be better harmonization of AS preparation and composition. Copyright © 2016 Elsevier Inc. All rights reserved.

The SAMPL5 challenge for embedded-cluster integral equation theory: solvation free energies, aqueous pK a, and cyclohexane-water log D.

PubMed

Tielker, Nicolas; Tomazic, Daniel; Heil, Jochen; Kloss, Thomas; Ehrhart, Sebastian; Güssregen, Stefan; Schmidt, K Friedemann; Kast, Stefan M

2016-11-01

We predict cyclohexane-water distribution coefficients (log D 7.4 ) for drug-like molecules taken from the SAMPL5 blind prediction challenge by the "embedded cluster reference interaction site model" (EC-RISM) integral equation theory. This task involves the coupled problem of predicting both partition coefficients (log P) of neutral species between the solvents and aqueous acidity constants (pK a ) in order to account for a change of protonation states. The first issue is addressed by calibrating an EC-RISM-based model for solvation free energies derived from the "Minnesota Solvation Database" (MNSOL) for both water and cyclohexane utilizing a correction based on the partial molar volume, yielding a root mean square error (RMSE) of 2.4 kcal mol -1 for water and 0.8-0.9 kcal mol -1 for cyclohexane depending on the parametrization. The second one is treated by employing on one hand an empirical pK a model (MoKa) and, on the other hand, an EC-RISM-derived regression of published acidity constants (RMSE of 1.5 for a single model covering acids and bases). In total, at most 8 adjustable parameters are necessary (2-3 for each solvent and two for the pK a ) for training solvation and acidity models. Applying the final models to the log D 7.4 dataset corresponds to evaluating an independent test set comprising other, composite observables, yielding, for different cyclohexane parametrizations, 2.0-2.1 for the RMSE with the first and 2.2-2.8 with the combined first and second SAMPL5 data set batches. Notably, a pure log P model (assuming neutral species only) performs statistically similarly for these particular compounds. The nature of the approximations and possible perspectives for future developments are discussed.

Boundary curves of individual items in the distribution of total depressive symptom scores approximate an exponential pattern in a general population.

PubMed

Tomitaka, Shinichiro; Kawasaki, Yohei; Ide, Kazuki; Akutagawa, Maiko; Yamada, Hiroshi; Furukawa, Toshiaki A; Ono, Yutaka

2016-01-01

Previously, we proposed a model for ordinal scale scoring in which individual thresholds for each item constitute a distribution by each item. This lead us to hypothesize that the boundary curves of each depressive symptom score in the distribution of total depressive symptom scores follow a common mathematical model, which is expressed as the product of the frequency of the total depressive symptom scores and the probability of the cumulative distribution function of each item threshold. To verify this hypothesis, we investigated the boundary curves of the distribution of total depressive symptom scores in a general population. Data collected from 21,040 subjects who had completed the Center for Epidemiologic Studies Depression Scale (CES-D) questionnaire as part of a national Japanese survey were analyzed. The CES-D consists of 20 items (16 negative items and four positive items). The boundary curves of adjacent item scores in the distribution of total depressive symptom scores for the 16 negative items were analyzed using log-normal scales and curve fitting. The boundary curves of adjacent item scores for a given symptom approximated a common linear pattern on a log normal scale. Curve fitting showed that an exponential fit had a markedly higher coefficient of determination than either linear or quadratic fits. With negative affect items, the gap between the total score curve and boundary curve continuously increased with increasing total depressive symptom scores on a log-normal scale, whereas the boundary curves of positive affect items, which are not considered manifest variables of the latent trait, did not exhibit such increases in this gap. The results of the present study support the hypothesis that the boundary curves of each depressive symptom score in the distribution of total depressive symptom scores commonly follow the predicted mathematical model, which was verified to approximate an exponential mathematical pattern.

Boundary curves of individual items in the distribution of total depressive symptom scores approximate an exponential pattern in a general population

PubMed Central

Kawasaki, Yohei; Akutagawa, Maiko; Yamada, Hiroshi; Furukawa, Toshiaki A.; Ono, Yutaka

2016-01-01

Background Previously, we proposed a model for ordinal scale scoring in which individual thresholds for each item constitute a distribution by each item. This lead us to hypothesize that the boundary curves of each depressive symptom score in the distribution of total depressive symptom scores follow a common mathematical model, which is expressed as the product of the frequency of the total depressive symptom scores and the probability of the cumulative distribution function of each item threshold. To verify this hypothesis, we investigated the boundary curves of the distribution of total depressive symptom scores in a general population. Methods Data collected from 21,040 subjects who had completed the Center for Epidemiologic Studies Depression Scale (CES-D) questionnaire as part of a national Japanese survey were analyzed. The CES-D consists of 20 items (16 negative items and four positive items). The boundary curves of adjacent item scores in the distribution of total depressive symptom scores for the 16 negative items were analyzed using log-normal scales and curve fitting. Results The boundary curves of adjacent item scores for a given symptom approximated a common linear pattern on a log normal scale. Curve fitting showed that an exponential fit had a markedly higher coefficient of determination than either linear or quadratic fits. With negative affect items, the gap between the total score curve and boundary curve continuously increased with increasing total depressive symptom scores on a log-normal scale, whereas the boundary curves of positive affect items, which are not considered manifest variables of the latent trait, did not exhibit such increases in this gap. Discussion The results of the present study support the hypothesis that the boundary curves of each depressive symptom score in the distribution of total depressive symptom scores commonly follow the predicted mathematical model, which was verified to approximate an exponential mathematical pattern. PMID:27761346

Polarographic determination of lead hydroxide formation constants at low ionic strength

USGS Publications Warehouse

Lind, Carol J.

1978-01-01

Values of formation constants for lead hydroxide at 25 ??C were calculated from normal pulse polarographic measurements of 10-6 M lead in 0.01 M sodium perchlorate. The low concentrations simulate those found in many freshwaters, permitting direct application of the values when considering distributions of lead species. The precise evaluation of species distribution in waters at other ionic strengths requires activity coefficient corrections. As opposed to much of the previously published work done at high ionic strength, the values reported here were obtained at low ionic strength, permitting use of smaller and better defined activity coefficient corrections. These values were further confirmed by differential-pulse polarography and differential-pulse anodic stripping voltammetry data. The logs of the values for ??1??? ??2???, and ??3??? were calculated to be 6.59, 10.80, and 13.63, respectively. When corrected to zero ionic strength these values were calculated to be 6.77, 11.07, and 13.89, respectively.

Modelling the spreading rate of controlled communicable epidemics through an entropy-based thermodynamic model

NASA Astrophysics Data System (ADS)

Wang, WenBin; Wu, ZiNiu; Wang, ChunFeng; Hu, RuiFeng

2013-11-01

A model based on a thermodynamic approach is proposed for predicting the dynamics of communicable epidemics assumed to be governed by controlling efforts of multiple scales so that an entropy is associated with the system. All the epidemic details are factored into a single and time-dependent coefficient, the functional form of this coefficient is found through four constraints, including notably the existence of an inflexion point and a maximum. The model is solved to give a log-normal distribution for the spread rate, for which a Shannon entropy can be defined. The only parameter, that characterizes the width of the distribution function, is uniquely determined through maximizing the rate of entropy production. This entropy-based thermodynamic (EBT) model predicts the number of hospitalized cases with a reasonable accuracy for SARS in the year 2003. This EBT model can be of use for potential epidemics such as avian influenza and H7N9 in China.

Modelling of PM10 concentration for industrialized area in Malaysia: A case study in Shah Alam

NASA Astrophysics Data System (ADS)

N, Norazian Mohamed; Abdullah, M. M. A.; Tan, Cheng-yau; Ramli, N. A.; Yahaya, A. S.; Fitri, N. F. M. Y.

In Malaysia, the predominant air pollutants are suspended particulate matter (SPM) and nitrogen dioxide (NO2). This research is on PM10 as they may trigger harm to human health as well as environment. Six distributions, namely Weibull, log-normal, gamma, Rayleigh, Gumbel and Frechet were chosen to model the PM10 observations at the chosen industrial area i.e. Shah Alam. One-year period hourly average data for 2006 and 2007 were used for this research. For parameters estimation, method of maximum likelihood estimation (MLE) was selected. Four performance indicators that are mean absolute error (MAE), root mean squared error (RMSE), coefficient of determination (R2) and prediction accuracy (PA), were applied to determine the goodness-of-fit criteria of the distributions. The best distribution that fits with the PM10 observations in Shah Alamwas found to be log-normal distribution. The probabilities of the exceedences concentration were calculated and the return period for the coming year was predicted from the cumulative density function (cdf) obtained from the best-fit distributions. For the 2006 data, Shah Alam was predicted to exceed 150 μg/m3 for 5.9 days in 2007 with a return period of one occurrence per 62 days. For 2007, the studied area does not exceed the MAAQG of 150 μg/m3

Calculation of the octanol-water partition coefficient of armchair polyhex BN nanotubes

NASA Astrophysics Data System (ADS)

Mohammadinasab, E.; Pérez-Sánchez, H.; Goodarzi, M.

2017-12-01

A predictive model for determination partition coefficient (log P) of armchair polyhex BN nanotubes by using simple descriptors was built. The relationship between the octanol-water log P and quantum chemical descriptors, electric moments, and topological indices of some armchair polyhex BN nanotubes with various lengths and fixed circumference are represented. Based on density functional theory electric moments and physico-chemical properties of those nanotubes are calculated.

Novel medium-throughput technique for investigating drug-cyclodextrin complexation by pH-metric titration using the partition coefficient method.

PubMed

Dargó, Gergő; Boros, Krisztina; Péter, László; Malanga, Milo; Sohajda, Tamás; Szente, Lajos; Balogh, György T

2018-05-05

The present study was aimed to develop a medium-throughput screening technique for investigation of cyclodextrin (CD)-active pharmaceutical ingredient (API) complexes. Dual-phase potentiometric lipophilicity measurement, as gold standard technique, was combined with the partition coefficient method (plotting the reciprocal of partition coefficients of APIs as a function of CD concentration). A general equation was derived for determination of stability constants of 1:1 CD-API complexes (K 1:1,CD ) based on solely the changes of partition coefficients (logP o/w N -logP app N ), without measurement of the actual API concentrations. Experimentally determined logP value (-1.64) of 6-deoxy-6[(5/6)-fluoresceinylthioureido]-HPBCD (FITC-NH-HPBCD) was used to estimate the logP value (≈ -2.5 to -3) of (2-hydroxypropyl)-ß-cyclodextrin (HPBCD). The results suggested that the amount of HPBCD can be considered to be inconsequential in the octanol phase. The decrease of octanol volume due to the octanol-CD complexation was considered, thus a corrected octanol-water phase ratio was also introduced. The K 1:1,CD values obtained by this developed method showed a good accordance with the results from other orthogonal methods. Copyright © 2018 Elsevier B.V. All rights reserved.

Threshold resummation of the rapidity distribution for Higgs production at NNLO +NNLL

NASA Astrophysics Data System (ADS)

Banerjee, Pulak; Das, Goutam; Dhani, Prasanna K.; Ravindran, V.

2018-03-01

We present a formalism that resums threshold-enhanced logarithms to all orders in perturbative QCD for the rapidity distribution of any colorless particle produced in hadron colliders. We achieve this by exploiting the factorization properties and K +G equations satisfied by the soft and virtual parts of the cross section. We compute for the first time compact and most general expressions in two-dimensional Mellin space for the resummed coefficients. Using various state-of-the-art multiloop and multileg results, we demonstrate the numerical impact of our resummed results up to next-to-next-to-leading order for the rapidity distribution of the Higgs boson at the LHC. We find that inclusion of these threshold logs through resummation improves the reliability of perturbative predictions.

Microscopic understanding of the complex polymer dynamics in a blend —A molecular-dynamics simulation study

NASA Astrophysics Data System (ADS)

Diddens, D.; Brodeck, M.; Heuer, A.

2011-09-01

Within polymer blends composed of two species with largely different glass transition temperatures like PEO/PMMA, the dynamics of the fast PEO component is severely affected by the rather immobile PMMA, reflected by a breakdown of the typical Rouse scaling. The phenomenological random Rouse model (RRM), in which each monomer has an individual mobility obeying a broad log-normal distribution, has been applied to these blends. Using a newly developed method, we extract the distribution of friction coefficients from MD simulations of a PEO/PMMA blend, thereby testing the RRM explicitly. In our simulations we observe that the distribution is much narrower than expected from the RRM. Here, rather, the presence of additional forward-backward correlations of intermolecular origin is responsible for the anomalous PEO behavior.

[Data distribution and transformation in population based sampling survey of viral load in HIV positive men who have sex with men in China].

PubMed

Dou, Z; Chen, J; Jiang, Z; Song, W L; Xu, J; Wu, Z Y

2017-11-10

Objective: To understand the distribution of population viral load (PVL) data in HIV infected men who have sex with men (MSM), fit distribution function and explore the appropriate estimating parameter of PVL. Methods: The detection limit of viral load (VL) was ≤ 50 copies/ml. Box-Cox transformation and normal distribution tests were used to describe the general distribution characteristics of the original and transformed data of PVL, then the stable distribution function was fitted with test of goodness of fit. Results: The original PVL data fitted a skewed distribution with the variation coefficient of 622.24%, and had a multimodal distribution after Box-Cox transformation with optimal parameter ( λ ) of-0.11. The distribution of PVL data over the detection limit was skewed and heavy tailed when transformed by Box-Cox with optimal λ =0. By fitting the distribution function of the transformed data over the detection limit, it matched the stable distribution (SD) function ( α =1.70, β =-1.00, γ =0.78, δ =4.03). Conclusions: The original PVL data had some censored data below the detection limit, and the data over the detection limit had abnormal distribution with large degree of variation. When proportion of the censored data was large, it was inappropriate to use half-value of detection limit to replace the censored ones. The log-transformed data over the detection limit fitted the SD. The median ( M ) and inter-quartile ranger ( IQR ) of log-transformed data can be used to describe the centralized tendency and dispersion tendency of the data over the detection limit.

Multi-threshold de-noising of electrical imaging logging data based on the wavelet packet transform

NASA Astrophysics Data System (ADS)

Xie, Fang; Xiao, Chengwen; Liu, Ruilin; Zhang, Lili

2017-08-01

A key problem of effectiveness evaluation for fractured-vuggy carbonatite reservoir is how to accurately extract fracture and vug information from electrical imaging logging data. Drill bits quaked during drilling and resulted in rugged surfaces of borehole walls and thus conductivity fluctuations in electrical imaging logging data. The occurrence of the conductivity fluctuations (formation background noise) directly affects the fracture/vug information extraction and reservoir effectiveness evaluation. We present a multi-threshold de-noising method based on wavelet packet transform to eliminate the influence of rugged borehole walls. The noise is present as fluctuations in button-electrode conductivity curves and as pockmarked responses in electrical imaging logging static images. The noise has responses in various scales and frequency ranges and has low conductivity compared with fractures or vugs. Our de-noising method is to decompose the data into coefficients with wavelet packet transform on a quadratic spline basis, then shrink high-frequency wavelet packet coefficients in different resolutions with minimax threshold and hard-threshold function, and finally reconstruct the thresholded coefficients. We use electrical imaging logging data collected from fractured-vuggy Ordovician carbonatite reservoir in Tarim Basin to verify the validity of the multi-threshold de-noising method. Segmentation results and extracted parameters are shown as well to prove the effectiveness of the de-noising procedure.

Environmental Containment Property Estimation Using OSARs in an Expert System

DTIC Science & Technology

1990-09-14

point , melting point , aqueous solubility, octanol/water partition coefficient, vapor pressure, soil/water sorption coefficients, Henry’s Law constants...name, boiling point , melting point , or molecular weight, and the ability to transfer to any of the PEP modules. The chemical property database screen is...Yalkowski et al., 1980): log Ssupercooled liquid = log Ssolid = 0.01(MP - 25) (13) where MP is the compound’s melting point in *C. Property/protiny

On the generation of log-Lévy distributions and extreme randomness

NASA Astrophysics Data System (ADS)

Eliazar, Iddo; Klafter, Joseph

2011-10-01

The log-normal distribution is prevalent across the sciences, as it emerges from the combination of multiplicative processes and the central limit theorem (CLT). The CLT, beyond yielding the normal distribution, also yields the class of Lévy distributions. The log-Lévy distributions are the Lévy counterparts of the log-normal distribution, they appear in the context of ultraslow diffusion processes, and they are categorized by Mandelbrot as belonging to the class of extreme randomness. In this paper, we present a natural stochastic growth model from which both the log-normal distribution and the log-Lévy distributions emerge universally—the former in the case of deterministic underlying setting, and the latter in the case of stochastic underlying setting. In particular, we establish a stochastic growth model which universally generates Mandelbrot’s extreme randomness.

Evaluation of sewage sludge and slow pyrolyzed sewage sludge-derived biochar for adsorption of phenanthrene and pyrene.

PubMed

Zielińska, Anna; Oleszczuk, Patryk

2015-09-01

The present study investigated the sorption of phenanthrene (PHE) and pyrene (PYR) by sewage sludges and sewage sludge-derived biochars. The organic carbon normalized distribution coefficient (log K(OC) for C(w) = 0.01 S(w)) for the sewage sludges ranged from 5.62 L kg(-1) to 5.64 L kg(-1) for PHE and from 5.72 L kg(-1) to 5.75 L kg(-1) for PYR. The conversion of sewage sludges into biochar significantly increased their sorption capacity. The value of log K(OC) for the biochars ranged from 5.54 L kg(-1) to 6.23 L kg(-1) for PHE and from 5.95 L kg(-1) to 6.52 L kg(-1) for PYR depending on temperature of pyrolysis. The dominant process was monolayer adsorption in the micropores and/or multilayer surface adsorption (in the mesopores), which was indicated by the significant correlations between log K(OC) and surface properties of biochars. PYR was sorbed better on the tested materials than PHE. Copyright © 2015 Elsevier Ltd. All rights reserved.

Using pulse field gradient NMR diffusion measurements to define molecular size distributions in glycan preparations.

PubMed

Miller, Michelle C; Klyosov, Anatole; Platt, David; Mayo, Kevin H

2009-07-06

Glycans comprise perhaps the largest biomass in nature, and more and more glycans are used in a number of applications, including those as pharmaceutical agents in the clinic. However, defining glycan molecular weight distributions during and after their preparation is not always straightforward. Here, we use pulse field gradient (PFG) (1)H NMR self-diffusion measurements to assess molecular weight distributions in various glycan preparations. Initially, we derived diffusion coefficients, D, on a series of dextrans with reported weight-average molecular weights from about 5 kDa to 150 kDa. For each dextran sample, we analyzed 15 diffusion decay curves, one from each of the 15 major (1)H resonance envelopes, to provide diffusion coefficients. By measuring D as a function of dextran concentration, we determined D at infinite dilution, D(inf), which allowed estimation of the hydrodynamic radius, R(h), using the Stokes-Einstein relationship. A plot of log D(inf) versus log R(h) was linear and provided a standard calibration curve from which R(h) is estimated for other glycans. We then applied this methodology to investigate two other glycans, an alpha-(1-->2)-L-rhamnosyl-alpha-(1-->4)-D-galacturonosyl with quasi-randomly distributed, mostly terminal beta(1-->4)-linked galactose side-chains (GRG) and an alpha(1-->6)-D-galacto-beta(1-->4)-D-mannan (Davanat), which is presently being tested against cancer in the clinic. Using the dextran-derived calibration curve, we find that average R(h) values for GRG and Davanat are 76+/-6 x 10(-10) m and 56+/-3 x 10(-10) m, with GRG being more polydispersed than Davanat. Results from this study will be useful to investigators requiring knowledge of polysaccharide dispersity, needing to study polysaccharides under various solution conditions, or wanting to follow degradation of polysaccharides during production.

Determination of silicone rubber and low-density polyethylene diffusion and polymer/water partition coefficients for emerging contaminants.

PubMed

Pintado-Herrera, Marina G; Lara-Martín, Pablo A; González-Mazo, Eduardo; Allan, Ian J

2016-09-01

There is a growing interest in assessing the concentration and distribution of new nonregulated organic compounds (emerging contaminants) in the environment. The measurement of freely dissolved concentrations using conventional approaches is challenging because of the low concentrations that may be encountered and their temporally variable emissions. Absorption-based passive sampling enables the estimation of freely dissolved concentrations of hydrophobic contaminants of emerging concern in water. In the present study, calibration was undertaken for 2 polymers, low-density polyethylene (LDPE) and silicone rubber for 11 fragrances, 5 endocrine-disrupting compounds, 7 ultraviolet (UV) filters, and 8 organophosphate flame retardant compounds. Batch experiments were performed to estimate contaminant diffusion coefficients in the polymers (Dp ), which in general decreased with increasing molecular weight. The values for fragrances, endocrine-disrupting compounds, and UV filters were in ranges similar to those previously reported for polycyclic aromatic hydrocarbons, but were 1 order of magnitude lower for organophosphate flame retardant compounds. Silicone rubber had higher Dp values than LDPE and was therefore selected for further experiments to calculate polymer/water partition coefficients (KPW ). The authors observed a positive correlation between log KPW and log octanol/water partition coefficient values. Field testing of silicone rubber passive samplers was undertaken though exposure in the River Alna (Norway) for an exposure time of 21 d to estimate freely dissolved concentration. Some fragrances and UV filters were predominant over other emerging and regulated contaminants, at levels up to 1600 ng L(-1) for galaxolide and 448 ng L(-1) for octocrylene. Environ Toxicol Chem 2016;35:2162-2172. © 2016 SETAC. © 2016 SETAC.

Ordinal probability effect measures for group comparisons in multinomial cumulative link models.

PubMed

Agresti, Alan; Kateri, Maria

2017-03-01

We consider simple ordinal model-based probability effect measures for comparing distributions of two groups, adjusted for explanatory variables. An "ordinal superiority" measure summarizes the probability that an observation from one distribution falls above an independent observation from the other distribution, adjusted for explanatory variables in a model. The measure applies directly to normal linear models and to a normal latent variable model for ordinal response variables. It equals Φ(β/2) for the corresponding ordinal model that applies a probit link function to cumulative multinomial probabilities, for standard normal cdf Φ and effect β that is the coefficient of the group indicator variable. For the more general latent variable model for ordinal responses that corresponds to a linear model with other possible error distributions and corresponding link functions for cumulative multinomial probabilities, the ordinal superiority measure equals exp(β)/[1+exp(β)] with the log-log link and equals approximately exp(β/2)/[1+exp(β/2)] with the logit link, where β is the group effect. Another ordinal superiority measure generalizes the difference of proportions from binary to ordinal responses. We also present related measures directly for ordinal models for the observed response that need not assume corresponding latent response models. We present confidence intervals for the measures and illustrate with an example. © 2016, The International Biometric Society.

Prediction of bioavailability of selected bisphosphonates using in silico methods towards categorization into a biopharmaceutical classification system.

PubMed

Biernacka, Joanna; Betlejewska-Kielak, Katarzyna; Kłosińska-Szmurło, Ewa; Pluciński, Franciszek A; Mazurek, Aleksander P

2013-01-01

The physicochemical properties relevant to biological activity of selected bisphosphonates such as clodronate disodium salt, etidronate disodium salt, pamidronate disodium salt, alendronate sodium salt, ibandronate sodium salt, risedronate sodium salt and zoledronate disodium salt were determined using in silico methods. The main aim of our research was to investigate and propose molecular determinants thataffect bioavailability of above mentioned compounds. These determinants are: stabilization energy (deltaE), free energy of solvation (deltaG(solv)), electrostatic potential, dipole moment, as well as partition and distribution coefficients estimated by the log P and log D values. Presented values indicate that selected bisphosphonates a recharacterized by high solubility and low permeability. The calculated parameters describing both solubility and permeability through biological membranes seem to be a good bioavailability indicators of bisphosphonates examined and can be a useful tool to include into Biopharmaceutical Classification System (BCS) development.

57Fe Mössbauer spectroscopy of mineral assemblages in mantle spinel lherzolites from Cenozoic alkali basalt, eastern China: Petrological applications

NASA Astrophysics Data System (ADS)

Hao, Xi-Luo; Li, Yi-Liang

2013-01-01

Mineral assemblages in spinel lherzolite xenoliths from the Cenozoic alkali basalt of eastern China were analyzed by 57Fe Mössbauer spectroscopy for Fe3+/ΣFe and distribution of Fe2+/Fe3+ in non-equivalent crystal cites. Orthopyroxene, clinopyroxene and spinel have 0.08-0.13, 0.19-0.31 and 0.13-0.23 Fe3+/ΣFe, respectively. The cation-exchange equilibrium temperatures, Fe3+ partition coefficient and oxygen fugacity of the upper mantle peridotites were calculated. The equilibrium temperatures are between 1103 K and 1405 K consistent with those reported elsewhere. The oxygen fugacities of spinel lherzolites calculated with olivine-orthopyroxene-spinel (ΔlogƒO2 from - 1.1 to 0) and clinopyroxene-olivine-orthopyroxene oxybarometers (ΔlogƒO2 from - 2.0 to 0.7) are consistent with previously reported upper mantle values.

Applying the log-normal distribution to target detection

NASA Astrophysics Data System (ADS)

Holst, Gerald C.

1992-09-01

Holst and Pickard experimentally determined that MRT responses tend to follow a log-normal distribution. The log normal distribution appeared reasonable because nearly all visual psychological data is plotted on a logarithmic scale. It has the additional advantage that it is bounded to positive values; an important consideration since probability of detection is often plotted in linear coordinates. Review of published data suggests that the log-normal distribution may have universal applicability. Specifically, the log-normal distribution obtained from MRT tests appears to fit the target transfer function and the probability of detection of rectangular targets.

Comparing capacity coefficient and dual task assessment of visual multitasking workload

DOE Office of Scientific and Technical Information (OSTI.GOV)

Blaha, Leslie M.

Capacity coefficient analysis could offer a theoretically grounded alternative approach to subjective measures and dual task assessment of cognitive workload. Workload capacity or workload efficiency is a human information processing modeling construct defined as the amount of information that can be processed by the visual cognitive system given a specified of amount of time. In this paper, I explore the relationship between capacity coefficient analysis of workload efficiency and dual task response time measures. To capture multitasking performance, I examine how the relatively simple assumptions underlying the capacity construct generalize beyond the single visual decision making tasks. The fundamental toolsmore » for measuring workload efficiency are the integrated hazard and reverse hazard functions of response times, which are defined by log transforms of the response time distribution. These functions are used in the capacity coefficient analysis to provide a functional assessment of the amount of work completed by the cognitive system over the entire range of response times. For the study of visual multitasking, capacity coefficient analysis enables a comparison of visual information throughput as the number of tasks increases from one to two to any number of simultaneous tasks. I illustrate the use of capacity coefficients for visual multitasking on sample data from dynamic multitasking in the modified Multi-attribute Task Battery.« less

Observed, unknown distributions of clinical chemical quantities should be considered to be log-normal: a proposal.

PubMed

Haeckel, Rainer; Wosniok, Werner

2010-10-01

The distribution of many quantities in laboratory medicine are considered to be Gaussian if they are symmetric, although, theoretically, a Gaussian distribution is not plausible for quantities that can attain only non-negative values. If a distribution is skewed, further specification of the type is required, which may be difficult to provide. Skewed (non-Gaussian) distributions found in clinical chemistry usually show only moderately large positive skewness (e.g., log-normal- and χ(2) distribution). The degree of skewness depends on the magnitude of the empirical biological variation (CV(e)), as demonstrated using the log-normal distribution. A Gaussian distribution with a small CV(e) (e.g., for plasma sodium) is very similar to a log-normal distribution with the same CV(e). In contrast, a relatively large CV(e) (e.g., plasma aspartate aminotransferase) leads to distinct differences between a Gaussian and a log-normal distribution. If the type of an empirical distribution is unknown, it is proposed that a log-normal distribution be assumed in such cases. This avoids distributional assumptions that are not plausible and does not contradict the observation that distributions with small biological variation look very similar to a Gaussian distribution.

Computational investigations of physicochemical, pharmacokinetic, toxicological properties and molecular docking of betulinic acid, a constituent of Corypha taliera (Roxb.) with Phospholipase A2 (PLA2).

PubMed

Khan, Mohammad Firoz; Nahar, Nusrat; Rashid, Ridwan Bin; Chowdhury, Akhtaruzzaman; Rashid, Mohammad A

2018-02-02

Betulinic acid (BA) is a natural triterpenoid compound and exhibits a wide range of biological and medicinal properties including anti-inflammatory activity. Therefore, this theoretical investigation is performed to evaluate (a) physicochemical properties such as acid dissociation constant (pKa), distribution coefficient (logD), partition coefficient (logP), aqueous solubility (logS), solvation free energy, dipole moment, polarizability, hyperpolarizability and different reactivity descriptors, (b) pharmacokinetic properties like human intestinal absorption (HIA), cellular permeability, skin permeability (P Skin ), plasma protein binding (PPB), penetration of the blood brain barrier (BBB), (c) toxicological properties including mutagenicity, carcinogenicity, risk of inhibition of hERG gene and (d) molecular mechanism of anti-inflammatory action which will aid the development of analytical method and the synthesis of BA derivatives. The physicochemical properties were calculated using MarvinSketch 15.6.29 and Gaussian 09 software package. The pharmacokinetic and toxicological properties were calculated on online server PreADMET. Further, the molecular docking study was conducted on AutoDock vina in PyRx 0.8. The aqueous solubility increased with increasing pH due to the ionization of BA leading to decrease in distribution coefficient. The solvation energies in water, dimethyl sulfoxide (DMSO), acetonitrile, n-octanol, chloroform and carbon tetrachloride were - 41.74 kJ/mol, - 53.80 kJ/mol, - 66.27 kJ/mol, - 69.64 kJ/mol, - 65.96 kJ/mol and - 60.13 kJ/mol, respectively. From the results of polarizability and softness, it was clear that BA is less stable and hence, kinetically more reactive in water. BA demonstrated good human intestinal absorption (HIA) and moderate cellular permeability. Further, BA also exhibited positive CNS activity due to high permeability through BBB. The toxicological study revealed that BA was a mutagenic compound but noncarcinogenic in mice model. Moreover, molecular docking study of BA with PLA2 revealed that BA interacts with GLY22 & GLY29 through hydrogen bond formation and LEU2, PHE5, HIS6, ALA17, ALA18, HIS47 and TYR51 through different types of hydrophobic interactions. The binding affinity of BA was - 41.00 kJ/mol which is comparable to the binding affinity of potent inhibitor 6-Phenyl-4(R)-(7-Phenyl-heptanoylamino)-hexanoic acid (BR4) (- 33.89 kJ/mol). Our computed properties may assist the development of analytical method to assay BA or to develop BA derivatives with better pharmacokinetic and toxicological profile.

Species-area curves indicate the importance of habitats' contributions to regional biodiversity

USGS Publications Warehouse

Chong, G.W.; Stohlgren, T.J.

2007-01-01

We examined species-area curves, species composition and similarity (Jaccard's coefficients), and species richness in 17 vegetation types to develop a composite index of a vegetation type's contribution to regional species richness. We collected data from 1 to 1000 m2 scales in 147 nested plots in Rocky Mountain National Park, Colorado, USA to compare three species-area curve models' abilities to estimate the number of species observed in each vegetation type. The log(species)-log(area) curve had the largest adjusted coefficients of determination (r2 values) in 12 of the 17 types, followed by the species-log(area) curve with five of the highest values. When the slopes of the curves were corrected for species overlap among plots with Jaccard's coefficients, the species-log(area) curves estimated values closest to those observed. We combined information from species-area curves and measures of heterogeneity with information on the area covered by each vegetation type and found that the types making the greatest contributions to regional biodiversity covered the smallest areas. This approach may provide an accurate and relatively rapid way to rank hotspots of plant diversity within regions of interest.

Measurements of octanol-air partition coefficients, vapor pressures and vaporization enthalpies of the (E) and (Z) isomers of the 2-ethylhexyl 4-methoxycinnamate as parameters of environmental impact assessment.

PubMed

Pegoraro, César N; Chiappero, Malisa S; Montejano, Hernán A

2015-11-01

2-Ethylhexyl 4-methoxycinnamate is one of the UVB blocking agents more widely used in a variety of industrial fields. There are more than one hundred industrial suppliers worldwide. Given the enormous annual consumption of octinoxate, problems that arise due to the accumulation of this compound in nature should be taken into consideration. The GC-RT was used in this work with the aim of determining the vapor pressure, enthalpies of vaporization and octanol-air partition coefficient, for the BBP, DOP, E- and Z-EHMC esters. The results showed that Z-EHMC is almost five times more volatile than E-EHMC. Moreover, BBP, Z-EHMC and E-EHMC can be classified as substances with a relatively low mobility since they lie within the range of 810 and log(PL/Pa)<-4, therefore, a low mobility can be expected. From these parameters, their particle-bound fraction and gas-particle partition coefficient were also derived. Copyright © 2015 Elsevier Ltd. All rights reserved.

Three-parameter modeling of the soil sorption of acetanilide and triazine herbicide derivatives.

PubMed

Freitas, Mirlaine R; Matias, Stella V B G; Macedo, Renato L G; Freitas, Matheus P; Venturin, Nelson

2014-02-01

Herbicides have widely variable toxicity and many of them are persistent soil contaminants. Acetanilide and triazine family of herbicides have widespread use, but increasing interest for the development of new herbicides has been rising to increase their effectiveness and to diminish environmental hazard. The environmental risk of new herbicides can be accessed by estimating their soil sorption (logKoc), which is usually correlated to the octanol/water partition coefficient (logKow). However, earlier findings have shown that this correlation is not valid for some acetanilide and triazine herbicides. Thus, easily accessible quantitative structure-property relationship models are required to predict logKoc of analogues of the these compounds. Octanol/water partition coefficient, molecular weight and volume were calculated and then regressed against logKoc for two series of acetanilide and triazine herbicides using multiple linear regression, resulting in predictive and validated models.

Skin permeability and local tissue concentrations of nonsteroidal anti-inflammatory drugs after topical application.

PubMed

Singh, P; Roberts, M S

1994-01-01

Nonsteroidal anti-inflammatory drugs (NSAIDs) are being administered increasingly by transdermal drug delivery for the treatment of local muscle inflammation. The human epidermal permeabilities of different NSAIDs (salicylic acid, diethylamine salicylate, indomethacin, naproxen, diclofenac and piroxicam) from aqueous solutions is dependent on the drug's lipophilicity. A parabolic relationship was observed when the logarithms of NSAID permeability coefficients were plotted against the logarithms of NSAID octanol-water partition coefficients (log P), the optimum log P being around 3. The local tissue concentrations of these drugs after dermal application in aqueous solutions were then determined in a rat model. The extent of local, as distinct from systemic delivery, for each NSAID was assessed by comparing the tissue concentrations obtained below a treated site to those in contralateral tissues. Local direct penetration was evident for all NSAIDs up to a depth of about 3 to 4 mm below the applied site, with distribution to deeper tissues being mainly through the systemic blood supply. A comparison of the predicted tissue concentrations of each NSAID after its application to human epidermis was then made by a convolution of the epidermal and underlying tissue concentration-time profiles. The estimated tissue concentrations after epidermal application of NSAIDs could be related to their maximal fluxes across epidermis from an applied vehicle.

Synthesis and physicochemical properties of the furan dicarboxylic acid, 3-carboxy-4-methyl-5-propyl-2-furanpropanoic acid, an inhibitor of plasma protein binding in uraemia.

PubMed

Costigan, M G; Gilchrist, T L; Lindup, W E

1996-06-01

The furan dicarboxylic acid, 3-carboxy-4-methyl-5-propyl-2-furanpropanoic acid (5-propyl FPA) accumulates in the plasma of patients with chronic renal failure and is a major contributor to the drug binding defect of uraemic plasma. This acid has also been implicated in several other aspects of the uraemic syndrome: anaemia, irregularities of thyroid function, neurological symptoms and inhibition of active tubular secretion. The acid is not commercially available and its synthesis, starting with Meldrum's acid and methyl succinyl chloride, is described. The pKa values were measured by titration and values of 3.2 and 3.6 respectively were assigned to the carboxylic acid groups attached directly to the ring at position 3 and at position 2 (on the side-chain). The partition coefficient (log P) between hydrochloric acid and octanol was 1.2 and the distribution coefficient (log D; octanol-phosphate buffer pH 7.4) was -0.59. The pKa values and the degree of hydrophobic character of 5-propyl FPA are consistent with those of other protein-bound acids which undergo active tubular secretion by the kidney and this substance may serve as an endogenous marker for the effects of drugs and disease on this process.

Near-infrared hyperspectral imaging and partial least squares regression for rapid and reagentless determination of Enterobacteriaceae on chicken fillets.

PubMed

Feng, Yao-Ze; Elmasry, Gamal; Sun, Da-Wen; Scannell, Amalia G M; Walsh, Des; Morcy, Noha

2013-06-01

Bacterial pathogens are the main culprits for outbreaks of food-borne illnesses. This study aimed to use the hyperspectral imaging technique as a non-destructive tool for quantitative and direct determination of Enterobacteriaceae loads on chicken fillets. Partial least squares regression (PLSR) models were established and the best model using full wavelengths was obtained in the spectral range 930-1450 nm with coefficients of determination R(2)≥ 0.82 and root mean squared errors (RMSEs) ≤ 0.47 log(10)CFUg(-1). In further development of simplified models, second derivative spectra and weighted PLS regression coefficients (BW) were utilised to select important wavelengths. However, the three wavelengths (930, 1121 and 1345 nm) selected from BW were competent and more preferred for predicting Enterobacteriaceae loads with R(2) of 0.89, 0.86 and 0.87 and RMSEs of 0.33, 0.40 and 0.45 log(10)CFUg(-1) for calibration, cross-validation and prediction, respectively. Besides, the constructed prediction map provided the distribution of Enterobacteriaceae bacteria on chicken fillets, which cannot be achieved by conventional methods. It was demonstrated that hyperspectral imaging is a potential tool for determining food sanitation and detecting bacterial pathogens on food matrix without using complicated laboratory regimes. Copyright © 2012 Elsevier Ltd. All rights reserved.

Association of HPA axis hormones with copeptin after psychological stress differs by sex.

PubMed

Spanakis, Elias K; Wand, Gary S; Ji, Nan; Golden, Sherita Hill

2016-01-01

Copeptin levels are elevated in severe medical conditions, an effect that is attributed to elevated arginine vasopressin (AVP) levels in response to physiological stress, resulting in activation of hypothalamus-pituitary-adrenal (HPA) axis. In the current study, we wanted to determine if copeptin is responsive to psychological stress, correlates with cortisol and adrenocorticotropin hormone (ACTH), and if associations differed by sex. In a cross-sectional study that included 100 healthy men (41%) and women (59%) (aged 18-30 years; mean 24.6 ± 3 years), who underwent the Trier Social Stress Test (TSST), we examined the association between percent change (peak-baseline/baseline) in copeptin levels and percent change in log ACTH and cortisol. Three baselines samples were drawn followed by blood sampling at 20, 35, 50, 65 and 85 min after TSST. There was a significant positive association between the percent change in copeptin and the percent change in log-transformed salivary cortisol (β-coefficient=0.95; p=0.02). The association between percent change in copeptin and log-transformed serum cortisol was not statistically significant in the overall population. There was a trend for a non-significant association between percent change in copeptin and percent change in log-transformed ACTH (β-coefficient=1.14; p=0.06). In males, there was a significant positive association between the percent change in copeptin levels and log-transformed salivary (β-coefficient=1.33, p=0.016) and serum cortisol (β-coefficient=0.69, p=0.01), whereas in women there was no statistically significant association. We found a significant positive association between percent change in copeptin and percent change in salivary and serum cortisol among males only. Copyright © 2015 Elsevier Ltd. All rights reserved.

Determination of polydimethylsiloxane–water partition coefficients for ten 1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene-related compounds and twelve polychlorinated biphenyls using gas chromatography/mass spectrometry

USGS Publications Warehouse

Eganhouse, Robert P.

2016-01-01

Polymer-water partition coefficients (Kpw) of ten DDT-related compounds were determined in pure water at 25 °C using commercial polydimethylsiloxane-coated optical fiber. Analyte concentrations were measured by thermal desorption-gas chromatography/full scan mass spectrometry (TD–GC/MSFS; fibers) and liquid injection-gas chromatography/selected ion monitoring mass spectrometry (LI–GC/MSSIM; water). Equilibrium was approached from two directions (fiber uptake and depletion) as a means of assessing data concordance. Measured compound-specific log Kpw values ranged from 4.8 to 6.1 with an average difference in log Kpw between the two approaches of 0.05 log units (∼12% of Kpw). Comparison of the experimentally-determined log Kpw values with previously published data confirmed the consistency of the results and the reliability of the method. A second experiment was conducted with the same ten DDT-related compounds and twelve selected PCB (polychlorinated biphenyl) congeners under conditions characteristic of a coastal marine field site (viz., seawater, 11 °C) that is currently under investigation for DDT and PCB contamination. Equilibration at lower temperature and higher ionic strength resulted in an increase in log Kpw for the DDT-related compounds of 0.28–0.49 log units (61–101% of Kpw), depending on the analyte. The increase in Kpw would have the effect of reducing by approximately half the calculated freely dissolved pore-water concentrations (Cfree). This demonstrates the importance of determining partition coefficients under conditions as they exist in the field.

Partitioning of polar and non-polar neutral organic chemicals into human and cow milk.

PubMed

Geisler, Anett; Endo, Satoshi; Goss, Kai-Uwe

2011-10-01

The aim of this work was to develop a predictive model for milk/water partition coefficients of neutral organic compounds. Batch experiments were performed for 119 diverse organic chemicals in human milk and raw and processed cow milk at 37°C. No differences (<0.3 log units) in the partition coefficients of these types of milk were observed. The polyparameter linear free energy relationship model fit the calibration data well (SD=0.22 log units). An experimental validation data set including hormones and hormone active compounds was predicted satisfactorily by the model. An alternative modelling approach based on log K(ow) revealed a poorer performance. The model presented here provides a significant improvement in predicting enrichment of potentially hazardous chemicals in milk. In combination with physiologically based pharmacokinetic modelling this improvement in the estimation of milk/water partitioning coefficients may allow a better risk assessment for a wide range of neutral organic chemicals. Copyright © 2011 Elsevier Ltd. All rights reserved.

Effects of chain length, chlorination degree, and structure on the octanol-water partition coefficients of polychlorinated n-alkanes.

PubMed

Hilger, Bettina; Fromme, Hermann; Völkel, Wolfgang; Coelhan, Mehmet

2011-04-01

Log octanol-water partition coefficients (log Kow) of 40 synthesized polychlorinated n-alkanes (PCAs) with different chlorination degrees were determined using reversed-phase high performance liquid chromatography (RP-HPLC). In addition, log Kow values of a technical mixture namely Cereclor 63L as well as 15 individual in house synthesized C10, C11, and C12 chloroalkanes with known chlorine positions were estimated. Based on these results, the effects of chain length, chlorination degree, and structure were explored. The estimated log Kow values ranged from 4.10 (polychlorinated n-decanes with 50.2% chlorine content) to 11.34 (polychlorinated n-octacosanes with 54.8% chlorine content) for PCAs and from 3.82 (1,2,5,6,9,10-hexachlorodecane) to 7.75 (1,1,1,3,9,11,11,11-octachlorododecane) for the individual chloroalkanes studied. The results showed that log Kow value was influenced linearly at a given chlorine content by chain length, while a polynominal effect was observed in dependence on the chlorination degree of an alkane chain. Chlorine substitution pattern influenced markedly the log Kow value of chloroalkanes.

Perfluoroalkyl phosphonic acids adsorption behaviour and removal by wastewater organisms.

PubMed

Llorca, Marta; Farré, Marinella; Sànchez-Melsió, Alexandre; Villagrasa, Marta; Knepper, Thomas P; Barceló, Damià

2018-04-26

In this study we have experimentally assessed different physicochemical parameters such as the distribution constant between octanol - water and between water and sludge for three perfluoroakyl substances (PFASs) widely used in waxes and coating materials: perfluorohexane (PFHxPA), perfluorooctane (PFOPA) and perfluorodecane (PFDPA) phosphonic acids. Distribution coefficients were assessed based on the procedures described in the OECD guideline 123 for partition coefficients while the studies of adsorption-desorption in sludge based on the indirect method of the OECD guideline 106. Besides, the removal behaviour of selected compounds has been evaluated using the green algae Desmodesmus subspicatus and microorganisms present in an effluent wastewater. These last experiments were carried out using laboratory scale bioreactors under aerobic conditions according to the OECD guideline 309. The main results of this study showed the resistance to biodegradation of selected compounds by both treatments, <5% was eliminated using D. subspicatus and similar results were obtained by aerobic degradation with wastewater microorganisms. However, it was observed that PFDPA induced changes in algae colour while it was detected to be accumulated in a floccula generated by the microorganisms present in wastewater. According to distribution coefficients the three compounds have values of logD ow below 3, indicating their capability to be present in both phases. Finally, the results of the adsorption/desorption experiments showed that PFOPA and PFDPA reach the equilibrium after 10 days of contact with a sorption percentage higher than 40% and 70%, respectively. Copyright © 2018. Published by Elsevier B.V.

A model for the spatial distribution of snow water equivalent parameterized from the spatial variability of precipitation

NASA Astrophysics Data System (ADS)

Skaugen, Thomas; Weltzien, Ingunn H.

2016-09-01

Snow is an important and complicated element in hydrological modelling. The traditional catchment hydrological model with its many free calibration parameters, also in snow sub-models, is not a well-suited tool for predicting conditions for which it has not been calibrated. Such conditions include prediction in ungauged basins and assessing hydrological effects of climate change. In this study, a new model for the spatial distribution of snow water equivalent (SWE), parameterized solely from observed spatial variability of precipitation, is compared with the current snow distribution model used in the operational flood forecasting models in Norway. The former model uses a dynamic gamma distribution and is called Snow Distribution_Gamma, (SD_G), whereas the latter model has a fixed, calibrated coefficient of variation, which parameterizes a log-normal model for snow distribution and is called Snow Distribution_Log-Normal (SD_LN). The two models are implemented in the parameter parsimonious rainfall-runoff model Distance Distribution Dynamics (DDD), and their capability for predicting runoff, SWE and snow-covered area (SCA) is tested and compared for 71 Norwegian catchments. The calibration period is 1985-2000 and validation period is 2000-2014. Results show that SDG better simulates SCA when compared with MODIS satellite-derived snow cover. In addition, SWE is simulated more realistically in that seasonal snow is melted out and the building up of "snow towers" and giving spurious positive trends in SWE, typical for SD_LN, is prevented. The precision of runoff simulations using SDG is slightly inferior, with a reduction in Nash-Sutcliffe and Kling-Gupta efficiency criterion of 0.01, but it is shown that the high precision in runoff prediction using SD_LN is accompanied with erroneous simulations of SWE.

Relation between water solubility, octanol/water partition coefficients, and bioconcentration of organic chemicals in fish: a review

DOE Office of Scientific and Technical Information (OSTI.GOV)

van Gestel, C.A.; Otermann, K.; Canton, J.H.

1985-12-01

A survey was made of the literature describing relations between water solubility (S), the octanol-water partition coefficient (Poct), and the bioconcentration factor (BCF) of organic chemicals. Based on the relations between BCF and Poct it can be concluded that mostly BCF is log BCF = 0.79 log Poct-0.40. From relations between Poct and S it can be concluded that for most organic chemicals log Poct will not exceed 3 if S is greater than ca. 3 mmol/liter. This limit is far more reliable than the value of 2000 mg/liter which has been proposed by OECD Experts and confirmed by othermore » authors.43 references.« less

Direct calculation of 1-octanol-water partition coefficients from adaptive biasing force molecular dynamics simulations.

PubMed

Bhatnagar, Navendu; Kamath, Ganesh; Chelst, Issac; Potoff, Jeffrey J

2012-07-07

The 1-octanol-water partition coefficient log K(ow) of a solute is a key parameter used in the prediction of a wide variety of complex phenomena such as drug availability and bioaccumulation potential of trace contaminants. In this work, adaptive biasing force molecular dynamics simulations are used to determine absolute free energies of hydration, solvation, and 1-octanol-water partition coefficients for n-alkanes from methane to octane. Two approaches are evaluated; the direct transfer of the solute from 1-octanol to water phase, and separate transfers of the solute from the water or 1-octanol phase to vacuum, with both methods yielding statistically indistinguishable results. Calculations performed with the TIP4P and SPC∕E water models and the TraPPE united-atom force field for n-alkanes show that the choice of water model has a negligible effect on predicted free energies of transfer and partition coefficients for n-alkanes. A comparison of calculations using wet and dry octanol phases shows that the predictions for log K(ow) using wet octanol are 0.2-0.4 log units lower than for dry octanol, although this is within the statistical uncertainty of the calculation.

Measuring firm size distribution with semi-nonparametric densities

NASA Astrophysics Data System (ADS)

Cortés, Lina M.; Mora-Valencia, Andrés; Perote, Javier

2017-11-01

In this article, we propose a new methodology based on a (log) semi-nonparametric (log-SNP) distribution that nests the lognormal and enables better fits in the upper tail of the distribution through the introduction of new parameters. We test the performance of the lognormal and log-SNP distributions capturing firm size, measured through a sample of US firms in 2004-2015. Taking different levels of aggregation by type of economic activity, our study shows that the log-SNP provides a better fit of the firm size distribution. We also formally introduce the multivariate log-SNP distribution, which encompasses the multivariate lognormal, to analyze the estimation of the joint distribution of the value of the firm's assets and sales. The results suggest that sales are a better firm size measure, as indicated by other studies in the literature.

Gradually truncated log-normal in USA publicly traded firm size distribution

NASA Astrophysics Data System (ADS)

Gupta, Hari M.; Campanha, José R.; de Aguiar, Daniela R.; Queiroz, Gabriel A.; Raheja, Charu G.

2007-03-01

We study the statistical distribution of firm size for USA and Brazilian publicly traded firms through the Zipf plot technique. Sale size is used to measure firm size. The Brazilian firm size distribution is given by a log-normal distribution without any adjustable parameter. However, we also need to consider different parameters of log-normal distribution for the largest firms in the distribution, which are mostly foreign firms. The log-normal distribution has to be gradually truncated after a certain critical value for USA firms. Therefore, the original hypothesis of proportional effect proposed by Gibrat is valid with some modification for very large firms. We also consider the possible mechanisms behind this distribution.

Gas-particle partitioning of semi-volatile organics on organic aerosols using a predictive activity coefficient model: analysis of the effects of parameter choices on model performance

NASA Astrophysics Data System (ADS)

Chandramouli, Bharadwaj; Jang, Myoseon; Kamens, Richard M.

The partitioning of a diverse set of semivolatile organic compounds (SOCs) on a variety of organic aerosols was studied using smog chamber experimental data. Existing data on the partitioning of SOCs on aerosols from wood combustion, diesel combustion, and the α-pinene-O 3 reaction was augmented by carrying out smog chamber partitioning experiments on aerosols from meat cooking, and catalyzed and uncatalyzed gasoline engine exhaust. Model compositions for aerosols from meat cooking and gasoline combustion emissions were used to calculate activity coefficients for the SOCs in the organic aerosols and the Pankow absorptive gas/particle partitioning model was used to calculate the partitioning coefficient Kp and quantitate the predictive improvements of using the activity coefficient. The slope of the log K p vs. log p L0 correlation for partitioning on aerosols from meat cooking improved from -0.81 to -0.94 after incorporation of activity coefficients iγ om. A stepwise regression analysis of the partitioning model revealed that for the data set used in this study, partitioning predictions on α-pinene-O 3 secondary aerosol and wood combustion aerosol showed statistically significant improvement after incorporation of iγ om, which can be attributed to their overall polarity. The partitioning model was sensitive to changes in aerosol composition when updated compositions for α-pinene-O 3 aerosol and wood combustion aerosol were used. The octanol-air partitioning coefficient's ( KOA) effectiveness as a partitioning correlator over a variety of aerosol types was evaluated. The slope of the log K p- log K OA correlation was not constant over the aerosol types and SOCs used in the study and the use of KOA for partitioning correlations can potentially lead to significant deviations, especially for polar aerosols.

Integrating models that depend on variable data

NASA Astrophysics Data System (ADS)

Banks, A. T.; Hill, M. C.

2016-12-01

Models of human-Earth systems are often developed with the goal of predicting the behavior of one or more dependent variables from multiple independent variables, processes, and parameters. Often dependent variable values range over many orders of magnitude, which complicates evaluation of the fit of the dependent variable values to observations. Many metrics and optimization methods have been proposed to address dependent variable variability, with little consensus being achieved. In this work, we evaluate two such methods: log transformation (based on the dependent variable being log-normally distributed with a constant variance) and error-based weighting (based on a multi-normal distribution with variances that tend to increase as the dependent variable value increases). Error-based weighting has the advantage of encouraging model users to carefully consider data errors, such as measurement and epistemic errors, while log-transformations can be a black box for typical users. Placing the log-transformation into the statistical perspective of error-based weighting has not formerly been considered, to the best of our knowledge. To make the evaluation as clear and reproducible as possible, we use multiple linear regression (MLR). Simulations are conducted with MatLab. The example represents stream transport of nitrogen with up to eight independent variables. The single dependent variable in our example has values that range over 4 orders of magnitude. Results are applicable to any problem for which individual or multiple data types produce a large range of dependent variable values. For this problem, the log transformation produced good model fit, while some formulations of error-based weighting worked poorly. Results support previous suggestions fthat error-based weighting derived from a constant coefficient of variation overemphasizes low values and degrades model fit to high values. Applying larger weights to the high values is inconsistent with the log-transformation. Greater consistency is obtained by imposing smaller (by up to a factor of 1/35) weights on the smaller dependent-variable values. From an error-based perspective, the small weights are consistent with large standard deviations. This work considers the consequences of these two common ways of addressing variable data.

Solvation free energies and partition coefficients with the coarse-grained and hybrid all-atom/coarse-grained MARTINI models.

PubMed

Genheden, Samuel

2017-10-01

We present the estimation of solvation free energies of small solutes in water, n-octanol and hexane using molecular dynamics simulations with two MARTINI models at different resolutions, viz. the coarse-grained (CG) and the hybrid all-atom/coarse-grained (AA/CG) models. From these estimates, we also calculate the water/hexane and water/octanol partition coefficients. More than 150 small, organic molecules were selected from the Minnesota solvation database and parameterized in a semi-automatic fashion. Using either the CG or hybrid AA/CG models, we find considerable deviations between the estimated and experimental solvation free energies in all solvents with mean absolute deviations larger than 10 kJ/mol, although the correlation coefficient is between 0.55 and 0.75 and significant. There is also no difference between the results when using the non-polarizable and polarizable water model, although we identify some improvements when using the polarizable model with the AA/CG solutes. In contrast to the estimated solvation energies, the estimated partition coefficients are generally excellent with both the CG and hybrid AA/CG models, giving mean absolute deviations between 0.67 and 0.90 log units and correlation coefficients larger than 0.85. We analyze the error distribution further and suggest avenues for improvements.

Solvation free energies and partition coefficients with the coarse-grained and hybrid all-atom/coarse-grained MARTINI models

NASA Astrophysics Data System (ADS)

Genheden, Samuel

2017-10-01

We present the estimation of solvation free energies of small solutes in water, n-octanol and hexane using molecular dynamics simulations with two MARTINI models at different resolutions, viz. the coarse-grained (CG) and the hybrid all-atom/coarse-grained (AA/CG) models. From these estimates, we also calculate the water/hexane and water/octanol partition coefficients. More than 150 small, organic molecules were selected from the Minnesota solvation database and parameterized in a semi-automatic fashion. Using either the CG or hybrid AA/CG models, we find considerable deviations between the estimated and experimental solvation free energies in all solvents with mean absolute deviations larger than 10 kJ/mol, although the correlation coefficient is between 0.55 and 0.75 and significant. There is also no difference between the results when using the non-polarizable and polarizable water model, although we identify some improvements when using the polarizable model with the AA/CG solutes. In contrast to the estimated solvation energies, the estimated partition coefficients are generally excellent with both the CG and hybrid AA/CG models, giving mean absolute deviations between 0.67 and 0.90 log units and correlation coefficients larger than 0.85. We analyze the error distribution further and suggest avenues for improvements.

Resistance distribution in the hopping percolation model.

PubMed

Strelniker, Yakov M; Havlin, Shlomo; Berkovits, Richard; Frydman, Aviad

2005-07-01

We study the distribution function P (rho) of the effective resistance rho in two- and three-dimensional random resistor networks of linear size L in the hopping percolation model. In this model each bond has a conductivity taken from an exponential form sigma proportional to exp (-kappar) , where kappa is a measure of disorder and r is a random number, 0< or = r < or =1 . We find that in both the usual strong-disorder regime L/ kappa(nu) >1 (not sensitive to removal of any single bond) and the extreme-disorder regime L/ kappa(nu) <1 (very sensitive to such a removal) the distribution depends only on L/kappa(nu) and can be well approximated by a log-normal function with dispersion b kappa(nu) /L , where b is a coefficient which depends on the type of lattice, and nu is the correlation critical exponent.

Prediction of gas/particle partitioning of polybrominated diphenyl ethers (PBDEs) in global air: a theoretical study

NASA Astrophysics Data System (ADS)

Li, Y.-F.; Ma, W.-L.; Yang, M.

2014-09-01

Gas/particle (G / P) partitioning for most semivolatile organic compounds (SVOCs) is an important process that primarily governs their atmospheric fate, long-range atmospheric transport potential, and their routs to enter human body. All previous studies on this issue have been hypothetically derived from equilibrium conditions, the results of which do not predict results from monitoring studies well in most cases. In this study, a steady-state model instead of an equilibrium-state model for the investigation of the G / P partitioning behavior for polybrominated diphenyl ethers (PBDEs) was established, and an equation for calculating the partition coefficients under steady state (KPS) for PBDE congeners (log KPS = log KPE + logα) was developed, in which an equilibrium term (log KPE = log KOA + logfOM -11.91, where fOM is organic matter content of the particles) and a nonequilibrium term (logα, mainly caused by dry and wet depositions of particles), both being functions of log KOA (octanol-air partition coefficient), are included, and the equilibrium is a special case of steady state when the nonequilibrium term equals to zero. A criterion to classify the equilibrium and nonequilibrium status for PBDEs was also established using two threshold values of log KOA, log KOA1 and log KOA2, which divide the range of log KOA into 3 domains: equilibrium, nonequilibrium, and maximum partition domains; and accordingly, two threshold values of temperature t, tTH1 when log KOA = log KOA1 and tTH2 when log KOA = log KOA2, were identified, which divide the range of temperature also into the same 3 domains for each BDE congener. We predicted the existence of the maximum partition domain (the values of log KPS reach a maximum constant of -1.53) that every PBDE congener can reach when log KOA ≥ log KOA2, or t ≤ tTH2. The novel equation developed in this study was applied to predict the G / P partition coefficients of PBDEs for the published monitoring data worldwide, including Asia, Europe, North America, and the Arctic, and the results matched well with all the monitoring data, except those obtained at e-waste sites due to the unpredictable PBDE emissions at these sites. This study provided evidence that, the new developed steady-state-based equation is superior to the equilibrium-state-based equation that has been used in describing the G / P partitioning behavior in decades. We suggest that, the investigation on G / P partitioning behavior for PBDEs should be based on steady state, not equilibrium state, and equilibrium is just a special case of steady state when nonequilibrium factors can be ignored. We also believe that our new equation provides a useful tool for environmental scientists in both monitoring and modeling research on G / P partitioning for PBDEs and can be extended to predict G / P partitioning behavior for other SVOCs as well.

Morphometric relations in the grey eel catfish Plotosus canius in the coastal waters of Port Dickson, Peninsular Malaysia.

PubMed

Usman, B I; Amin, S M N; Arshad, A; Kamarudin, M S

2016-07-01

Samples of grey eel catfish Plotosus canius were collected from the coastal waters of Port Dickson, Malaysia from January to December, 2012. A total of 341 specimens (172 males and 169 females) were used to estimate the length-weight relationship parameters. Mean population size of females were 0.72 cm taller than the males, however difference was not significant (t-test, P > 0.05). The overall relationship equations between total length (TL) and body weight (BW) were established for males as Log TW = 2.71 Log TL - 1.85 (R2 = 0.95) and for females as Log TW = 2.88 Log TL-2.10 (R2 = 0.95). The estimated relative growth co-efficient (b) values were 2.71 for males and 2.88 for females. It is revealed that growth pattern of the species showed negative allometry. In both males and females, relationship between TL and SL gave highest regression coefficient (0.99). While relationship between TL and EL gave lowest regression coefficient in both males and females (0.87 and 0.81 respectively). The findings from this study contributed first information on morphometric relations of the fish from Malaysian coastal waters and could be useful for sustainable management options of P. canius in Malaysia.

Log-amplitude statistics for Beck-Cohen superstatistics

NASA Astrophysics Data System (ADS)

Kiyono, Ken; Konno, Hidetoshi

2013-05-01

As a possible generalization of Beck-Cohen superstatistical processes, we study non-Gaussian processes with temporal heterogeneity of local variance. To characterize the variance heterogeneity, we define log-amplitude cumulants and log-amplitude autocovariance and derive closed-form expressions of the log-amplitude cumulants for χ2, inverse χ2, and log-normal superstatistical distributions. Furthermore, we show that χ2 and inverse χ2 superstatistics with degree 2 are closely related to an extreme value distribution, called the Gumbel distribution. In these cases, the corresponding superstatistical distributions result in the q-Gaussian distribution with q=5/3 and the bilateral exponential distribution, respectively. Thus, our finding provides a hypothesis that the asymptotic appearance of these two special distributions may be explained by a link with the asymptotic limit distributions involving extreme values. In addition, as an application of our approach, we demonstrated that non-Gaussian fluctuations observed in a stock index futures market can be well approximated by the χ2 superstatistical distribution with degree 2.

Log-normal distribution from a process that is not multiplicative but is additive.

PubMed

Mouri, Hideaki

2013-10-01

The central limit theorem ensures that a sum of random variables tends to a Gaussian distribution as their total number tends to infinity. However, for a class of positive random variables, we find that the sum tends faster to a log-normal distribution. Although the sum tends eventually to a Gaussian distribution, the distribution of the sum is always close to a log-normal distribution rather than to any Gaussian distribution if the summands are numerous enough. This is in contrast to the current consensus that any log-normal distribution is due to a product of random variables, i.e., a multiplicative process, or equivalently to nonlinearity of the system. In fact, the log-normal distribution is also observable for a sum, i.e., an additive process that is typical of linear systems. We show conditions for such a sum, an analytical example, and an application to random scalar fields such as those of turbulence.

Estimation of soil organic partition coefficients: from retention factors measured by soil column chromatography with water as eluent.

PubMed

Xu, Feng; Liang, Xinmiao; Lin, Bingcheng; Schramm, Karl-Werner; Kettrup, Antonius

2002-08-30

The retention factors (k) of 104 hydrophobic organic chemicals (HOCs) were measured in soil column chromatography (SCC) over columns filled with three naturally occurring reference soils and eluted with Milli-Q water. A novel method for the estimation of soil organic partition coefficient (Koc) was developed based on correlations with k in soil/water systems. Strong log Koc versus log k correlations (r>0.96) were found. The estimated Koc values were in accordance with the literature values with a maximum deviation of less than 0.4 log units. All estimated Koc values from three soils were consistent with each other. The SCC approach is promising for fast screening of a large number of chemicals in their environmental applications.

VizieR Online Data Catalog: Rate coefficients for H2(v,j)+H2(v',j'

NASA Astrophysics Data System (ADS)

Mandy, M. E.

2016-11-01

State-specific rate coefficients for the dissociation of H2 result of collisions with H2 were calculated for all combinations of (v,j) with an internal energy below 1eV. Full-dimensional quasiclassical trajectories were calculated using the BMKP2 interaction potential with a minimum of 80000 trajectories at each translational energy. Additional large batches of trajectories were carried out to calculate the cross sections near the threshold to dissociation to attain the desired precision of the rate coefficients. A piecewise linear excitation function was used to calculate the rate coefficient between 100 and 100000K. The resulting state-specific rate coefficients, γ, were parametrized as a function of temperature over the range 600-10000K using: log10γ(t)=a+bz+cz2-d(1/t-1) where t=T/4500K and z=log10t. The values of the resulting rate coefficients were sensitive to the internal energy of both molecules, with initial vibrational energy having a slightly greater effect than rotational energy. This effect diminished as temperature increased. (15 data files).

Toward prediction of alkane/water partition coefficients.

PubMed

Toulmin, Anita; Wood, J Matthew; Kenny, Peter W

2008-07-10

Partition coefficients were measured for 47 compounds in the hexadecane/water ( P hxd) and 1-octanol/water ( P oct) systems. Some types of hydrogen bond acceptor presented by these compounds to the partitioning systems are not well represented in the literature of alkane/water partitioning. The difference, DeltalogP, between logP oct and logP hxd is a measure of the hydrogen bonding potential of a molecule and is identified as a target for predictive modeling. Minimized molecular electrostatic potential ( V min) was shown to be an effective predictor of the contribution of hydrogen bond acceptors to DeltalogP. Carbonyl oxygen atoms were found to be stronger hydrogen bond acceptors for their electrostatic potential than heteroaromatic nitrogen or oxygen bound to hypervalent sulfur or nitrogen. Values of V min calculated for hydrogen-bonded complexes were used to explore polarization effects. Predicted logP hxd and DeltalogP were shown to be more effective than logP oct for modeling brain penetration for a data set of 18 compounds.

QSAR models for predicting octanol/water and organic carbon/water partition coefficients of polychlorinated biphenyls.

PubMed

Yu, S; Gao, S; Gan, Y; Zhang, Y; Ruan, X; Wang, Y; Yang, L; Shi, J

2016-04-01

Quantitative structure-property relationship modelling can be a valuable alternative method to replace or reduce experimental testing. In particular, some endpoints such as octanol-water (KOW) and organic carbon-water (KOC) partition coefficients of polychlorinated biphenyls (PCBs) are easier to predict and various models have been already developed. In this paper, two different methods, which are multiple linear regression based on the descriptors generated using Dragon software and hologram quantitative structure-activity relationships, were employed to predict suspended particulate matter (SPM) derived log KOC and generator column, shake flask and slow stirring method derived log KOW values of 209 PCBs. The predictive ability of the derived models was validated using a test set. The performances of all these models were compared with EPI Suite™ software. The results indicated that the proposed models were robust and satisfactory, and could provide feasible and promising tools for the rapid assessment of the SPM derived log KOC and generator column, shake flask and slow stirring method derived log KOW values of PCBs.

Quality of the log-geometric distribution extrapolation for smaller undiscovered oil and gas pool size

USGS Publications Warehouse

Chenglin, L.; Charpentier, R.R.

2010-01-01

The U.S. Geological Survey procedure for the estimation of the general form of the parent distribution requires that the parameters of the log-geometric distribution be calculated and analyzed for the sensitivity of these parameters to different conditions. In this study, we derive the shape factor of a log-geometric distribution from the ratio of frequencies between adjacent bins. The shape factor has a log straight-line relationship with the ratio of frequencies. Additionally, the calculation equations of a ratio of the mean size to the lower size-class boundary are deduced. For a specific log-geometric distribution, we find that the ratio of the mean size to the lower size-class boundary is the same. We apply our analysis to simulations based on oil and gas pool distributions from four petroleum systems of Alberta, Canada and four generated distributions. Each petroleum system in Alberta has a different shape factor. Generally, the shape factors in the four petroleum systems stabilize with the increase of discovered pool numbers. For a log-geometric distribution, the shape factor becomes stable when discovered pool numbers exceed 50 and the shape factor is influenced by the exploration efficiency when the exploration efficiency is less than 1. The simulation results show that calculated shape factors increase with those of the parent distributions, and undiscovered oil and gas resources estimated through the log-geometric distribution extrapolation are smaller than the actual values. ?? 2010 International Association for Mathematical Geology.

Water-enhanced solvation of organics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lee, Jane H.

1993-07-01

Water-enhanced solvation (WES) was explored for Lewis acid solutes in Lewis base organic solvents, to develop cheap extract regeneration processes. WES for solid solutes was determined from ratios of solubilities of solutes in water-sat. and low-water solvent; both were determined from solid-liquid equilibrium. Vapor-headspace analysis was used to determine solute activity coefficients as function of organic phase water concentration. WES magnitudes of volatile solutes were normalized, set equal to slope of log γ s vs x w/x s curve. From graph shape Δ(log γ s) represents relative change in solute activity coefficient. Solutes investigated by vapor-headspace analysis were acetic acid,more » propionic acid, ethanol, 1,2-propylene glycol, 2,3-butylene glycol. Monocarboxylic acids had largest decrease in activity coefficient with water addition followed by glycols and alcohols. Propionic acid in cyclohexanone showed greatest water-enhancement Δ(log γ acid)/Δ(x w/x acid) = -0.25. In methylcyclohexanone, the decrease of the activity coefficient of propionic acid was -0.19. Activity coefficient of propionic acid in methylcyclohexanone stopped decreasing once the water reached a 2:1 water to acid mole ratio, implying a stoichiometric relation between water, ketone, and acid. Except for 2,3-butanediol, activity coefficients of the solutes studied decreased monotonically with water content. Activity coefficient curves of ethanol, 1,2-propanediol and 2,3-butanediol did not level off at large water/solute mole ratio. Solutes investigated by solid-liquid equilibrium were citric acid, gallic acid, phenol, xylenols, 2-naphthol. Saturation concentration of citric acid in anhydrous butyl acetate increased from 0.0009 to 0.087 mol/L after 1.3 % (g/g) water co-dissolved into organic phase. Effect of water-enhanced solvation for citric acid is very large but very small for phenol and its derivatives.« less

Determination and prediction of octanol-air partition coefficients for organophosphate flame retardants.

PubMed

Wang, Qingzhi; Zhao, Hongxia; Wang, Yan; Xie, Qing; Chen, Jingwen; Quan, Xie

2017-11-01

Organophosphate flame retardants (OPFRs) have attracted wide concerns due to their toxicities and ubiquitous occurrence in the environment. In this work, Octanol-air partition coefficient (K OA ) for 14 OPFRs including 4 halogenated alkyl-, 5 aryl- and 5 alkyl-OPFRs, were estimated as a function of temperature using a gas chromatographic retention time (GC-RT) method. Their log K OA-GC values and internal energies of phase transfer (Δ OA U/kJmol -1 ) ranged from 8.03 to 13.0 and from 69.7 to 149, respectively. Substitution pattern and molar volume (V M ) were found to be capable of influencing log K OA-GC values of OPFRs. The halogenated alkyl-OPFRs had higher log K OA-GC values than aryl- or alkyl-OPFRs. The bigger the molar volume was, the greater the log K OA-GC values increased. In addition, a predicted model of log K OA-GC versus different relative retention times (RRTs) was developed with a high cross-validated value (Q 2 (cum) ) of 0.951, indicating a good predictive ability and stability. Therefore, the log K OA-GC values of the remaining OPFRs can be predicted by using their RRTs on different GC columns. Copyright © 2017 Elsevier Inc. All rights reserved.

Environmental and Genetic Factors Explain Differences in Intraocular Scattering.

PubMed

Benito, Antonio; Hervella, Lucía; Tabernero, Juan; Pennos, Alexandros; Ginis, Harilaos; Sánchez-Romera, Juan F; Ordoñana, Juan R; Ruiz-Sánchez, Marcos; Marín, José M; Artal, Pablo

2016-01-01

To study the relative impact of genetic and environmental factors on the variability of intraocular scattering within a classical twin study. A total of 64 twin pairs, 32 monozygotic (MZ) (mean age: 54.9 ± 6.3 years) and 32 dizygotic (DZ) (mean age: 56.4 ± 7.0 years), were measured after a complete ophthalmologic exam had been performed to exclude all ocular pathologies that increase intraocular scatter as cataracts. Intraocular scattering was evaluated by using two different techniques based on a straylight parameter log(S) estimation: a compact optical instrument based in the principle of optical integration and a psychophysical measurement. Intraclass correlation coefficients (ICC) were used as descriptive statistics of twin resemblance, and genetic models were fitted to estimate heritability. No statistically significant difference was found for MZ and DZ groups for age (P = 0.203), best-corrected visual acuity (P = 0.626), cataract gradation (P = 0.701), sex (P = 0.941), optical log(S) (P = 0.386), or psychophysical log(S) (P = 0.568), with only a minor difference in equivalent sphere (P = 0.008). Intraclass correlation coefficients between siblings were similar for scatter parameters: 0.676 in MZ and 0.471 in DZ twins for optical log(S); 0.533 in MZ twins and 0.475 in DZ twins for psychophysical log(S). For equivalent sphere, ICCs were 0.767 in MZ and 0.228 in DZ twins. Conservative estimates of heritability for the measured scattering parameters were 0.39 and 0.20, respectively. Correlations of intraocular scatter (straylight) parameters in the groups of identical and nonidentical twins were similar. Heritability estimates were of limited magnitude, suggesting that genetic and environmental factors determine the variance of ocular straylight in healthy middle-aged adults.

Bayesian Analysis of Silica Exposure and Lung Cancer Using Human and Animal Studies.

PubMed

Bartell, Scott M; Hamra, Ghassan Badri; Steenland, Kyle

2017-03-01

Bayesian methods can be used to incorporate external information into epidemiologic exposure-response analyses of silica and lung cancer. We used data from a pooled mortality analysis of silica and lung cancer (n = 65,980), using untransformed and log-transformed cumulative exposure. Animal data came from chronic silica inhalation studies using rats. We conducted Bayesian analyses with informative priors based on the animal data and different cross-species extrapolation factors. We also conducted analyses with exposure measurement error corrections in the absence of a gold standard, assuming Berkson-type error that increased with increasing exposure. The pooled animal data exposure-response coefficient was markedly higher (log exposure) or lower (untransformed exposure) than the coefficient for the pooled human data. With 10-fold uncertainty, the animal prior had little effect on results for pooled analyses and only modest effects in some individual studies. One-fold uncertainty produced markedly different results for both pooled and individual studies. Measurement error correction had little effect in pooled analyses using log exposure. Using untransformed exposure, measurement error correction caused a 5% decrease in the exposure-response coefficient for the pooled analysis and marked changes in some individual studies. The animal prior had more impact for smaller human studies and for one-fold versus three- or 10-fold uncertainty. Adjustment for Berkson error using Bayesian methods had little effect on the exposure-response coefficient when exposure was log transformed or when the sample size was large. See video abstract at, http://links.lww.com/EDE/B160.

Evaluation of estimation methods for organic carbon normalized sorption coefficients

USGS Publications Warehouse

Baker, James R.; Mihelcic, James R.; Luehrs, Dean C.; Hickey, James P.

1997-01-01

A critically evaluated set of 94 soil water partition coefficients normalized to soil organic carbon content (Koc) is presented for 11 classes of organic chemicals. This data set is used to develop and evaluate Koc estimation methods using three different descriptors. The three types of descriptors used in predicting Koc were octanol/water partition coefficient (Kow), molecular connectivity (mXt) and linear solvation energy relationships (LSERs). The best results were obtained estimating Koc from Kow, though a slight improvement in the correlation coefficient was obtained by using a two-parameter regression with Kow and the third order difference term from mXt. Molecular connectivity correlations seemed to be best suited for use with specific chemical classes. The LSER provided a better fit than mXt but not as good as the correlation with Koc. The correlation to predict Koc from Kow was developed for 72 chemicals; log Koc = 0.903* log Kow + 0.094. This correlation accounts for 91% of the variability in the data for chemicals with log Kow ranging from 1.7 to 7.0. The expression to determine the 95% confidence interval on the estimated Koc is provided along with an example for two chemicals of different hydrophobicity showing the confidence interval of the retardation factor determined from the estimated Koc. The data showed that Koc is not likely to be applicable for chemicals with log Kow < 1.7. Finally, the Koc correlation developed using Kow as a descriptor was compared with three nonclass-specific correlations and two 'commonly used' class-specific correlations to determine which method(s) are most suitable.

Critiquing ';pore connectivity' as basis for in situ flow in geothermal systems

NASA Astrophysics Data System (ADS)

Kenedi, C. L.; Leary, P.; Malin, P.

2013-12-01

Geothermal system in situ flow systematics derived from detailed examination of grain-scale structures, fabrics, mineral alteration, and pore connectivity may be extremely misleading if/when extrapolated to reservoir-scale flow structure. In oil/gas field clastic reservoir operations, it is standard to assume that small scale studies of flow fabric - notably the Kozeny-Carman and Archie's Law treatments at the grain-scale and well-log/well-bore sampling of formations/reservoirs at the cm-m scale - are adequate to define the reservoir-scale flow properties. In the case of clastic reservoirs, however, a wide range of reservoir-scale data wholly discredits this extrapolation: Well-log data show that grain-scale fracture density fluctuation power scales inversely with spatial frequency k, S(k) ~ 1/k^β, 1.0 < β < 1.2, 1cycle/km < k < 1cycle/cm; the scaling is a ';universal' feature of well-logs (neutron porosity, sonic velocity, chemical abundance, mass density, resistivity, in many forms of clastic rock and instances of shale bodies, for both horizontal and vertical wells). Grain-scale fracture density correlates with in situ porosity; spatial fluctuations of porosity φ in well-core correlate with spatial fluctuations in the logarithm of well-core permeability, δφ ~ δlog(κ) with typical correlation coefficient ~ 85%; a similar relation is observed in consolidating sediments/clays, indicating a generic coupling between fluid pressure and solid deformation at pore sites. In situ macroscopic flow systems are lognormally distributed according to κ ~ κ0 exp(α(φ-φ0)), α >>1 an empirical parameter for degree of in situ fracture connectivity; the lognormal distribution applies to well-productivities in US oil fields and NZ geothermal fields, ';frack productivity' in oil/gas shale body reservoirs, ore grade distributions, and trace element abundances. Although presently available evidence for these properties in geothermal reservoirs is limited, there are indications that geothermal system flow essentially obeys the same ';universal' in situ flow rules as does clastic rock: Well-log data from Los Azufres, MX, show power-law scaling S(k) ~ 1/k^β, 1.2 < β < 1.4, for spatial frequency range 2cycles/km to 0.5cycle/m; higher β-values are likely due to the relatively fresh nature of geothermal systems; Well-core at Bulalo (PH) and Ohaaki (NZ) show statistically significant spatial correlation, δφ ~ δlog(κ) Well productivity at Ohaaki/Ngawha (NZ) and in geothermal systems elsewhere are lognormally distributed; K/Th/U abundances lognormally distributed in Los Azufres well-logs We therefore caution that small-scale evidence for in situ flow fabric in geothermal systems that is interpreted in terms of ';pore connectivity' may in fact not reflect how small-scale chemical processes are integrated into a large-scale geothermal flow structure. Rather such small scale studies should (perhaps) be considered in term of the above flow rules. These flow rules are easily incorporated into standard flow simulation codes, in particular the OPM = Open Porous Media open-source industry-standard flow code. Geochemical transport data relevant to geothermal systems can thus be expected to be well modeled by OPM or equivalent (e.g., INL/LANL) codes.

From air to clothing: characterizing the accumulation of semi-volatile organic compounds to fabrics in indoor environments.

PubMed

Saini, A; Okeme, J O; Mark Parnis, J; McQueen, R H; Diamond, M L

2017-05-01

Uptake kinetics of semi-volatile organic compounds (SVOCs) present indoors, namely phthalates and halogenated flame retardants (HFRs), were characterized for cellulose-based cotton and rayon fabrics. Cotton and rayon showed similar accumulation of gas- and particle-phase SVOCs, when normalized to planar surface area. Accumulation was 3-10 times greater by rayon than cotton, when normalized to Brunauer-Emmett-Teller (BET) specific surface area which suggests that cotton could have a longer linear uptake phase than rayon. Linear uptake rates of eight consistently detected HFRs over 56 days of 0.35-0.92 m 3 /day.dm 2 planar surface area and mass transfer coefficients of 1.5-3.8 m/h were statistically similar for cotton and rayon and similar to those for uptake to passive air sampling media. These results suggest air-side controlled uptake and that, on average, 2 m 2 of clothing typically worn by a person would sequester the equivalent of the chemical content in 100 m 3 of air per day. Distribution coefficients between fabric and air (K') ranged from 6.5 to 7.7 (log K') and were within the range of partition coefficients measured for selected phthalates as reported in the literature. The distribution coefficients were similar for low molecular weight HFRs, and up to two orders of magnitude lower than the equilibrium partition coefficients estimated using the COSMO-RS model. Based on the COSMO-RS model, time to reach 95% of equilibrium for PBDEs between fabric and gas-phase compounds ranged from 0.1 to >10 years for low to high molecular weight HFRs. © 2016 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

Estimation of the minimum permeability coefficient in rats for perfusion-limited tissue distribution in whole-body physiologically-based pharmacokinetics.

PubMed

Jeong, Yoo-Seong; Yim, Chang-Soon; Ryu, Heon-Min; Noh, Chi-Kyoung; Song, Yoo-Kyung; Chung, Suk-Jae

2017-06-01

The objective of the current study was to determine the minimum permeability coefficient, P, needed for perfusion-limited distribution in PBPK. Two expanded kinetic models, containing both permeability and perfusion terms for the rate of tissue distribution, were considered: The resulting equations could be simplified to perfusion-limited distribution depending on tissue permeability. Integration plot analyses were carried out with theophylline in 11 typical tissues to determine their apparent distributional clearances and the model-dependent permeabilities of the tissues. Effective surface areas were calculated for 11 tissues from the tissue permeabilities of theophylline and its PAMPA P. Tissue permeabilities of other drugs were then estimated from their PAMPA P and the effective surface area of the tissues. The differences between the observed and predicted concentrations, as expressed by the sum of squared log differences with the present models were at least comparable to or less than the values obtained using the traditional perfusion-limited distribution model for 24 compounds with diverse PAMPA P values. These observations suggest that the use of a combination of the proposed models, PAMPA P and the effective surface area can be used to reasonably predict the pharmacokinetics of 22 out of 24 model compounds, and is potentially applicable to calculating the kinetics for other drugs. Assuming that the fractional distribution parameter of 80% of the perfusion rate is a reasonable threshold for perfusion-limited distribution in PBPK, our theoretical prediction indicates that the pharmacokinetics of drugs having an apparent PAMPA P of 1×10 -6 cm/s or more will follow the traditional perfusion-limited distribution in PBPK for major tissues in the body. Copyright © 2017 Elsevier B.V. All rights reserved.

Prediction of octanol-air partition coefficients for polychlorinated biphenyls (PCBs) using 3D-QSAR models.

PubMed

Chen, Ying; Cai, Xiaoyu; Jiang, Long; Li, Yu

2016-02-01

Based on the experimental data of octanol-air partition coefficients (KOA) for 19 polychlorinated biphenyl (PCB) congeners, two types of QSAR methods, comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA), are used to establish 3D-QSAR models using the structural parameters as independent variables and using logKOA values as the dependent variable with the Sybyl software to predict the KOA values of the remaining 190 PCB congeners. The whole data set (19 compounds) was divided into a training set (15 compounds) for model generation and a test set (4 compounds) for model validation. As a result, the cross-validation correlation coefficient (q(2)) obtained by the CoMFA and CoMSIA models (shuffled 12 times) was in the range of 0.825-0.969 (>0.5), the correlation coefficient (r(2)) obtained was in the range of 0.957-1.000 (>0.9), and the SEP (standard error of prediction) of test set was within the range of 0.070-0.617, indicating that the models were robust and predictive. Randomly selected from a set of models, CoMFA analysis revealed that the corresponding percentages of the variance explained by steric and electrostatic fields were 23.9% and 76.1%, respectively, while CoMSIA analysis by steric, electrostatic and hydrophobic fields were 0.6%, 92.6%, and 6.8%, respectively. The electrostatic field was determined as a primary factor governing the logKOA. The correlation analysis of the relationship between the number of Cl atoms and the average logKOA values of PCBs indicated that logKOA values gradually increased as the number of Cl atoms increased. Simultaneously, related studies on PCB detection in the Arctic and Antarctic areas revealed that higher logKOA values indicate a stronger PCB migration ability. From CoMFA and CoMSIA contour maps, logKOA decreased when substituents possessed electropositive groups at the 2-, 3-, 3'-, 5- and 6- positions, which could reduce the PCB migration ability. These results are expected to be beneficial in predicting logKOA values of PCB homologues and derivatives and in providing a theoretical foundation for further elucidation of the global migration behaviour of PCBs. Copyright © 2015 Elsevier Inc. All rights reserved.

Improved prediction of octanol-water partition coefficients from liquid-solute water solubilities and molar volumes

USGS Publications Warehouse

Chiou, C.T.; Schmedding, D.W.; Manes, M.

2005-01-01

A volume-fraction-based solvent-water partition model for dilute solutes, in which the partition coefficient shows a dependence on solute molar volume (V??), is adapted to predict the octanol-water partition coefficient (K ow) from the liquid or supercooled-liquid solute water solubility (Sw), or vice versa. The established correlation is tested for a wide range of industrial compounds and pesticides (e.g., halogenated aliphatic hydrocarbons, alkylbenzenes, halogenated benzenes, ethers, esters, PAHs, PCBs, organochlorines, organophosphates, carbamates, and amidesureas-triazines), which comprise a total of 215 test compounds spanning about 10 orders of magnitude in Sw and 8.5 orders of magnitude in Kow. Except for phenols and alcohols, which require special considerations of the Kow data, the correlation predicts the Kow within 0.1 log units for most compounds, much independent of the compound type or the magnitude in K ow. With reliable Sw and V data for compounds of interest, the correlation provides an effective means for either predicting the unavailable log Kow values or verifying the reliability of the reported log Kow data. ?? 2005 American Chemical Society.

Shape, Illumination, and Reflectance from Shading

DTIC Science & Technology

2013-05-29

the global entropy of log-reflectance. 3) An “absolute” prior on reflectance which prefers to paint the scene with some colors ( white , gray, green...in log- RGB from pixel i to pixel j, and c (· ;α, σ) is the negative log-likelihood of a discrete univariate Gaussian scale mixture (GSM), parametrized...gs(R) = ∑ i ∑ j∈N(i) C (Ri −Rj ;αR, σR,ΣR) (6) Where Ri−Rj is now a 3-vector of the log- RGB differ- ences, α are mixing coefficients, σ are the

Aphid aerial density profiles are consistent with turbulent advection amplifying flight behaviours: abandoning the epithet ‘passive’

PubMed Central

Reynolds, Andy M; Reynolds, Don R

2008-01-01

Seminal field studies led by C. G. Johnson in the 1940s and 1950s showed that aphid aerial density diminishes with height above the ground such that the linear regression coefficient, b, of log density on log height provides a single-parameter characterization of the vertical density profile. This coefficient decreases with increasing atmospheric stability, ranging from −0.27 for a fully convective boundary layer to −2.01 for a stable boundary layer. We combined a well-established Lagrangian stochastic model of atmospheric dispersal with simple models of aphid behaviour in order to account for the range of aerial density profiles. We show that these density distributions are consistent with the aphids producing just enough lift to become neutrally buoyant when they are in updraughts and ceasing to produce lift when they are in downdraughts. This active flight behaviour in a weak flier is thus distinctly different from the aerial dispersal of seeds and wingless arthropods, which is passive once these organisms have launched into the air. The novel findings from the model indicate that the epithet ‘passive’ often applied to the windborne migration of small winged insects is misleading and should be abandoned. The implications for the distances traversed by migrating aphids under various boundary-layer conditions are outlined. PMID:18782743

Effect of n-octanol in the mobile phase on lipophilicity determination by reversed-phase high-performance liquid chromatography on a modified silica column.

PubMed

Benhaim, Deborah; Grushka, Eli

2008-10-31

In this study, we show that the addition of n-octanol to the mobile phase improves the chromatographic determination of lipophilicity parameters of xenobiotics (neutral solutes, acidic, neutral and basic drugs) on a Phenomenex Gemini C18 column. The Gemini C18 column is a new generation hybrid silica-based column with an extended pH range capability. The wide pH range (2-12) afforded the examination of basic drugs and acidic drugs in their neutral form. Extrapolated retention factor values, [Formula: see text] , obtained on the above column with the n-octanol-modified mobile phase were very well correlated (1:1 correlation) with literature values of logP (logarithm of the partition coefficient in n-octanol/water) of neutral compounds and neutral drugs (69). In addition, we found good linear correlations between measured [Formula: see text] values and calculated values of the logarithm of the distribution coefficient at pH 7.0 (logD(7.0)) for ionized acidic and basic drugs (r(2)=0.95). The Gemini C18 phase was characterized using the linear solvation energy relationship (LSER) model of Abraham. The LSER system constants for the column were compared to the LSER constants of n-octanol/water extraction system using the Tanaka radar plots. The comparison shows that the two methods are nearly equivalent.

Zone fluidics for measurement of octanol-water partition coefficient of drugs.

PubMed

Wattanasin, Panwadee; Saetear, Phoonthawee; Wilairat, Prapin; Nacapricha, Duangjai; Teerasong, Saowapak

2015-02-20

A novel zone fluidics (ZF) system for the determination of the octanol-water partition coefficient (Pow) of drugs was developed. The ZF system consisted of a syringe pump with a selection valve, a holding column, a silica capillary flow-cell and an in-line spectrophotometer. Exact microliter volumes of solvents (octanol and phosphate buffer saline) and a solution of the drug, sandwiched between air segments, were sequentially loaded into the vertically aligned holding column. Distribution of the drug between the aqueous and octanol phases occurred by the oscillation movement of the syringe pump piston. Phase separation occurred due to the difference in densities. The liquid zones were then pushed into the detection flow cell. In this method, absorbance measurements in only one of the phase (octanol or aqueous) were employed, which together with the volumes of the solvents and pure drug sample, allowed the calculation of the Pow. The developed system was applied to the determination of the Pow of some common drugs. The log (Pow) values agreed well with a batch method (R(2)=0.999) and literature (R(2)=0.997). Standard deviations for intra- and inter-day analyses were both less than 0.1log unit. This ZF system provides a robust and automated method for screening of Pow values in the drug discovery process. Copyright © 2014 Elsevier B.V. All rights reserved.

Coarse-Grained Models for Automated Fragmentation and Parametrization of Molecular Databases.

PubMed

Fraaije, Johannes G E M; van Male, Jan; Becherer, Paul; Serral Gracià, Rubèn

2016-12-27

We calibrate coarse-grained interaction potentials suitable for screening large data sets in top-down fashion. Three new algorithms are introduced: (i) automated decomposition of molecules into coarse-grained units (fragmentation); (ii) Coarse-Grained Reference Interaction Site Model-Hypernetted Chain (CG RISM-HNC) as an intermediate proxy for dissipative particle dynamics (DPD); and (iii) a simple top-down coarse-grained interaction potential/model based on activity coefficient theories from engineering (using COSMO-RS). We find that the fragment distribution follows Zipf and Heaps scaling laws. The accuracy in Gibbs energy of mixing calculations is a few tenths of a kilocalorie per mole. As a final proof of principle, we use full coarse-grained sampling through DPD thermodynamics integration to calculate log P OW for 4627 compounds with an average error of 0.84 log unit. The computational speeds per calculation are a few seconds for CG RISM-HNC and a few minutes for DPD thermodynamic integration.

Examining the patterns and dynamics of species abundance distributions in succession of forest communities by model selection.

PubMed

Yin, Zuo-Yun; Zeng, Lu; Luo, Shao-Ming; Chen, Ping; He, Xiao; Guo, Wei; Li, Bailian

2018-01-01

There are a few common species and many rare species in a biological community or a multi-species collection in given space and time. This hollow distribution curve is called species abundance distribution (SAD). Few studies have examined the patterns and dynamics of SADs during the succession of forest communities by model selection. This study explored whether the communities in different successional stages followed different SAD models and whether there existed a best SAD model to reveal their intrinsic quantitative features of structure and dynamics in succession. The abundance (the number of individuals) of each vascular plant was surveyed by quadrat sampling method from the tree, shrub and herb layers in two typical communities (i.e., the evergreen needle- and broad-leaved mixed forest and the monsoon evergreen broad-leaved forest) in southern subtropical Dinghushan Biosphere Reserve, South China. The sites of two forest communities in different successional stages are both 1 ha in area. We collected seven widely representative SAD models with obviously different function forms and transformed them into the same octave (log2) scale. These models are simultaneously confronted with eight datasets from four layers of two communities, and their goodness-of-fits to the data were evaluated by the chi-squared test, the adjusted coefficient of determination and the information criteria. The results indicated that: (1) the logCauchy model followed all the datasets and was the best among seven models; (2) the fitness of each model to the data was not directly related to the successional stage of forest community; (3) according to the SAD curves predicted by the best model (i.e., the logCauchy), the proportion of rare species decreased but that of common ones increased in the upper layers with succession, while the reverse was true in the lower layers; and (4) the difference of the SADs increased between the upper and the lower layers with succession. We concluded that the logCauchy model had the widest applicability in describing the SADs, and could best mirror the SAD patterns and dynamics of communities and their different layers in the succession of forests. The logCauchy-modeled SADs can quantitatively guide the construction of ecological forests and the restoration of degraded vegetation.

Examining the patterns and dynamics of species abundance distributions in succession of forest communities by model selection

PubMed Central

Luo, Shao-Ming; Chen, Ping; He, Xiao; Guo, Wei; Li, Bailian

2018-01-01

There are a few common species and many rare species in a biological community or a multi-species collection in given space and time. This hollow distribution curve is called species abundance distribution (SAD). Few studies have examined the patterns and dynamics of SADs during the succession of forest communities by model selection. This study explored whether the communities in different successional stages followed different SAD models and whether there existed a best SAD model to reveal their intrinsic quantitative features of structure and dynamics in succession. The abundance (the number of individuals) of each vascular plant was surveyed by quadrat sampling method from the tree, shrub and herb layers in two typical communities (i.e., the evergreen needle- and broad-leaved mixed forest and the monsoon evergreen broad-leaved forest) in southern subtropical Dinghushan Biosphere Reserve, South China. The sites of two forest communities in different successional stages are both 1 ha in area. We collected seven widely representative SAD models with obviously different function forms and transformed them into the same octave (log2) scale. These models are simultaneously confronted with eight datasets from four layers of two communities, and their goodness-of-fits to the data were evaluated by the chi-squared test, the adjusted coefficient of determination and the information criteria. The results indicated that: (1) the logCauchy model followed all the datasets and was the best among seven models; (2) the fitness of each model to the data was not directly related to the successional stage of forest community; (3) according to the SAD curves predicted by the best model (i.e., the logCauchy), the proportion of rare species decreased but that of common ones increased in the upper layers with succession, while the reverse was true in the lower layers; and (4) the difference of the SADs increased between the upper and the lower layers with succession. We concluded that the logCauchy model had the widest applicability in describing the SADs, and could best mirror the SAD patterns and dynamics of communities and their different layers in the succession of forests. The logCauchy-modeled SADs can quantitatively guide the construction of ecological forests and the restoration of degraded vegetation. PMID:29746516

Contribution of fecal egestion to the whole body elimination of polychlorinated biphenyls by Japanese koi (Cyprinus carpio).

PubMed

Paterson, Gord; Liu, Jian; Haffner, G Douglas; Drouillard, Ken G

2010-08-01

This research investigated dose-dependent whole body and fecal elimination of 39 polychlorinated biphenyl (PCB) congeners spanning a range of chemical hydrophobicities (log Kow) by the Japanese koi (Cyprinus carpio). Both whole body (ktot) and fecal (keg) PCB congener elimination rate coefficients were negatively correlated with log Kow and observed to be dose independent. PCB congener ktot values determined for koi were representative of those generated for fish species of similar size and reared at near optimal temperatures. For persistent and metabolized-type PCB congeners, no significant difference was observed between the regressions describing the relationships between ktot and log Kow for these congeners. Individual PCB congener keg coefficient estimates ranged between 1% and 20% of their respective ktot values but averaged only 5% of the magnitude of ktot over a log Kow range of 5.7-7.8. These results verify first-order kinetics of PCB elimination by a fish species and demonstrate that the relative contribution of keg to ktot is negligible, even for highly hydrophobic (log Kow>6.5) compounds. It was concluded that gill elimination is the primary mechanism of elimination for persistent organic pollutants such as PCBs by Japanese koi.

Introducing high performance distributed logging service for ACS

NASA Astrophysics Data System (ADS)

Avarias, Jorge A.; López, Joao S.; Maureira, Cristián; Sommer, Heiko; Chiozzi, Gianluca

2010-07-01

The ALMA Common Software (ACS) is a software framework that provides the infrastructure for the Atacama Large Millimeter Array and other projects. ACS, based on CORBA, offers basic services and common design patterns for distributed software. Every properly built system needs to be able to log status and error information. Logging in a single computer scenario can be as easy as using fprintf statements. However, in a distributed system, it must provide a way to centralize all logging data in a single place without overloading the network nor complicating the applications. ACS provides a complete logging service infrastructure in which every log has an associated priority and timestamp, allowing filtering at different levels of the system (application, service and clients). Currently the ACS logging service uses an implementation of the CORBA Telecom Log Service in a customized way, using only a minimal subset of the features provided by the standard. The most relevant feature used by ACS is the ability to treat the logs as event data that gets distributed over the network in a publisher-subscriber paradigm. For this purpose the CORBA Notification Service, which is resource intensive, is used. On the other hand, the Data Distribution Service (DDS) provides an alternative standard for publisher-subscriber communication for real-time systems, offering better performance and featuring decentralized message processing. The current document describes how the new high performance logging service of ACS has been modeled and developed using DDS, replacing the Telecom Log Service. Benefits and drawbacks are analyzed. A benchmark is presented comparing the differences between the implementations.

A comparison of methods to handle skew distributed cost variables in the analysis of the resource consumption in schizophrenia treatment.

PubMed

Kilian, Reinhold; Matschinger, Herbert; Löeffler, Walter; Roick, Christiane; Angermeyer, Matthias C

2002-03-01

Transformation of the dependent cost variable is often used to solve the problems of heteroscedasticity and skewness in linear ordinary least square regression of health service cost data. However, transformation may cause difficulties in the interpretation of regression coefficients and the retransformation of predicted values. The study compares the advantages and disadvantages of different methods to estimate regression based cost functions using data on the annual costs of schizophrenia treatment. Annual costs of psychiatric service use and clinical and socio-demographic characteristics of the patients were assessed for a sample of 254 patients with a diagnosis of schizophrenia (ICD-10 F 20.0) living in Leipzig. The clinical characteristics of the participants were assessed by means of the BPRS 4.0, the GAF, and the CAN for service needs. Quality of life was measured by WHOQOL-BREF. A linear OLS regression model with non-parametric standard errors, a log-transformed OLS model and a generalized linear model with a log-link and a gamma distribution were used to estimate service costs. For the estimation of robust non-parametric standard errors, the variance estimator by White and a bootstrap estimator based on 2000 replications were employed. Models were evaluated by the comparison of the R2 and the root mean squared error (RMSE). RMSE of the log-transformed OLS model was computed with three different methods of bias-correction. The 95% confidence intervals for the differences between the RMSE were computed by means of bootstrapping. A split-sample-cross-validation procedure was used to forecast the costs for the one half of the sample on the basis of a regression equation computed for the other half of the sample. All three methods showed significant positive influences of psychiatric symptoms and met psychiatric service needs on service costs. Only the log- transformed OLS model showed a significant negative impact of age, and only the GLM shows a significant negative influences of employment status and partnership on costs. All three models provided a R2 of about.31. The Residuals of the linear OLS model revealed significant deviances from normality and homoscedasticity. The residuals of the log-transformed model are normally distributed but still heteroscedastic. The linear OLS model provided the lowest prediction error and the best forecast of the dependent cost variable. The log-transformed model provided the lowest RMSE if the heteroscedastic bias correction was used. The RMSE of the GLM with a log link and a gamma distribution was higher than those of the linear OLS model and the log-transformed OLS model. The difference between the RMSE of the linear OLS model and that of the log-transformed OLS model without bias correction was significant at the 95% level. As result of the cross-validation procedure, the linear OLS model provided the lowest RMSE followed by the log-transformed OLS model with a heteroscedastic bias correction. The GLM showed the weakest model fit again. None of the differences between the RMSE resulting form the cross- validation procedure were found to be significant. The comparison of the fit indices of the different regression models revealed that the linear OLS model provided a better fit than the log-transformed model and the GLM, but the differences between the models RMSE were not significant. Due to the small number of cases in the study the lack of significance does not sufficiently proof that the differences between the RSME for the different models are zero and the superiority of the linear OLS model can not be generalized. The lack of significant differences among the alternative estimators may reflect a lack of sample size adequate to detect important differences among the estimators employed. Further studies with larger case number are necessary to confirm the results. Specification of an adequate regression models requires a careful examination of the characteristics of the data. Estimation of standard errors and confidence intervals by nonparametric methods which are robust against deviations from the normal distribution and the homoscedasticity of residuals are suitable alternatives to the transformation of the skew distributed dependent variable. Further studies with more adequate case numbers are needed to confirm the results.

Log Normal Distribution of Cellular Uptake of Radioactivity: Statistical Analysis of Alpha Particle Track Autoradiography

PubMed Central

Neti, Prasad V.S.V.; Howell, Roger W.

2008-01-01

Recently, the distribution of radioactivity among a population of cells labeled with 210Po was shown to be well described by a log normal distribution function (J Nucl Med 47, 6 (2006) 1049-1058) with the aid of an autoradiographic approach. To ascertain the influence of Poisson statistics on the interpretation of the autoradiographic data, the present work reports on a detailed statistical analyses of these data. Methods The measured distributions of alpha particle tracks per cell were subjected to statistical tests with Poisson (P), log normal (LN), and Poisson – log normal (P – LN) models. Results The LN distribution function best describes the distribution of radioactivity among cell populations exposed to 0.52 and 3.8 kBq/mL 210Po-citrate. When cells were exposed to 67 kBq/mL, the P – LN distribution function gave a better fit, however, the underlying activity distribution remained log normal. Conclusions The present analysis generally provides further support for the use of LN distributions to describe the cellular uptake of radioactivity. Care should be exercised when analyzing autoradiographic data on activity distributions to ensure that Poisson processes do not distort the underlying LN distribution. PMID:16741316

[Application of reversed-phase ion-pair chromatography for universal estimation of octanol-water partition coefficients of acid, basic and amphoteric drugs].

PubMed

Zhu, Hui; Yang, Ri-Fang; Yun, Liu-Hong; Jiang, Yu; Li, Jin

2009-09-01

This paper is to establish a reversed-phase ion-pair chromatography (RP-IPC) method for universal estimation of the octanol/water partition coefficients (logP) of a wide range of structurally diverse compounds including acidic, basic, neutral and amphoteric species. The retention factors corresponding to 100% water (logk(w)) were derived from the linear part of the logk'/phi relationship, using at least four isocratic logk' values containing different organic compositions. The logk(w) parameters obtained were close to the corresponding logP values obtained with the standard "shake flask" methods. The mean deviation for test drugs is 0.31. RP-IPC with trifluoroacetic acid as non classic ion-pair agents can be applicable to determine the logP values for a variety of drug-like molecules with increased accuracy.

Relationships between aquatic toxicity, chemical hydrophobicity and mode of action: log kow QSARs revisited

EPA Science Inventory

Relationships between chemical hydrophobicity and toxicity have been shown for nearly 100 years in both mammals and fish, typically using the log of the octanol:water partition coefficient (kow). The current study reassessed the influence of mode of action (MOA) on aquatic toxici...

Prediction of gas/particle partitioning of polybrominated diphenyl ethers (PBDEs) in global air: A theoretical study

NASA Astrophysics Data System (ADS)

Li, Y.-F.; Ma, W.-L.; Yang, M.

2015-02-01

Gas/particle (G/P) partitioning of semi-volatile organic compounds (SVOCs) is an important process that primarily governs their atmospheric fate, long-range atmospheric transport, and their routes of entering the human body. All previous studies on this issue are hypothetically based on equilibrium conditions, the results of which do not predict results from monitoring studies well in most cases. In this study, a steady-state model instead of an equilibrium-state model for the investigation of the G/P partitioning behavior of polybrominated diphenyl ethers (PBDEs) was established, and an equation for calculating the partition coefficients under steady state (KPS) of PBDEs (log KPS = log KPE + logα) was developed in which an equilibrium term (log KPE = log KOA + logfOM -11.91 where fOM is organic matter content of the particles) and a non-equilibrium term (log α, caused by dry and wet depositions of particles), both being functions of log KOA (octanol-air partition coefficient), are included. It was found that the equilibrium is a special case of steady state when the non-equilibrium term equals zero. A criterion to classify the equilibrium and non-equilibrium status of PBDEs was also established using two threshold values of log KOA, log KOA1, and log KOA2, which divide the range of log KOA into three domains: equilibrium, non-equilibrium, and maximum partition domain. Accordingly, two threshold values of temperature t, tTH1 when log KOA = log KOA1 and tTH2 when log KOA = log KOA2, were identified, which divide the range of temperature also into the same three domains for each PBDE congener. We predicted the existence of the maximum partition domain (the values of log KPS reach a maximum constant of -1.53) that every PBDE congener can reach when log KOA ≥ log KOA2, or t ≤ tTH2. The novel equation developed in this study was applied to predict the G/P partition coefficients of PBDEs for our Chinese persistent organic pollutants (POPs) Soil and Air Monitoring Program, Phase 2 (China-SAMP-II) program and other monitoring programs worldwide, including in Asia, Europe, North America, and the Arctic, and the results matched well with all the monitoring data, except those obtained at e-waste sites due to the unpredictable PBDE emissions at these sites. This study provided evidence that the newly developed steady-state-based equation is superior to the equilibrium-state-based equation that has been used in describing the G/P partitioning behavior over decades. We suggest that the investigation on G/P partitioning behavior for PBDEs should be based onsteady-state, not equilibrium state, and equilibrium is just a special case of steady-state when non-equilibrium factors can be ignored. We also believe that our new equation provides a useful tool for environmental scientists in both monitoring and modeling research on G/P partitioning of PBDEs and can be extended to predict G/P partitioning behavior for other SVOCs as well.

Checking distributional assumptions for pharmacokinetic summary statistics based on simulations with compartmental models.

PubMed

Shen, Meiyu; Russek-Cohen, Estelle; Slud, Eric V

2016-08-12

Bioequivalence (BE) studies are an essential part of the evaluation of generic drugs. The most common in vivo BE study design is the two-period two-treatment crossover design. AUC (area under the concentration-time curve) and Cmax (maximum concentration) are obtained from the observed concentration-time profiles for each subject from each treatment under each sequence. In the BE evaluation of pharmacokinetic crossover studies, the normality of the univariate response variable, e.g. log(AUC) 1 or log(Cmax), is often assumed in the literature without much evidence. Therefore, we investigate the distributional assumption of the normality of response variables, log(AUC) and log(Cmax), by simulating concentration-time profiles from two-stage pharmacokinetic models (commonly used in pharmacokinetic research) for a wide range of pharmacokinetic parameters and measurement error structures. Our simulations show that, under reasonable distributional assumptions on the pharmacokinetic parameters, log(AUC) has heavy tails and log(Cmax) is skewed. Sensitivity analyses are conducted to investigate how the distribution of the standardized log(AUC) (or the standardized log(Cmax)) for a large number of simulated subjects deviates from normality if distributions of errors in the pharmacokinetic model for plasma concentrations deviate from normality and if the plasma concentration can be described by different compartmental models.

Determination of soil–water sorption coefficients of volatile methylsiloxanes

PubMed Central

Kozerski, Gary E; Xu, Shihe; Miller, Julie; Durham, Jeremy

2014-01-01

The sorption behaviors of 4 cyclic and linear volatile methyl siloxane (VMS) compounds between water and organic matter in 3 United Kingdom soils were studied by a batch equilibrium method using13C-enriched sorbates. Sorption and desorption kinetics and isotherms were determined for octamethylcyclotetrasiloxane (D4), decamethylcyclopentasiloxane (D5), octamethyltrisiloxane (L3), and decamethyltetrasiloxane (L4). Concentrations of [13C]-VMS in the soil and aqueous phases were measured directly by extraction and gas chromatography–mass spectrometry techniques. All VMS compounds were sorbed rapidly, reaching constant distributions in all soils by 24 h. Desorption kinetics were very rapid, with reattainment of equilibrium within 1 h. In the main, linear isotherms were observed for aqueous concentrations at or below 4% of the solubility limits. The average sorption organic carbon partition coefficient (log KOC) values across soils were 4.23 for D4, 5.17 for D5, 4.32 for L3, and 5.13 for L4, with standard deviations of 0.09 to 0.34. Desorption KOC values were systematically greater by 0.1 log units to 0.3 log units. The linear isotherms and low variation in KOC values across soils suggested partitioning-dominated sorption of the VMS. Compared with traditional hydrophobic organic compounds, KOC values for the VMS compounds were significantly lower than expected on the basis of their octanol–water partition coefficients. A linear free energy relationship analysis showed that these differences could be rationalized quantitatively in terms of the inherent characteristics of the VMS compounds, combined with the differences in solvation properties of organic matter and octanol. Environ Toxicol Chem 2014; 33:1937–1945. PMID:24862578

Assessment of subjective intraocular forward scattering and quality of vision after posterior chamber phakic intraocular lens with a central hole (Hole ICL) implantation.

PubMed

Iijima, Ayaka; Shimizu, Kimiya; Yamagishi, Mayumi; Kobashi, Hidenaga; Igarashi, Akihito; Kamiya, Kazutaka

2016-12-01

To evaluate the subjective intraocular forward scattering and quality of vision after posterior chamber phakic intraocular lens with a central hole (Hole ICL, STAAR Surgical) implantation. We prospectively examined 29 eyes of 29 consecutive patients (15 men and 14 women; ages, 37.2 ± 8.8 years) undergoing Hole ICL implantation. We assessed the values of the logarithmic straylight value [log (s)] using a straylight meter (C-Quant ™ , Oculus) preoperatively and 3 months postoperatively. The patients completed a questionnaire detailing symptoms on a quantitative grading scale (National Eye Institute Refractive Error Quality of Life Instrument-42; NEI RQL-42) 3 months postoperatively. We compared the preoperative and postoperative values of the log(s) and evaluated the correlation of these values with patient subjective symptoms. The mean log(s) was not significantly changed, from 1.07 ± 0.20 preoperatively, to 1.06 ± 0.17 postoperatively (Wilcoxon signed-rank test, p = 0.641). There was a significant correlation between the preoperative and postoperative log(s) (Spearman's correlation coefficient r = 0.695, p < 0.001). The postoperative log(s) was significantly associated with the scores of glare in the questionnaire (Spearman's correlation coefficient r = -0.575, p = 0.017). According to our experience, Hole ICL implantation does not induce a significant additional change in the subjective intraocular forward scattering. The symptom of glare after Hole ICL implantation was significantly correlated with the postoperative intraocular forward scattering in relation to the preoperative one. © 2016 Acta Ophthalmologica Scandinavica Foundation. Published by John Wiley & Sons Ltd.

An improved evaluation method for measuring TOC of the Longmaxi Formation shale in the Sichuan Basin, south China

NASA Astrophysics Data System (ADS)

Zhang, Y.; Hu, C.; Wang, M.

2017-12-01

The evaluation of total organic carbon (TOC) in shale using logging data is one of the most crucial steps in shale gas exploration. However, it didn't achieve the ideal effect for the application of `ΔlogR' method in the Longmaxi Formation shale of Sichuan Basin.The reason may be the organic matter carbonization in Longmaxi Formation. An improved evaluation method, using the classification by lithology and sedimentary structure: 1) silty mudstone (wellsite logging data show silty); 2) calcareous mudstone (calcareous content > 25%); 3) laminated mudstone (laminations are recognized by core and imaging logging technology); 4) massive mudstone (massive textures are recognized by core and imaging logging technology, was proposed. This study compares two logging evaluation methods for measuring TOC in shale: the △logR method and the new proposed method. The results showed that the correlation coefficient between the calculated TOC and the tested TOC, based on the △logR method, was only 0.17. The correlation coefficient obtained according to the new method reached 0.80. The calculation results illustrated that, because of the good correlation between lithologies and sedimentary structure zones and TOC of different types of shale, the shale reservoirs could be graded according to four shale types. The new proposed method is more efficient, faster, and has higher vertical resolution than the △logR method. In addition, a new software had been completed. It was found to be especially effective under conditions of insufficient data during the early stages of shale gas exploration in the Silurian Longmaxi Formation, Muai Syncline Belt, south of the Sichuan Basin.

Assessing the properties of internal standards for quantitative matrix-assisted laser desorption/ionization mass spectrometry of small molecules.

PubMed

Sleno, Lekha; Volmer, Dietrich A

2006-01-01

Growing interest in the ability to conduct quantitative assays for small molecules by matrix-assisted laser desorption/ionization (MALDI) has been the driving force for several recent studies. This present work includes the investigation of internal standards for these analyses using a high-repetition rate MALDI triple quadrupole instrument. Certain physicochemical properties are assessed for predicting possible matches for internal standards for different small molecules. The importance of similar molecular weight of an internal standard to its analyte is seen through experiments with a series of acylcarnitines, having a fixed charge site and growing alkyl chain length. Both acetyl- and hexanoyl-carnitine were systematically assessed with several other acylcarnitine compounds as internal standards. The results clearly demonstrate that closely matched molecular weights between analyte and internal standard are essential for acceptable quantitation results. Using alpha-cyano-4-hydroxycinnamic acid as the organic matrix, the similarities between analyte and internal standard remain the most important parameter and not necessarily their even distribution within the solid sample spot. Several 4-quinolone antibiotics as well as a diverse group of pharmaceutical drugs were tested as internal standards for the 4-quinolone, ciprofloxacin. Quantitative results were shown using the solution-phase properties, log D and pKa, of these molecules. Their distribution coefficients, log D, are demonstrated as a fundamental parameter for similar crystallization patterns of analyte and internal standard. In the end, it was also possible to quantify ciprofloxacin using a drug from a different compound class, namely quinidine, having a similar log D value as the analyte. Copyright 2006 John Wiley & Sons, Ltd.

Relationships between log N-log S and celestial distribution of gamma-ray bursts

NASA Technical Reports Server (NTRS)

Nishimura, J.; Yamagami, T.

1985-01-01

The apparent conflict between log N-log S curve and isotropic celestial distribution of the gamma ray bursts is discussed. A possible selection effect due to the time profile of each burst is examined. It is shown that the contradiction is due to this selection effect of the gamma ray bursts.

Scale-free Graphs for General Aviation Flight Schedules

NASA Technical Reports Server (NTRS)

Alexandov, Natalia M. (Technical Monitor); Kincaid, Rex K.

2003-01-01

In the late 1990s a number of researchers noticed that networks in biology, sociology, and telecommunications exhibited similar characteristics unlike standard random networks. In particular, they found that the cummulative degree distributions of these graphs followed a power law rather than a binomial distribution and that their clustering coefficients tended to a nonzero constant as the number of nodes, n, became large rather than O(1/n). Moreover, these networks shared an important property with traditional random graphs as n becomes large the average shortest path length scales with log n. This latter property has been coined the small-world property. When taken together these three properties small-world, power law, and constant clustering coefficient describe what are now most commonly referred to as scale-free networks. Since 1997 at least six books and over 400 articles have been written about scale-free networks. In this manuscript an overview of the salient characteristics of scale-free networks. Computational experience will be provided for two mechanisms that grow (dynamic) scale-free graphs. Additional computational experience will be given for constructing (static) scale-free graphs via a tabu search optimization approach. Finally, a discussion of potential applications to general aviation networks is given.

Stochastic approach to the derivation of emission limits for wastewater treatment plants.

PubMed

Stransky, D; Kabelkova, I; Bares, V

2009-01-01

Stochastic approach to the derivation of WWTP emission limits meeting probabilistically defined environmental quality standards (EQS) is presented. The stochastic model is based on the mixing equation with input data defined by probability density distributions and solved by Monte Carlo simulations. The approach was tested on a study catchment for total phosphorus (P(tot)). The model assumes input variables independency which was proved for the dry-weather situation. Discharges and P(tot) concentrations both in the study creek and WWTP effluent follow log-normal probability distribution. Variation coefficients of P(tot) concentrations differ considerably along the stream (c(v)=0.415-0.884). The selected value of the variation coefficient (c(v)=0.420) affects the derived mean value (C(mean)=0.13 mg/l) of the P(tot) EQS (C(90)=0.2 mg/l). Even after supposed improvement of water quality upstream of the WWTP to the level of the P(tot) EQS, the WWTP emission limits calculated would be lower than the values of the best available technology (BAT). Thus, minimum dilution ratios for the meaningful application of the combined approach to the derivation of P(tot) emission limits for Czech streams are discussed.

Chlorine Disinfection of Atypical Mycobacteria Isolated from a Water Distribution System

PubMed Central

Le Dantec, Corinne; Duguet, Jean-Pierre; Montiel, Antoine; Dumoutier, Nadine; Dubrou, Sylvie; Vincent, Véronique

2002-01-01

We studied the resistance of various mycobacteria isolated from a water distribution system to chlorine. Chlorine disinfection efficiency is expressed as the coefficient of lethality (liters per minute per milligram) as follows: Mycobacterium fortuitum (0.02) > M. chelonae (0.03) > M. gordonae (0.09) > M. aurum (0.19). For a C · t value (product of the disinfectant concentration and contact time) of 60 mg · min · liter−1, frequently used in water treatment lines, chlorine disinfection inactivates over 4 log units of M. gordonae and 1.5 log units of M. fortuitum or M. chelonae. C · t values determined under similar conditions show that even the most susceptible species, M. aurum and M. gordonae, are 100 and 330 times more resistant to chlorine than Escherichia coli. We also investigated the effects of different parameters (medium, pH, and temperature) on chlorine disinfection in a chlorine-resistant M. gordonae model. Our experimental results follow the Arrhenius equation, allowing the inactivation rate to be predicted at different temperatures. Our results show that M. gordonae is more resistant to chlorine in low-nutrient media, such as those encountered in water, and that an increase in temperature (from 4°C to 25°C) and a decrease in pH result in better inactivation. PMID:11872446

Distribution of six anticancer drugs and a variety of other pharmaceuticals, and their sorption onto sediments, in an urban Japanese river.

PubMed

Azuma, Takashi; Arima, Natsumi; Tsukada, Ai; Hirami, Satoru; Matsuoka, Rie; Moriwake, Ryogo; Ishiuchi, Hirotaka; Inoyama, Tomomi; Teranishi, Yusuke; Yamaoka, Misato; Ishida, Mao; Hisamatsu, Kanae; Yunoki, Ayami; Mino, Yoshiki

2017-08-01

The distributions of 31 pharmaceuticals grouped into nine therapeutic classes, including six anticancer drugs, were investigated in the waters and sediments of an urban river in Japan. The coefficients of sorption (logK d ) to the river sediments were also determined from the results of a field survey and laboratory-scale experiment. Three anticancer drugs-bicalutamide, doxifluridine, and tamoxifen-were detected in the river sediments at maximum concentrations of 391, 392, and 250 ng/kg, respectively. In addition, the transformation products of psychotropic carbamazepine (2-hydroxy carbamazepine, acridine, and acridone) were detected in the range of 108 ng/kg (2-hydroxy carbamazepine) to 2365 ng/kg (acridine), and the phytoestrogen glycitein was detected in the range of N.D. to 821 ng/kg. The logK d values of the targeted pharmaceuticals in river sediments in the field survey ranged from 0.5 (theophylline) to 3.3 (azithromycin). These results were in accord with those of the laboratory-scale sorption experiment. To the best of our knowledge, this is the first report of the detection of the anticancer drugs bicalutamide and tamoxifen, the transformation products of carbamazepine (2-hydroxy carbamazepine, acridine, and acridone), and the phytoestrogen genistein in river sediments.

Using measured octanol-air partition coefficients to explain environmental partitioning of organochlorine pesticides.

PubMed

Shoeib, Mahiba; Harner, Tom

2002-05-01

Octanol-air partition coefficients (Koa) were measured directly for 19 organochlorine (OC) pesticides over the temperature range of 5 to 35 degrees C. Values of log Koa at 25 degrees C ranged over three orders of magnitude, from 7.4 for hexachlorobenzene to 10.1 for 1,1-dichloro-2,2-bis(p-chlorophenyl) ethane. Measured values were compared to values calculated as KowRT/H (where R is the ideal gas constant [8.314 J mol(-1) K(-1)], T is absolute temperature, and H is Henry's law constant) were, in general, larger. Discrepancies of up to three orders of magnitude were observed, highlighting the need for direct measurements of Koa. Plots of Koa versus inverse absolute temperature exhibited a log-linear correlation. Enthalpies of phase transition between octanol and air (deltaHoa) were determined from the temperature slopes and were in the range of 56 to 105 kJ mol(-1) K(-1). Activity coefficients in octanol (gamma(o)) were determined from Koa and reported supercooled liquid vapor pressures (pL(o)), and these were in the range of 0.3 to 12, indicating near-ideal solution behavior. Differences in Koa values for structural isomers of hexachlorocyclohexane were also explored. A Koa-based model was described for predicting the partitioning of OC pesticides to aerosols and used to calculate particulate fractions at 25 and -10 degrees C. The model also agreed well with experimental results for several OC pesticides that were equilibrated with urban aerosols in the laboratory. A log-log regression of the particle-gas partition coefficient versus Koa had a slope near unity, indicating that octanol is a good surrogate for the aerosol organic matter.

Potential of the octanol-water partition coefficient (logP) to predict the dermal penetration behaviour of amphiphilic compounds in aqueous solutions.

PubMed

Korinth, Gintautas; Wellner, Tanja; Schaller, Karl Heinz; Drexler, Hans

2012-11-23

Aqueous amphiphilic compounds may exhibit enhanced skin penetration compared with neat compounds. Conventional models do not predict this percutaneous penetration behaviour. We investigated the potential of the octanol-water partition coefficient (logP) to predict dermal fluxes for eight compounds applied neat and as 50% aqueous solutions in diffusion cell experiments using human skin. Data for seven other compounds were accessed from literature. In total, seven glycol ethers, three alcohols, two glycols, and three other chemicals were considered. Of these 15 compounds, 10 penetrated faster through the skin as aqueous solutions than as neat compounds. The other five compounds exhibited larger fluxes as neat applications. For 13 of the 15 compounds, a consistent relationship was identified between the percutaneous penetration behaviour and the logP. Compared with the neat applications, positive logP were associated with larger fluxes for eight of the diluted compounds, and negative logP were associated with smaller fluxes for five of the diluted compounds. Our study demonstrates that decreases or enhancements in dermal penetration upon aqueous dilution can be predicted for many compounds from the sign of logP (i.e., positive or negative). This approach may be suitable as a first approximation in risk assessments of dermal exposure. Copyright © 2012 Elsevier Ireland Ltd. All rights reserved.

40 CFR Appendix B to Part 132 - Great Lakes Water Quality Initiative

Code of Federal Regulations, 2011 CFR

2011-07-01

... WATER QUALITY GUIDANCE FOR THE GREAT LAKES SYSTEM Pt. 132, App. B Appendix B to Part 132—Great Lakes Water Quality Initiative Methodology for Deriving Bioaccumulation Factors Great Lakes States and Tribes... system. For log KOW, the log of the octanol-water partition coefficient is a base 10 logarithm. Uptake...

40 CFR Appendix B to Part 132 - Great Lakes Water Quality Initiative

Code of Federal Regulations, 2010 CFR

2010-07-01

... WATER QUALITY GUIDANCE FOR THE GREAT LAKES SYSTEM Pt. 132, App. B Appendix B to Part 132—Great Lakes Water Quality Initiative Methodology for Deriving Bioaccumulation Factors Great Lakes States and Tribes... system. For log KOW, the log of the octanol-water partition coefficient is a base 10 logarithm. Uptake...

Soil Wetness Influences Log Skidding

Treesearch

William N. Darwin

1960-01-01

One of the least explored variables in timber harvesting is the effect of ground conditions on log production . The Southern Hardwoods Laboratory is studying this variable and its influence on performance of skidding vehicles in Southern bottom lands. The test reported here was designed to evaluate the effects of bark features on skidding coefficients, but it also...

Study of the partition coefficients Kp/f of seven model migrants from LDPE polymer in contact with food simulants.

PubMed

Paseiro-Cerrato, Rafael; Tongchat, Chinawat; Franz, Roland

2016-05-01

This study evaluated the influence of parameters such as temperature and type of low-density polyethylene (LDPE) film on the log Kp/f values of seven model migrants in food simulants. Two different types of LDPE films contaminated by extrusion and immersion were placed in contact with three food simulants including 20% ethanol, 50% ethanol and olive oil under several time-temperature conditions. Results suggest that most log Kp/f values are little affected by these parameters in this study. In addition, the relation between log Kp/f and log Po/w was established for each food simulant and regression lines, as well as correlation coefficients, were calculated. Correlations were compared with data from real foodstuffs. Data presented in this study could be valuable in assigning certain foods to particular food simulants as well as predicting the mass transfer of potential migrants into different types of food or food simulants, avoiding tedious and expensive laboratory analysis. The results could be especially useful for regulatory agencies as well as for the food industry.

Determination of polyparameter linear free energy relationship (pp-LFER) substance descriptors for established and alternative flame retardants.

PubMed

Stenzel, Angelika; Goss, Kai-Uwe; Endo, Satoshi

2013-02-05

Polyparameter linear free energy relationships (pp-LFERs) can predict partition coefficients for a multitude of environmental and biological phases with high accuracy. In this work, the pp-LFER substance descriptors of 40 established and alternative flame retardants (e.g., polybrominated diphenyl ethers, hexabromocyclododecane, bromobenzenes, trialkyl phosphates) were determined experimentally. In total, 251 data for gas-chromatographic (GC) retention times and liquid/liquid partition coefficients (K) were measured and used to calibrate the pp-LFER substance descriptors. Substance descriptors were validated through a comparison between predicted and experimental log K for the systems octanol/water (K(ow)), water/air (K(wa)), organic carbon/water (K(oc)) and liposome/water (K(lipw)), revealing a high reliability of pp-LFER predictions based on our descriptors. For instance, the difference between predicted and experimental log K(ow) was <0.3 log units for 17 out of 21 compounds for which experimental values were available. Moreover, we found an indication that the H-bond acceptor value (B) depends on the solvent for some compounds. Thus, for predicting environmentally relevant partition coefficients it is important to determine B values using measurements in aqueous systems. The pp-LFER descriptors calibrated in this study can be used to predict partition coefficients for which experimental data are unavailable, and the predicted values can serve as references for further experimental measurements.

Bidisperse and polydisperse suspension rheology at large solid fraction

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pednekar, Sidhant; Chun, Jaehun; Morris, Jeffrey F.

At the same solid volume fraction, bidisperse and polydisperse suspensions display lower viscosities, and weaker normal stress response, compared to monodisperse suspensions. The reduction of viscosity associated with size distribution can be explained by an increase of the maximum flowable, or jamming, solid fraction. In this work, concentrated or "dense" suspensions are simulated under strong shearing, where thermal motion and repulsive forces are negligible, but we allow for particle contact with a mild frictional interaction with interparticle friction coefficient of 0.2. Aspects of bidisperse suspension rheology are first revisited to establish that the approach reproduces established trends; the study ofmore » bidisperse suspensions at size ratios of large to small particle radii (2 to 4) shows that a minimum in the viscosity occurs for zeta slightly above 0.5, where zeta=phi_{large}/phi is the fraction of the total solid volume occupied by the large particles. The simple shear flows of polydisperse suspensions with truncated normal and log normal size distributions, and bidisperse suspensions which are statistically equivalent with these polydisperse cases up to third moment of the size distribution, are simulated and the rheologies are extracted. Prior work shows that such distributions with equivalent low-order moments have similar phi_{m}, and the rheological behaviors of normal, log normal and bidisperse cases are shown to be in close agreement for a wide range of standard deviation in particle size, with standard correlations which are functionally dependent on phi/phi_{m} providing excellent agreement with the rheology found in simulation. The close agreement of both viscosity and normal stress response between bi- and polydisperse suspensions demonstrates the controlling in influence of the maximum packing fraction in noncolloidal suspensions. Microstructural investigations and the stress distribution according to particle size are also presented.« less

Prediction of kinase-inhibitor binding affinity using energetic parameters

PubMed Central

Usha, Singaravelu; Selvaraj, Samuel

2016-01-01

The combination of physicochemical properties and energetic parameters derived from protein-ligand complexes play a vital role in determining the biological activity of a molecule. In the present work, protein-ligand interaction energy along with logP values was used to predict the experimental log (IC50) values of 25 different kinase-inhibitors using multiple regressions which gave a correlation coefficient of 0.93. The regression equation obtained was tested on 93 kinase-inhibitor complexes and an average deviation of 0.92 from the experimental log IC50 values was shown. The same set of descriptors was used to predict binding affinities for a test set of five individual kinase families, with correlation values > 0.9. We show that the protein-ligand interaction energies and partition coefficient values form the major deterministic factors for binding affinity of the ligand for its receptor. PMID:28149052

Measurement of polyurethane foam - air partition coefficients for semivolatile organic compounds as a function of temperature: Application to passive air sampler monitoring.

PubMed

Francisco, Ana Paula; Harner, Tom; Eng, Anita

2017-05-01

Polyurethane foam - air partition coefficients (K PUF-air ) for 9 polycyclic aromatic hydrocarbons (PAHs), 10 alkyl-substituted PAHs, 4 organochlorine pesticides (OCPs) and dibenzothiophene were measured as a function of temperature over the range 5 °C-35 °C, using a generator column approach. Enthalpies of PUF-to-air transfer (ΔH PUF-air , kJ/mol) were determined from the slopes of log K PUF-air versus 1000/T (K), and have an average value of 81.2 ± 7.03 kJ/mol. The log K PUF-air values at 22 °C ranged from 4.99 to 7.25. A relationship for log K PUF-air versus log K OA was shown to agree with a previous relationship based on only polychlorinated biphenyls (PCBs) and derived from long-term indoor uptake study experiments. The results also confirm that the existing K OA -based model for predicting log K PUF-air values is accurate. This new information is important in the derivation of uptake profiles and effective air sampling volumes for PUF disk samplers so that results can be reported in units of concentration in air. Crown Copyright © 2017. Published by Elsevier Ltd. All rights reserved.

Is coverage a factor in non-Gaussianity of IMF parameters?

NASA Technical Reports Server (NTRS)

Ahluwalia, H. S.; Fikani, M. M.

1995-01-01

Recently, Feynman and Ruzmaikin (1994) showed that IMF parameters for the 1973 to 1990 period are not log-normally distributed as previously suggested by Burlaga and King (1979) for the data obtained over a shorter time period (1963-75). They studied the first four moments, namely: mean, variance, skewness, and kurtosis. For a Gaussian distribution, moments higher than the variance should vanish. In particular, Feynman and Ruzmaikin obtained very high values of kurtosis during some periods of their analysis. We note that the coverage for IMF parameters is very uneven for the period analyzed by them, ranging from less than 40% to greater than 80%. So a question arises as to whether the amount of coverage is a factor in their analysis. We decided to test this for the B(sub z) component of IMF, since it is an effective geoactive parameter for short term disturbances. Like them, we used 1-hour averaged data available on the Omnitape. We studied the scatter plots of the annual mean values of B(sub z)(nT) and its kurtosis versus the percent coverage for the year. We obtain a correlation coefficient of 0.48 and 0.42 respectively for the 1973-90 period. The probability for a chance occurrence of these correlation coefficients for 18 pair of points is less than 8%. As a rough measure of skewness, we determined the percent asymmetry between the areas of the histograms representing the distributions of the positive and the negative values of B(sub z) and studied its correlation with the coverage for the year. This analysis yields a correlation coefficient of 0.41 When we extended the analysis for the whole period for which IMF data are available (1963-93) the corresponding correlation coefficients are 0.59, 0.14, and 0.42. Our findings will be presented and discussed

Experimental investigation of the partitioning of phosphorus between metal and silicate phases - Implications for the earth, moon and eucrite parent body

NASA Technical Reports Server (NTRS)

Newsom, H. E.; Drake, M. J.

1983-01-01

An experimental study is reported of the partitioning of Phosphorus between solid metal and basaltic silicate liquid as a function of temperature and oxygen fugacity and of the implications for the earth, moon and eucrite parent body (EPB). The relationship established between the partition coefficient and the fugacity is given at 1190 C by log D(P) = -1.12 log fO2 - 15.95 and by log D(P) = -1.53 log fO2 17.73 at 1300 C. The partition coefficient D(P) was determined, and it is found to be consistent with a valence state of 5 for P in the molten silicate. Using the determined coefficient the low P/La ratios of the earth, moon, and eucrites relative to C1 chondrites can be explained. The lowering of the P/La ratio in the eucrites relative to Cl chondrite by a factor of 40 can be explained by partitioning P into 20-25 wt% sulfur-bearing metallic liquid corresponding to 5-25% of the total metal plus silicate system. The low P/La and W/La ratios in the moon may be explained by the partitioning of P and W into metal during formation of a small core by separation of liquid metal from silicate at low degrees of partial melting of the silicates. These observations are consistent with independent formation of the moon and the earth.

Correlation of the Capacity Factor in Vesicular Electrokinetic Chromatography with the Octanol:Water Partition Coefficient for Charged and Neutral Analytes

PubMed Central

Razak, J. L.; Cutak, B. J.; Larive, C. K.; Lunte, C. E.

2008-01-01

Purpose The aim of this study was to develop a method based upon electrokinetic chromatography (EKC) using oppositely charged surfactant vesicles as a buffer modifier to estimate hydrophobicity (log P) for a range of neutral and charged compounds. Methods Vesicles were formed from cetyltrimethylammonium bromide (CTAB) and sodium n-octyl sulfate (SOS). The size and polydispersity of the vesicles were characterized by electron microscopy, dynamic light scattering, and pulsed-field gradient NMR (PFG-NMR). PFG-NMR was also used to determine if ion-pairing between cationic analytes and free SOS monomer occurred. The CTAB/SOS vesicles were used as a buffer modifier in capillary electrophoresis (CE). The capacity factor (log k′) was calculated by determining the mobility of the analytes both in the presence and absence of vesicles. Log k′ was determined for 29 neutral and charged analytes. Results There was a linear relationship between the log of capacity factor (log k′) and octanol/water partition coefficient (log P) for both neutral and basic species at pH 6.0, 7.3, and 10.2. This indicated that interaction between the cation and vesicle was dominated by hydrophobic forces. At pH 4.3, the log k′ values for the least hydrophobic basic analytes were higher than expected, indicating that electrostatic attraction as well as hydrophobic forces contributed to the overall interaction between the cation and vesicle. Anionic compounds could not be evaluated using this system. Conclusion Vesicular electrokinetic chromatography (VEKC) using surfactant vesicles as buffer modifiers is a promising method for the estimation of hydrophobicity. PMID:11336344

Limb and gravity-darkening coefficients for the TESS satellite at several metallicities, surface gravities, and microturbulent velocities

NASA Astrophysics Data System (ADS)

Claret, A.

2017-04-01

Aims: We present new gravity and limb-darkening coefficients for a wide range of effective temperatures, gravities, metallicities, and microturbulent velocities. These coefficients can be used in many different fields of stellar physics as synthetic light curves of eclipsing binaries and planetary transits, stellar diameters, line profiles in rotating stars, and others. Methods: The limb-darkening coefficients were computed specifically for the photometric system of the space mission tess and were performed by adopting the least-square method. In addition, the linear and bi-parametric coefficients, by adopting the flux conservation method, are also available. On the other hand, to take into account the effects of tidal and rotational distortions, we computed the passband gravity-darkening coefficients y(λ) using a general differential equation in which we consider the effects of convection and of the partial derivative (∂lnI(λ) /∂lng)Teff. Results: To generate the limb-darkening coefficients we adopt two stellar atmosphere models: atlas (plane-parallel) and phoenix (spherical, quasi-spherical, and r-method). The specific intensity distribution was fitted using five approaches: linear, quadratic, square root, logarithmic, and a more general one with four terms. These grids cover together 19 metallicities ranging from 10-5 up to 10+1 solar abundances, 0 ≤ log g ≤ 6.0 and 1500 K ≤Teff ≤ 50 000 K. The calculations of the gravity-darkening coefficients were performed for all plane-parallel ATLAS models. Tables 2-29 are only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (http://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/600/A30

Experimental study and thermodynamic modeling of the phase relation in the Fe-S-Si system with implications for the distribution of S and Si in a partially solidified core

NASA Astrophysics Data System (ADS)

Tao, R.; Fei, Y.

2017-12-01

Planetary cooling leads to solidification of any initially molten metallic core. Some terrestrial cores (e.g. Mercury) are formed and differentiated under relatively reduced conditions, and they are thought to be composed of Fe-S-Si. However, there are limited understanding of the phase relations in the Fe-S-Si system at high pressure and temperature. In this study, we conducted high-pressure experiments to investigate the phase relations in the Fe-S-Si system up to 25 GPa. Experimental results show that the liquidus and solidus in this study are slightly lower than those in the Fe-S binary system for the same S concentration in liquid at same pressure. The Fe3S, which is supposed to be the stable sub-solidus S-bearing phase in the Fe-S binary system above 17 GPa, is not observed in the Fe-S-Si system at 21 GPa. Almost all S prefers to partition into liquid, while the distribution of Si between solid and liquid depends on experimental P and T conditions. We obtained the partition coefficient log(KDSi) by fitting the experimental data as a function of P, T and S concentration in liquid. At a constant pressure, the log(KDSi) linearly decreases with 1/T(K). With increase of pressure, the slopes of linear correlation between log(KDSi) and 1/T(K) decreases, indicating that more Si partitions into solid at higher pressure. In order to interpolate and extrapolate the phase relations over a wide pressure and temperature range, we established a comprehensive thermodynamic model in the Fe-S-Si system. The results will be used to constrain the distribution of S and Si between solid inner core and liquid outer core for a range of planet sizes. A Si-rich solid inner core and a S-rich liquid outer core are suggested for an iron-rich core.

Skidding Coefficients on an Alluvial Soil

Treesearch

W. N. Darwin

1965-01-01

The Southern Hardwoods Laboratory is studying the influence of ground conditions and load characteristics on the performance of skidding vehicles in southern bottom lands. The exploratory test was aimed at evaluating the effects of bark on skidding coefficients, but it also yielded information on other log characteristics and on effects of soil moisture.

Inequalities in the distribution of pharmacists' wage-and-salary earnings: indicators and their development.

PubMed

Carvajal, Manuel J; Armayor, Graciela M

2013-01-01

Disparities in wages and salaries can be viewed as the dispersion of a statistical distribution that responds to observed and unobserved characteristics, and reflects socioeconomic phenomena such as the interplay of supply and demand, availability of information, and efficiency of markets in their search for equilibrium. The aim of this study was to explore the nature of inequality in the distribution of pharmacists' wage-and-salary earnings and establish the extent to which inequality primarily occurred because of variation between/among groups or within groups of pharmacists in several classifications of human-capital and job-related preference variables. Data were collected through the use of a survey questionnaire mailed to registered pharmacists in South Florida, USA. Five indicators of inequality (the log earnings variance, the coefficient of variation, the lower median share, the 90-10 decile ratio, and the Gini coefficient) were estimated for eight human-capital classifications and eight job-related classifications. A one-way ANOVA model was applied to the groups in each classification to compare variation between/among versus within pharmacy groups. Pharmacists' wage-and-salary earnings were more evenly distributed than most income distributions discussed in the literature. They were more equitably distributed for full-time pharmacists than for all pharmacists in the data set. All five-inequality indicators behaved similarly. Notable differences were observed between/among groups within the gender, age group, marital status, number of children, academic degree, and type of primary pharmacy activity classifications. Inequalities in wages and salaries have been identified both between/among and within pharmacist groups in several classifications using five commonly accepted indicators. Copyright © 2013 Elsevier Inc. All rights reserved.

Mobilized plasma lead as an index of lead body burden and its relation to the heme-related indices.

PubMed

Sakai, T; Ushio, K; Ikeya, Y

1998-07-01

Plasma lead (Pb-P) from workers were distributed in two main fractions: a protein bound fraction and low molecular weight fractions. Lead mobilized into plasma by CaEDTA was mainly observed in the low molecular weight fraction corresponding to lead disodium ethylenediamine tetraacetic acid (PbEDTA). The peak levels of Pb-P was attained around 1.5 and 2.5 hours after the start of CaEDTA injection. Pb-P and blood lead levels (Pb-B) at 2 h after the injection were 4.26 (+/- 2.84) and 0.96 (+/- 0.27) fold of the initial levels just before the injection. Pb-P concentrations at 2 hours after the start of CaEDTA injection (MPb-P) were well correlated (r = 0.740) with amounts of lead excreted in urine for 24 h thereafter (MPb-U). log MPb-P as well as log MPb-U were correlated with Pb-B (r = 0.765 and 0.817, respectively). Correlation coefficients of lead body burden (MPb-P or MPb-U) vs the logarithms of the effect indices (delta-aminolevulinic acid (ALA) dehydratase, ALA in urine, coproporphyrin in urine, and erythrocyte zinc protoporphyrin) were higher than the correlation coefficients of exposure indices (Pb-B or Pb-U) vs the logarithms of the effect indices. Thus the biological effect monitoring is significant and reliable for evaluating the functional components of lead body burden (MPb-P or MPb-U).

Influence of soil pH on the sorption of ionizable chemicals: modeling advances.

PubMed

Franco, Antonio; Fu, Wenjing; Trapp, Stefan

2009-03-01

The soil-water distribution coefficient of ionizable chemicals (K(d)) depends on the soil acidity, mainly because the pH governs speciation. Using pH-specific K(d) values normalized to organic carbon (K(OC)) from the literature, a method was developed to estimate the K(OC) of monovalent organic acids and bases. The regression considers pH-dependent speciation and species-specific partition coefficients, calculated from the dissociation constant (pK(a)) and the octanol-water partition coefficient of the neutral molecule (log P(n)). Probably because of the lower pH near the organic colloid-water interface, the optimal pH to model dissociation was lower than the bulk soil pH. The knowledge of the soil pH allows calculation of the fractions of neutral and ionic molecules in the system, thus improving the existing regression for acids. The same approach was not successful with bases, for which the impact of pH on the total sorption is contrasting. In fact, the shortcomings of the model assumptions affect the predictive power for acids and for bases differently. We evaluated accuracy and limitations of the regressions for their use in the environmental fate assessment of ionizable chemicals.

Empirical analysis on the runners' velocity distribution in city marathons

NASA Astrophysics Data System (ADS)

Lin, Zhenquan; Meng, Fan

2018-01-01

In recent decades, much researches have been performed on human temporal activity and mobility patterns, while few investigations have been made to examine the features of the velocity distributions of human mobility patterns. In this paper, we investigated empirically the velocity distributions of finishers in New York City marathon, American Chicago marathon, Berlin marathon and London marathon. By statistical analyses on the datasets of the finish time records, we captured some statistical features of human behaviors in marathons: (1) The velocity distributions of all finishers and of partial finishers in the fastest age group both follow log-normal distribution; (2) In the New York City marathon, the velocity distribution of all male runners in eight 5-kilometer internal timing courses undergoes two transitions: from log-normal distribution at the initial stage (several initial courses) to the Gaussian distribution at the middle stage (several middle courses), and to log-normal distribution at the last stage (several last courses); (3) The intensity of the competition, which is described by the root-mean-square value of the rank changes of all runners, goes weaker from initial stage to the middle stage corresponding to the transition of the velocity distribution from log-normal distribution to Gaussian distribution, and when the competition gets stronger in the last course of the middle stage, there will come a transition from Gaussian distribution to log-normal one at last stage. This study may enrich the researches on human mobility patterns and attract attentions on the velocity features of human mobility.

Iterative algorithms for a non-linear inverse problem in atmospheric lidar

NASA Astrophysics Data System (ADS)

Denevi, Giulia; Garbarino, Sara; Sorrentino, Alberto

2017-08-01

We consider the inverse problem of retrieving aerosol extinction coefficients from Raman lidar measurements. In this problem the unknown and the data are related through the exponential of a linear operator, the unknown is non-negative and the data follow the Poisson distribution. Standard methods work on the log-transformed data and solve the resulting linear inverse problem, but neglect to take into account the noise statistics. In this study we show that proper modelling of the noise distribution can improve substantially the quality of the reconstructed extinction profiles. To achieve this goal, we consider the non-linear inverse problem with non-negativity constraint, and propose two iterative algorithms derived using the Karush-Kuhn-Tucker conditions. We validate the algorithms with synthetic and experimental data. As expected, the proposed algorithms out-perform standard methods in terms of sensitivity to noise and reliability of the estimated profile.

Octanol-air partition coefficients of polybrominated biphenyls.

PubMed

Hongxia, Zhao; Jingwen, Chen; Xie, Quan; Baocheng, Qu; Xinmiao, Liang

2009-03-01

The octanol-air partition coefficients (K(OA)) for PBB15, PBB26, PBB31, PBB49, PBB103 and PBB153 were determined as a function of temperature using a gas chromatographic retention time technique with 1,1,1-trichloro-2,2-bis (4-chlorophenyl) ethane (p,p'-DDT) as a reference substance. The internal energies of phase change from octanol to air (Delta(OA)U) were calculated for the six compounds and were in the range from 74 to 116 kJ mol(-1). Simple regression equations of log K(OA) versus relative retention times (RRTs) on gas chromatography (GC), and log K(OA) versus molecular connectivity indexes (MCI) were obtained, for which the correlation coefficients (r(2)) were greater than 0.985 at 283.15K and 298.15K. Thus the K(OA) values of the remaining PBBs can be predicted by using their RRTs and MCI according to these relationships.

Application of the LSQR algorithm in non-parametric estimation of aerosol size distribution

NASA Astrophysics Data System (ADS)

He, Zhenzong; Qi, Hong; Lew, Zhongyuan; Ruan, Liming; Tan, Heping; Luo, Kun

2016-05-01

Based on the Least Squares QR decomposition (LSQR) algorithm, the aerosol size distribution (ASD) is retrieved in non-parametric approach. The direct problem is solved by the Anomalous Diffraction Approximation (ADA) and the Lambert-Beer Law. An optimal wavelength selection method is developed to improve the retrieval accuracy of the ASD. The proposed optimal wavelength set is selected by the method which can make the measurement signals sensitive to wavelength and decrease the degree of the ill-condition of coefficient matrix of linear systems effectively to enhance the anti-interference ability of retrieval results. Two common kinds of monomodal and bimodal ASDs, log-normal (L-N) and Gamma distributions, are estimated, respectively. Numerical tests show that the LSQR algorithm can be successfully applied to retrieve the ASD with high stability in the presence of random noise and low susceptibility to the shape of distributions. Finally, the experimental measurement ASD over Harbin in China is recovered reasonably. All the results confirm that the LSQR algorithm combined with the optimal wavelength selection method is an effective and reliable technique in non-parametric estimation of ASD.

Wavelet extractor: A Bayesian well-tie and wavelet extraction program

NASA Astrophysics Data System (ADS)

Gunning, James; Glinsky, Michael E.

2006-06-01

We introduce a new open-source toolkit for the well-tie or wavelet extraction problem of estimating seismic wavelets from seismic data, time-to-depth information, and well-log suites. The wavelet extraction model is formulated as a Bayesian inverse problem, and the software will simultaneously estimate wavelet coefficients, other parameters associated with uncertainty in the time-to-depth mapping, positioning errors in the seismic imaging, and useful amplitude-variation-with-offset (AVO) related parameters in multi-stack extractions. It is capable of multi-well, multi-stack extractions, and uses continuous seismic data-cube interpolation to cope with the problem of arbitrary well paths. Velocity constraints in the form of checkshot data, interpreted markers, and sonic logs are integrated in a natural way. The Bayesian formulation allows computation of full posterior uncertainties of the model parameters, and the important problem of the uncertain wavelet span is addressed uses a multi-model posterior developed from Bayesian model selection theory. The wavelet extraction tool is distributed as part of the Delivery seismic inversion toolkit. A simple log and seismic viewing tool is included in the distribution. The code is written in Java, and thus platform independent, but the Seismic Unix (SU) data model makes the inversion particularly suited to Unix/Linux environments. It is a natural companion piece of software to Delivery, having the capacity to produce maximum likelihood wavelet and noise estimates, but will also be of significant utility to practitioners wanting to produce wavelet estimates for other inversion codes or purposes. The generation of full parameter uncertainties is a crucial function for workers wishing to investigate questions of wavelet stability before proceeding to more advanced inversion studies.

Trapped Melt in IIIAB Irons: Solid/Liquid Elemental Partitioning During the Fractionation of the IIIAB Magma

NASA Technical Reports Server (NTRS)

Wasson, John T.

1999-01-01

Group IIIAB, the largest iron-meteorite group, shows compositional trends (including a three-order-of-magnitude It concentration range) indicating that it formed by fractional crystallization of a metallic magma. Because about 200 irons are available, and all degrees of crystallization are well represented, IIIAB offers an excellent set of samples for the study of crystallization at all depths of the asteroidal core. On log-log Ir-Au, and Ir-As diagrams IIIAB forms a broad band; the breadth represents real meteorite-to-meteorite variations, far outside experimental or sampling uncertainties. A successful model must explain the width of this band; I suggest that it mainly resulted from the trapping of parental magma within the crystallizing solid. Because S is essentially insoluble in metal, the abundance of FeS is a measure of the fraction of trapped liquid. The trapped-melt model is supported by the observation that irons having higher S contents plot closer to the inferred composition of the magmatic parental liquid. The lowest S values are found in the irons occupying the left envelope of the IIIAB Ir-Au or Ir-As compositional fields, thus it is this set of irons that should be interpreted as the solid products of a fractionating magma. This simplifies the modeling of the crystallization process and allows inferences regarding the distribution ratios for other elements in the evolved IIIAB system. The large (multiton) Cape York irons show wide variations in their trapped-melt fractions; their compositions seem best understood in terms of a low initial S content of the IIIAB magma, about 20 mg/g. The inferred initial IIIAB distribution coefficient for Ir, 4.6, is much higher than published values based on laboratory studies of low-S systems; I suggest that low-S (and low-P) partition-ratio measurements tend to err in the direction of unity. In IIIAB distribution coefficients for Au, As, and Ni were still < 1 when the most evolved IIIAB irons formed, another indication of a low initial S content.

Bovine and Porcine Transscleral Solute Transport: Influence of Lipophilicity and the Choroid–Bruch’s Layer

PubMed Central

Cheruvu, Narayan P. S.; Kompella, Uday B.

2012-01-01

Purpose To determine the influence of the choroid–Bruch’s layer and solute lipophilicity on in vitro transscleral drug permeability in bovine and porcine eyes. Methods The in vitro permeability of two VEGF inhibitory drugs, budesonide and celecoxib, which are lipophilic and neutral at physiologic pH, and of three marker solutes, 3H-mannitol (hydrophilic, neutral), sodium fluorescein (hydrophilic, anionic), and rhodamine 6G (lipophilic, cationic), were determined across freshly excised scleras, with or without the underlying choroid–Bruch’s layer. Select studies were performed using porcine sclera with and without choroid–Bruch’s layer. Neural retina was removed by exposure of the eyecup to isotonic buffer and wherever required, the retinal pigment epithelial (RPE) layer of the preparation was disrupted and removed by exposure to hypertonic buffer. Because of the poor solubility of celecoxib and budesonide, permeability studies were conducted with 5% wt/vol of hydroxypropyl-β-cyclodextrin (HPβCD). For other solutes, permeability studies were conducted, with and without HPβCD. Partitioning of the solutes into bovine sclera and choroid–Bruch’s layer was also determined. Results The calculated log (distribution coefficient) values were −2.89, −0.68, 2.18, 3.12, and 4.02 for mannitol, sodium fluorescein, budesonide, celecoxib, and rhodamine 6G, respectively. Removal of RPE was confirmed by transmission electron microscopy and differences in the transport of mannitol. The order of the permeability coefficients (Papp) across sclera and sclera–choroid–Bruch’s layers in bovine and porcine models was 3H-mannitol > fluorescein > budesonide > celecoxib > rhodamine 6G, with HPβCD, and 3H-mannitol > fluorescein > rhodamine 6G, without HPβCD. The presence of choroid–Bruch’s layer reduced the bovine scleral permeability by 2-, 8-, 16-, 36-, and 50-fold and porcine tissue permeability by 2-, 7-, 15-, 33-, and 40-fold, respectively, for mannitol, sodium fluorescein, budesonide, celecoxib, and rhodamine 6G. The partition coefficients measured in bovine tissues correlated positively with the log (distribution coefficient) and exhibited a trend opposite that of transport. The partition coefficient ratio of bovine choroid–Bruch’s layer to sclera was ~1, 1.5, 1.7, 2, and 3.5, respectively, for the solutes, as listed earlier. Conclusions The choroid–Bruch’s layer is a more significant barrier to drug transport than is sclera. It hinders the transport of lipophilic solutes, especially a cationic solute, more than hydrophilic solutes and in a more dramatic way than does sclera. The reduction in transport across this layer directly correlates with solute binding to the tissue. Understanding the permeability properties of sclera and underlying layers would be beneficial in designing better drugs for transscleral delivery. PMID:17003447

Influence of pathogenic bacterial activity on growth of Scenedesmus sp. and removal of nutrients from public market wastewater.

PubMed

Al-Gheethi, A A; Mohamed, R M; Jais, N M; Efaq, A N; Abd Halid, Abdullah; Wurochekke, A A; Amir-Hashim, M K

2017-10-01

The present study aims to investigate the influence of Staphylococcus aureus, Escherichia coli and Enterococcus faecalis in public market wastewater on the removal of nutrients in terms of ammonium (NH 4 - ) and orthophosphate (PO 4 3 ) using Scenedesmus sp. The removal rates of NH 4 - and orthophosphate PO 4 3- and batch kinetic coefficient of Scenedesmus sp. were investigated. The phycoremediation process was carried out at ambient temperature for 6 days. The results revealed that the pathogenic bacteria exhibited survival potential in the presence of microalgae but they were reduced by 3-4 log at the end of the treatment process. The specific removal rates of NH 4 - and PO 4 3- have a strong relationship with initial concentration in the public market wastewater (R 2 = 0.86 and 0.80, respectively). The kinetic coefficient of NH 4 - removal by Scenedesmus sp. was determined as k = 4.28 mg NH 4 - 1 log 10 cell mL -1 d -1 and k m = 52.01 mg L -1 (R 2 = 0.94) while the coefficient of PO 4 3- removal was noted as k = 1.09 mg NH 4 - 1 log 10 cell mL -1 d -1 and k m = 85.56 mg L -1 (R 2 = 0.92). It can be concluded that Scenedesmus sp. has high competition from indigenous bacteria in the public market wastewater to remove nutrients, with a higher coefficient of removal of NH 4 - than PO 4 3 .

Morphometric analyses of hominoid crania, probabilities of conspecificity and an approximation of a biological species constant.

PubMed

Thackeray, J F; Dykes, S

2016-02-01

Thackeray has previously explored the possibility of using a morphometric approach to quantify the "amount" of variation within species and to assess probabilities of conspecificity when two fossil specimens are compared, instead of "pigeon-holing" them into discrete species. In an attempt to obtain a statistical (probabilistic) definition of a species, Thackeray has recognized an approximation of a biological species constant (T=-1.61) based on the log-transformed standard error of the coefficient m (log sem) in regression analysis of cranial and other data from pairs of specimens of conspecific extant species, associated with regression equations of the form y=mx+c where m is the slope and c is the intercept, using measurements of any specimen A (x axis), and any specimen B of the same species (y axis). The log-transformed standard error of the co-efficient m (log sem) is a measure of the degree of similarity between pairs of specimens, and in this study shows central tendency around a mean value of -1.61 and standard deviation 0.10 for modern conspecific specimens. In this paper we focus attention on the need to take into account the range of difference in log sem values (Δlog sem or "delta log sem") obtained from comparisons when specimen A (x axis) is compared to B (y axis), and secondly when specimen A (y axis) is compared to B (x axis). Thackeray's approach can be refined to focus on high probabilities of conspecificity for pairs of specimens for which log sem is less than -1.61 and for which Δlog sem is less than 0.03. We appeal for the adoption of a concept here called "sigma taxonomy" (as opposed to "alpha taxonomy"), recognizing that boundaries between species are not always well defined. Copyright © 2015 Elsevier GmbH. All rights reserved.

Characterization and Application of Passive Samplers for Monitoring of Pesticides in Water.

PubMed

Ahrens, Lutz; Daneshvar, Atlasi; Lau, Anna E; Kreuger, Jenny

2016-08-03

Five different water passive samplers were calibrated under laboratory conditions for measurement of 124 legacy and current used pesticides. This study provides a protocol for the passive sampler preparation, calibration, extraction method and instrumental analysis. Sampling rates (RS) and passive sampler-water partition coefficients (KPW) were calculated for silicone rubber, polar organic chemical integrative sampler POCIS-A, POCIS-B, SDB-RPS and C18 disk. The uptake of the selected compounds depended on their physicochemical properties, i.e., silicone rubber showed a better uptake for more hydrophobic compounds (log octanol-water partition coefficient (KOW) > 5.3), whereas POCIS-A, POCIS-B and SDB-RPS disk were more suitable for hydrophilic compounds (log KOW < 0.70).

Solubility of copper in silicate melts as function of oxygen and sulfur fugacities, temperature, and silicate composition

NASA Astrophysics Data System (ADS)

Holzheid, A.; Lodders, K.

2001-06-01

The solubility of Cu in silicate melts coexisting with liquid Cu(Fe) metal and liquid Cu(Fe) sulfide was determined experimentally at oxygen fugacities ranging from 10 -9.1 to 10 -13.6 bar and sulfur fugacities ranging from 10 -2.5 to 10 -6.3 bar at 1300°C. An iron oxide-free silicate of anorthite-diopside eutectic composition and a synthetic MgO-rich basaltic silicate (FeO-bearing) were used in the partitioning experiments. In S-containing systems, some of the metal reacted to metal sulfide. The silicates in the four systems investigated (Fe-free and S-free; Fe-containing and S-free; Fe-free and S-containing; Fe-containing and S-containing) had different colors depending on the dissolved Cu species and the presence of iron and/or sulfur. Irrespective of the presence of sulfur, the solubility of Cu in the silicate increases with increasing oxygen fugacity and metal/silicate partition coefficients for Cu decrease. Increasing the temperature from 1300°C to 1514°C increases the Cu solubility (decreases the metal/silicate partition coefficient) at an oxygen fugacity 0.5 log units below the iron-wüstite (IW) equilibrium in the Fe-free, S-free and Fe-containing, S-free systems. We infer the presence of monovalent Cu + ("CuO 0.5") in the silicate melt on the basis of the solubility of Cu as function of oxygen fugacity. Experiments containing iron yield a formal valence of ˜0.5 for Cu at very low oxygen fugacities, which is not observed in Fe-free systems. The low formal valence is explained by redox reactions between iron and copper in the silicate melts. There is no evidence for sulfidic dissolution of Cu in the silicates but sulfur has indirect effects on Cu partitioning. Iron metal/silicate partition coefficients depend on oxygen fugacity and on sulfur fugacity. Sulfidic dissolution of iron and oxide-sulfide exchange reactions with Cu cause a small increase in Cu metal/silicate partition coefficients. We derive an activity coefficient (γ CuO 0.5) of 10 ± 1 for liquid CuO 0.5 at 1300°C for the silicate melts used here. A comparison with literature data shows that log γ CuO 0.5 increases in proportion to the mass percentages [CaO +(Al 2O 3)/2] in silicate melts. We recommend the following equations for Cu metal/silicate and sulfide/silicate partitioning for geochemical and cosmochemical modeling if silicate composition and the activity of Cu in the metal or sulfide is known: log D met/sil = -0.48 - 0.25 · log fO 2 - log γ Cu metal + 0.02 · [CaO + (Al 2O 3)/2; wt%] silicate logD sul/sil=+0.76-0.25 · logfO 2+0.25logfS 2-logγ CS 0.5,sulfide +0.02 · [CaO+Al 2O 3/2;wt%] silicate. The derived Cu metal/silicate and metal/sulfide partition coefficients are applied to core formation in the Earth and Mars. The observed Cu abundances in the Earth cannot be easily explained by simple core-mantle equilibrium, but the observed Cu abundances for Mars are consistent with core-mantle equilibrium at low pressure and temperatures.

Effect of hydrophobicity of pharmaceuticals and personal care products for adsorption on activated carbon: Adsorption isotherms, kinetics and mechanism.

PubMed

Kaur, Harkirat; Bansiwal, Amit; Hippargi, Girivyankatesh; Pophali, Girish R

2017-09-11

Adsorption of three pharmaceuticals and personal care products (PPCPs), namely caffeine, ibuprofen and triclosan on commercial powdered activated carbon was examined in aqueous medium. The contaminants were chosen based on their diverse log K ow (octanol-water partition coefficient) viz. - 0.07 for caffeine, 3.97 for ibuprofen and 4.76 for triclosan to examine the role of hydrophobicity on adsorption process. The adsorbent characterisation was achieved using BET surface area, SEM, pore size distribution studies and FTIR. Influence of mass of PAC, contact time, solution pH and initial concentration on adsorption capacity of PAC was studied. Adsorption isotherms and kinetics were applied to establish the mechanism of adsorption. The kinetics followed pseudo-second order with physisorption occurring through particle diffusion. The Freundlich model fitted best among the isotherm models. The adsorption capacity increased in the order CFN < IBU < TCS which correlates with increasing hydrophobicity (log K ow ), molecular weight and decreasing water solubility, respectively. We conclude that micro-pollutant hydrophobicity contributes towards adsorption on activated carbon.

Contextual Multi-armed Bandits under Feature Uncertainty

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yun, Seyoung; Nam, Jun Hyun; Mo, Sangwoo

We study contextual multi-armed bandit problems under linear realizability on rewards and uncertainty (or noise) on features. For the case of identical noise on features across actions, we propose an algorithm, coined NLinRel, having O(T⁷/₈(log(dT)+K√d)) regret bound for T rounds, K actions, and d-dimensional feature vectors. Next, for the case of non-identical noise, we observe that popular linear hypotheses including NLinRel are impossible to achieve such sub-linear regret. Instead, under assumption of Gaussian feature vectors, we prove that a greedy algorithm has O(T²/₃√log d)regret bound with respect to the optimal linear hypothesis. Utilizing our theoretical understanding on the Gaussian case,more » we also design a practical variant of NLinRel, coined Universal-NLinRel, for arbitrary feature distributions. It first runs NLinRel for finding the ‘true’ coefficient vector using feature uncertainties and then adjust it to minimize its regret using the statistical feature information. We justify the performance of Universal-NLinRel on both synthetic and real-world datasets.« less

Can we predict uranium bioavailability based on soil parameters? Part 1: effect of soil parameters on soil solution uranium concentration.

PubMed

Vandenhove, H; Van Hees, M; Wouters, K; Wannijn, J

2007-01-01

Present study aims to quantify the influence of soil parameters on soil solution uranium concentration for (238)U spiked soils. Eighteen soils collected under pasture were selected such that they covered a wide range for those parameters hypothesised as being potentially important in determining U sorption. Maximum soil solution uranium concentrations were observed at alkaline pH, high inorganic carbon content and low cation exchange capacity, organic matter content, clay content, amorphous Fe and phosphate levels. Except for the significant correlation between the solid-liquid distribution coefficients (K(d), L kg(-1)) and the organic matter content (R(2)=0.70) and amorphous Fe content (R(2)=0.63), there was no single soil parameter significantly explaining the soil solution uranium concentration (which varied 100-fold). Above pH=6, log(K(d)) was linearly related with pH [log(K(d))=-1.18 pH+10.8, R(2)=0.65]. Multiple linear regression analysis did result in improved predictions of the soil solution uranium concentration but the model was complex.

Log-Normal Distribution of Cosmic Voids in Simulations and Mocks

NASA Astrophysics Data System (ADS)

Russell, E.; Pycke, J.-R.

2017-01-01

Following up on previous studies, we complete here a full analysis of the void size distributions of the Cosmic Void Catalog based on three different simulation and mock catalogs: dark matter (DM), haloes, and galaxies. Based on this analysis, we attempt to answer two questions: Is a three-parameter log-normal distribution a good candidate to satisfy the void size distributions obtained from different types of environments? Is there a direct relation between the shape parameters of the void size distribution and the environmental effects? In an attempt to answer these questions, we find here that all void size distributions of these data samples satisfy the three-parameter log-normal distribution whether the environment is dominated by DM, haloes, or galaxies. In addition, the shape parameters of the three-parameter log-normal void size distribution seem highly affected by environment, particularly existing substructures. Therefore, we show two quantitative relations given by linear equations between the skewness and the maximum tree depth, and between the variance of the void size distribution and the maximum tree depth, directly from the simulated data. In addition to this, we find that the percentage of voids with nonzero central density in the data sets has a critical importance. If the number of voids with nonzero central density reaches ≥3.84% in a simulation/mock sample, then a second population is observed in the void size distributions. This second population emerges as a second peak in the log-normal void size distribution at larger radius.

Statistical methods of fracture characterization using acoustic borehole televiewer log interpretation

NASA Astrophysics Data System (ADS)

Massiot, Cécile; Townend, John; Nicol, Andrew; McNamara, David D.

2017-08-01

Acoustic borehole televiewer (BHTV) logs provide measurements of fracture attributes (orientations, thickness, and spacing) at depth. Orientation, censoring, and truncation sampling biases similar to those described for one-dimensional outcrop scanlines, and other logging or drilling artifacts specific to BHTV logs, can affect the interpretation of fracture attributes from BHTV logs. K-means, fuzzy K-means, and agglomerative clustering methods provide transparent means of separating fracture groups on the basis of their orientation. Fracture spacing is calculated for each of these fracture sets. Maximum likelihood estimation using truncated distributions permits the fitting of several probability distributions to the fracture attribute data sets within truncation limits, which can then be extrapolated over the entire range where they naturally occur. Akaike Information Criterion (AIC) and Schwartz Bayesian Criterion (SBC) statistical information criteria rank the distributions by how well they fit the data. We demonstrate these attribute analysis methods with a data set derived from three BHTV logs acquired from the high-temperature Rotokawa geothermal field, New Zealand. Varying BHTV log quality reduces the number of input data points, but careful selection of the quality levels where fractures are deemed fully sampled increases the reliability of the analysis. Spacing data analysis comprising up to 300 data points and spanning three orders of magnitude can be approximated similarly well (similar AIC rankings) with several distributions. Several clustering configurations and probability distributions can often characterize the data at similar levels of statistical criteria. Thus, several scenarios should be considered when using BHTV log data to constrain numerical fracture models.

OCTANOL/WATER PARTITION COEFFICIENTS AND WATER SOLUBILITIES OF PHTHALATE ESTERS

EPA Science Inventory

Measurements of the octanol/water partition coefficients (K-ow) and water solubilities of di-n-octyl phthalate (DnOP) and di-n-decyl phthalate (DnDP) by the slow-stirring method are reported. The water solubility was also measured for di-n-hexyl phthalate (DnHP). The log K-ow val...

Estimating sales and sales market share from sales rank data for consumer appliances

NASA Astrophysics Data System (ADS)

Touzani, Samir; Van Buskirk, Robert

2016-06-01

Our motivation in this work is to find an adequate probability distribution to fit sales volumes of different appliances. This distribution allows for the translation of sales rank into sales volume. This paper shows that the log-normal distribution and specifically the truncated version are well suited for this purpose. We demonstrate that using sales proxies derived from a calibrated truncated log-normal distribution function can be used to produce realistic estimates of market average product prices, and product attributes. We show that the market averages calculated with the sales proxies derived from the calibrated, truncated log-normal distribution provide better market average estimates than sales proxies estimated with simpler distribution functions.

A log-Weibull spatial scan statistic for time to event data.

PubMed

Usman, Iram; Rosychuk, Rhonda J

2018-06-13

Spatial scan statistics have been used for the identification of geographic clusters of elevated numbers of cases of a condition such as disease outbreaks. These statistics accompanied by the appropriate distribution can also identify geographic areas with either longer or shorter time to events. Other authors have proposed the spatial scan statistics based on the exponential and Weibull distributions. We propose the log-Weibull as an alternative distribution for the spatial scan statistic for time to events data and compare and contrast the log-Weibull and Weibull distributions through simulation studies. The effect of type I differential censoring and power have been investigated through simulated data. Methods are also illustrated on time to specialist visit data for discharged patients presenting to emergency departments for atrial fibrillation and flutter in Alberta during 2010-2011. We found northern regions of Alberta had longer times to specialist visit than other areas. We proposed the spatial scan statistic for the log-Weibull distribution as a new approach for detecting spatial clusters for time to event data. The simulation studies suggest that the test performs well for log-Weibull data.

Percent area coverage through image analysis

NASA Astrophysics Data System (ADS)

Wong, Chung M.; Hong, Sung M.; Liu, De-Ling

2016-09-01

The notion of percent area coverage (PAC) has been used to characterize surface cleanliness levels in the spacecraft contamination control community. Due to the lack of detailed particle data, PAC has been conventionally calculated by multiplying the particle surface density in predetermined particle size bins by a set of coefficients per MIL-STD-1246C. In deriving the set of coefficients, the surface particle size distribution is assumed to follow a log-normal relation between particle density and particle size, while the cross-sectional area function is given as a combination of regular geometric shapes. For particles with irregular shapes, the cross-sectional area function cannot describe the true particle area and, therefore, may introduce error in the PAC calculation. Other errors may also be introduced by using the lognormal surface particle size distribution function that highly depends on the environmental cleanliness and cleaning process. In this paper, we present PAC measurements from silicon witness wafers that collected fallouts from a fabric material after vibration testing. PAC calculations were performed through analysis of microscope images and compare them to values derived through the MIL-STD-1246C method. Our results showed that the MIL-STD-1246C method does provide a reasonable upper bound to the PAC values determined through image analysis, in particular for PAC values below 0.1.

Determination of the n-octanol/water partition coefficients of weakly ionizable basic compounds by reversed-phase high-performance liquid chromatography with neutral model compounds.

PubMed

Liang, Chao; Han, Shu-ying; Qiao, Jun-qin; Lian, Hong-zhen; Ge, Xin

2014-11-01

A strategy to utilize neutral model compounds for lipophilicity measurement of ionizable basic compounds by reversed-phase high-performance liquid chromatography is proposed in this paper. The applicability of the novel protocol was justified by theoretical derivation. Meanwhile, the linear relationships between logarithm of apparent n-octanol/water partition coefficients (logKow '') and logarithm of retention factors corresponding to the 100% aqueous fraction of mobile phase (logkw ) were established for a basic training set, a neutral training set and a mixed training set of these two. As proved in theory, the good linearity and external validation results indicated that the logKow ''-logkw relationships obtained from a neutral model training set were always reliable regardless of mobile phase pH. Afterwards, the above relationships were adopted to determine the logKow of harmaline, a weakly dissociable alkaloid. As far as we know, this is the first report on experimental logKow data for harmaline (logKow = 2.28 ± 0.08). Introducing neutral compounds into a basic model training set or using neutral model compounds alone is recommended to measure the lipophilicity of weakly ionizable basic compounds especially those with high hydrophobicity for the advantages of more suitable model compound choices and convenient mobile phase pH control. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Radiotracer properties determined by high performance liquid chromatography: a potential tool for brain radiotracer discovery.

PubMed

Tavares, Adriana Alexandre S; Lewsey, James; Dewar, Deborah; Pimlott, Sally L

2012-01-01

Previously, development of novel brain radiotracers has largely relied on simple screening tools. Improved selection methods at the early stages of radiotracer discovery and an increased understanding of the relationships between in vitro physicochemical and in vivo radiotracer properties are needed. We investigated if high performance liquid chromatography (HPLC) methodologies could provide criteria for lead candidate selection by comparing HPLC measurements with radiotracer properties in humans. Ten molecules, previously used as radiotracers in humans, were analysed to obtain the following measures: partition coefficient (Log P); permeability (P(m)); percentage of plasma protein binding (%PPB); and membrane partition coefficient (K(m)). Relationships between brain entry measurements (Log P, P(m) and %PPB) and in vivo brain percentage injected dose (%ID); and K(m) and specific binding in vivo (BP(ND)) were investigated. Log P values obtained using in silico packages and flask methods were compared with Log P values obtained using HPLC. The modelled associations with %ID were stronger for %PPB (r(2)=0.65) and P(m) (r(2)=0.77) than for Log P (r(2)=0.47) while 86% of BP(ND) variance was explained by K(m). Log P values were variable dependant on the methodology used. Log P should not be relied upon as a predictor of blood-brain barrier penetration during brain radiotracer discovery. HPLC measurements of permeability, %PPB and membrane interactions may be potentially useful in predicting in vivo performance and hence allow evaluation and ranking of compound libraries for the selection of lead radiotracer candidates at early stages of radiotracer discovery. Copyright © 2012 Elsevier Inc. All rights reserved.

Characterization of the spatial variability of channel morphology

USGS Publications Warehouse

Moody, J.A.; Troutman, B.M.

2002-01-01

The spatial variability of two fundamental morphological variables is investigated for rivers having a wide range of discharge (five orders of magnitude). The variables, water-surface width and average depth, were measured at 58 to 888 equally spaced cross-sections in channel links (river reaches between major tributaries). These measurements provide data to characterize the two-dimensional structure of a channel link which is the fundamental unit of a channel network. The morphological variables have nearly log-normal probability distributions. A general relation was determined which relates the means of the log-transformed variables to the logarithm of discharge similar to previously published downstream hydraulic geometry relations. The spatial variability of the variables is described by two properties: (1) the coefficient of variation which was nearly constant (0.13-0.42) over a wide range of discharge; and (2) the integral length scale in the downstream direction which was approximately equal to one to two mean channel widths. The joint probability distribution of the morphological variables in the downstream direction was modelled as a first-order, bivariate autoregressive process. This model accounted for up to 76 per cent of the total variance. The two-dimensional morphological variables can be scaled such that the channel width-depth process is independent of discharge. The scaling properties will be valuable to modellers of both basin and channel dynamics. Published in 2002 John Wiley and Sons, Ltd.

Chloride leaching and solvent extraction of cadmium, cobalt and nickel from spent nickel-cadmium, batteries using Cyanex 923 and 272

NASA Astrophysics Data System (ADS)

Reddy, B. Ramachandra; Priya, D. Neela

Studies are conducted on the leaching and solvent extraction separation of metals from chloride leach liquor of spent nickel-cadmium batteries with Cyanex 923 and 272 diluted in kerosene as the extractants. Dissolution of the metals increases with increase in acid concentration and time but decreases with the solids-to-liquid ratio. Complete dissolution of Cd, Co and Ni can be achieved with 1.5 M HCl at 85 °C for 8 h and a solids-to-liquid ratio of 4. Treatment of leach liquor for the separation of metals with Cyanex 923 shows that increase of extractant and chloride ion concentration increases the percentage extraction of cadmium. The plot of log[distribution coefficient] versus log[extractant]/[Cl -] is linear with a slope of 2, which indicates that the extraction follows a solvation mechanism with the extracted species as CdCl 2·2S (S, Cyanex 923). Moreover, Cyanex 923 enables a clear separation of Cd from Co and Ni. Extraction of cobalt with Cyanex 272 involves a cation-exchange mechanism with the formation of a 1:2 metal-to-ligand complex in the organic phase. Based on the distribution data, extractant concentration and equilibrium pH of the aqueous phase, a possible separation process is proposed for the recovery of cadmium, cobalt and nickel with >99% efficiency.

Microevolution in Perugia: isonymy 1890-1990.

PubMed

Rodríguez-Larralde, A; Formica, G; Scapoli, C; Beretta, M; Mamolini, E; Barrai, I

1993-01-01

The distribution of surnames in the population of the Comune of Perugia, as it existed in the memory banks of the Municipality Computer in autumn 1991, was studied by age and place of birth. Fisher's alpha and Karlin-McGregor's v were estimated in the total population, in persons born before 1901, and in persons born in the nine decades thereafter, ending with the period 1981-1991, for immigrants and for natives of Perugia, respectively. The wealth of surnames was significantly higher in immigrants than in natives of Perugia, as detected by alpha, v and by the log-log regression of the corresponding distributions. Among residents born in Perugia, Fisher's alpha shows a minimum value during 1921-1930, explained as a consequence of the First World War. The relationship between all possible combinations of cohorts born in the 10 different decades was studied through the Euclidean distance and through Lasker's coefficient of relationship, and a significant correlation between the former and time was revealed, both in immigrants and in natives of Perugia. When compared with the Province of Ferrara, Perugia was far richer in surnames, as measured by Fisher's alpha, for the total population and for each of the 10 decades analysed. Recent immigration, measured by Karlin-McGregor's v, was significantly higher in Perugia until the 1960s, equal in both Provinces during the 1970s, and higher in Ferrara during the 1980s.

Long-term longitudinal changes in baseline PSA distribution and estimated prevalence of prostate cancer in male Japanese participants of population-based PSA screening.

PubMed

Oki, Ryo; Ito, Kazuto; Suzuki, Rie; Fujizuka, Yuji; Arai, Seiji; Miyazawa, Yoshiyuki; Sekine, Yoshitaka; Koike, Hidekazu; Matsui, Hiroshi; Shibata, Yasuhiro; Suzuki, Kazuhiro

2018-04-26

Japan has experienced a drastic increase in the incidence of prostate cancer (PC). To assess changes in the risk for PC, we investigated baseline prostate specific antigen (PSA) levels in first-time screened men, across a 25-year period. In total, 72,654 men, aged 50-79, underwent first-time PSA screening in Gunma prefecture between 1992 and 2016. Changes in the distribution of PSA levels were investigated, including the percentage of men with a PSA above cut-off values and linear regression analyses comparing log 10 PSA with age. The 'ultimate incidence' of PC and clinically significant PC (CSPC) were estimated using the PC risk calculator. Changes in the age-standardized incidence rate (AIR) during this period were analyzed. The calculated coefficients of linear regression for age versus log 10 PSA fluctuated during the 25-year period, but no trend was observed. In addition, the percentage of men with a PSA above cut-off values varied in each 5-year period, with no specific trend. The 'risk calculator (RC)-based AIR' of PC and CSPC were stable between 1992 and 2016. Therefore, the baseline risk for developing PC has remained unchanged in the past 25 years, in Japan. The drastic increase in the incidence of PC, beginning around 2000, may be primarily due to increased PSA screening in the country. © 2018 UICC.

A Comparison Study of Summer Season Raindrop Size Distribution Between Palau and Taiwan, Two Islands in Western Pacific

NASA Astrophysics Data System (ADS)

Seela, Balaji Kumar; Janapati, Jayalakshmi; Lin, Pay-Liam; Reddy, K. Krishna; Shirooka, Ryuichi; Wang, Pao K.

2017-11-01

Raindrop size distribution (RSD) characteristics in summer season rainfall of two observational sites (Taiwan (24°58'N, 121°10'E) and Palau (7°20'N, 134°28'E)) in western Pacific are studied by using five years of impact type disdrometer data. In addition to disdrometer data, Tropical Rainfall Measuring Mission, Moderate Resolution Imaging Spectroradiometer, and ERA-Interim data sets are used to illustrate the dynamical and microphysical characteristics associated with summer season rainfall of Taiwan and Palau. Taiwan and Palau's raindrop spectra showed a significant difference, with a higher concentration of middle and large drops in Taiwan than Palau rainfall. RSD stratified on the basis of rain rate showed a higher mass-weighted mean diameter (Dm) and a lower normalized intercept parameter (log10Nw) in Taiwan than Palau rainfall. Precipitation classification into stratiform and convective regimes showed higher Dm values in Taiwan than Palau. Furthermore, for both the locations, the convective precipitation has a higher Dm value than stratiform precipitation. The radar reflectivity-rain rate relations (Z = A*Rb) of Taiwan and Palau showed a clear variation in the coefficient and a less variation in exponent values. Terrain-influenced clouds extended to higher altitudes over Taiwan resulted with higher Dm and lower log10Nw values as compared to Palau.

Rapid determination of octanol-water partition coefficient using vortex-assisted liquid-liquid microextraction.

PubMed

Román, Iván P; Mastromichali, Anna; Tyrovola, Konstantina; Canals, Antonio; Psillakis, Elefteria

2014-02-21

Vortex-assisted liquid-liquid microextraction (VALLME) coupled with high-performance liquid chromatography (HPLC) is proposed here for the rapid determination of octanol-water partitioning coefficients (Kow). VALLME uses vortex agitation, a mild emulsification procedure, to disperse microvolumes of octanol in the aqueous phase thus increasing the interfacial contact area and ensuring faster partitioning rates. With VALLME, 2min were enough to achieve equilibrium conditions between the octanolic and aqueous phases. Upon equilibration, separation was achieved using centrifugation and the octanolic microdrop was collected and analyzed in a HPLC system. Six model compounds with logKow values ranging between ∼0.5 and 3.5 were used during the present investigations. The proposed method produced logKow values that were consistent with previously published values and the recorded uncertainty was well within the acceptable log unit range. Overall, the key features of the proposed Kow determination procedure comprised speed, reliability, simplicity, low cost and minimal solvent consumption. Copyright © 2014 Elsevier B.V. All rights reserved.

Predicting equilibrium states with Reynolds stress closures in channel flow and homogeneous shear flow

NASA Technical Reports Server (NTRS)

Abid, R.; Speziale, C. G.

1993-01-01

Turbulent channel flow and homogeneous shear flow have served as basic building block flows for the testing and calibration of Reynolds stress models. A direct theoretical connection is made between homogeneous shear flow in equilibrium and the log-layer of fully-developed turbulent channel flow. It is shown that if a second-order closure model is calibrated to yield good equilibrium values for homogeneous shear flow it will also yield good results for the log-layer of channel flow provided that the Rotta coefficient is not too far removed from one. Most of the commonly used second-order closure models introduce an ad hoc wall reflection term in order to mask deficient predictions for the log-layer of channel flow that arise either from an inaccurate calibration of homogeneous shear flow or from the use of a Rotta coefficient that is too large. Illustrative model calculations are presented to demonstrate this point which has important implications for turbulence modeling.

Predicting equilibrium states with Reynolds stress closures in channel flow and homogeneous shear flow

NASA Technical Reports Server (NTRS)

Abid, R.; Speziale, C. G.

1992-01-01

Turbulent channel flow and homogeneous shear flow have served as basic building block flows for the testing and calibration of Reynolds stress models. A direct theoretical connection is made between homogeneous shear flow in equilibrium and the log-layer of fully-developed turbulent channel flow. It is shown that if a second-order closure model is calibrated to yield good equilibrium values for homogeneous shear flow it will also yield good results for the log-layer of channel flow provided that the Rotta coefficient is not too far removed from one. Most of the commonly used second-order closure models introduce an ad hoc wall reflection term in order to mask deficient predictions for the log-layer of channel flow that arise either from an inaccurate calibration of homogeneous shear flow or from the use of a Rotta coefficient that is too large. Illustrative model calculations are presented to demonstrate this point which has important implications for turbulence modeling.

Distribution Functions of Sizes and Fluxes Determined from Supra-Arcade Downflows

NASA Technical Reports Server (NTRS)

McKenzie, D.; Savage, S.

2011-01-01

The frequency distributions of sizes and fluxes of supra-arcade downflows (SADs) provide information about the process of their creation. For example, a fractal creation process may be expected to yield a power-law distribution of sizes and/or fluxes. We examine 120 cross-sectional areas and magnetic flux estimates found by Savage & McKenzie for SADs, and find that (1) the areas are consistent with a log-normal distribution and (2) the fluxes are consistent with both a log-normal and an exponential distribution. Neither set of measurements is compatible with a power-law distribution nor a normal distribution. As a demonstration of the applicability of these findings to improved understanding of reconnection, we consider a simple SAD growth scenario with minimal assumptions, capable of producing a log-normal distribution.

A new multivariate zero-adjusted Poisson model with applications to biomedicine.

PubMed

Liu, Yin; Tian, Guo-Liang; Tang, Man-Lai; Yuen, Kam Chuen

2018-05-25

Recently, although advances were made on modeling multivariate count data, existing models really has several limitations: (i) The multivariate Poisson log-normal model (Aitchison and Ho, ) cannot be used to fit multivariate count data with excess zero-vectors; (ii) The multivariate zero-inflated Poisson (ZIP) distribution (Li et al., 1999) cannot be used to model zero-truncated/deflated count data and it is difficult to apply to high-dimensional cases; (iii) The Type I multivariate zero-adjusted Poisson (ZAP) distribution (Tian et al., 2017) could only model multivariate count data with a special correlation structure for random components that are all positive or negative. In this paper, we first introduce a new multivariate ZAP distribution, based on a multivariate Poisson distribution, which allows the correlations between components with a more flexible dependency structure, that is some of the correlation coefficients could be positive while others could be negative. We then develop its important distributional properties, and provide efficient statistical inference methods for multivariate ZAP model with or without covariates. Two real data examples in biomedicine are used to illustrate the proposed methods. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Theoretical gravity and limb-darkening coefficients for the MOST satellite photometric system

NASA Astrophysics Data System (ADS)

Claret, A.; Dragomir, D.; Matthews, J. M.

2014-07-01

Aims: We present new calculations of limb and gravity-darkening coefficients to be used as input in many fields of stellar physics such as synthetic light curves of double-lined eclipsing binaries and planetary transits, studies of stellar diameters or line profiles in rotating stars. Methods: We compute the limb-darkening coefficients specifically for the photometric system of the satellite MOST (Microvariability and Oscillations in STars). All computations were performed by adopting the least-square method, but for completeness we also performed calculations for the linear and bi-parametric approaches by adopting the flux conservation method. The passband gravity-darkening coefficients y(λ) were computed by adopting a more general differential equation, which also takes the effects of convection into account. Results: We used two stellar atmosphere models: ATLAS (plane-parallel) and PHOENIX (spherical and quasi-spherical). We adopted six laws to describe the specific intensity distribution: linear, quadratic, square root, logarithmic, exponential, and a more general one with four terms. The covered ranges of Teff, log g, metallicities, and microturbulent velocities are (1500-50 000 K, 0-5.5, -5.0-+1.0, 0-8 km s-1), respectively. Tables 2-23 are only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (ftp://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/567/A3

Estimation of bioavailability of metals from drilling mud barite.

PubMed

Neff, Jerry M

2008-04-01

Drilling mud and associated drill cuttings are the largest volume wastes associated with drilling of oil and gas wells and often are discharged to the ocean from offshore drilling platforms. Barite (BaSO4) often is added as a weighting agent to drilling muds to counteract pressure in the geologic formations being drilled, preventing a blowout. Some commercial drilling mud barites contain elevated (compared to marine sediments) concentrations of several metals. The metals, if bioavailable, may harm the local marine ecosystem. The bioavailable fraction of metals is the fraction that dissolves from the nearly insoluble, solid barite into seawater or sediment porewater. Barite-seawater and barite-porewater distribution coefficients (Kd) were calculated for determining the predicted environmental concentration (PEC; the bioavailable fraction) of metals from drilling mud barite in the water column and sediments, respectively. Values for Kdbarite-seawater and Kdbarite-porewater were calculated for barium, cadmium, chromium, copper, mercury, lead, and zinc in different grades of barite. Log Kdbarite-seawater values were higher (solubility was lower) for metals in the produced water plume than log Kdbarite-porewater values for metals in sediments. The most soluble metals were cadmium and zinc and the least soluble were mercury and copper. Log Kd values can be used with data on concentrations of metals in barite and of barite in the drilling mud-cuttings plume and in bottom sediments to calculate PECseawater and PECsediment.

Sorption of Cationic Surfactants to Artificial Cell Membranes: Comparing Phospholipid Bilayers with Monolayer Coatings and Molecular Simulations.

PubMed

Timmer, Niels; Droge, Steven T J

2017-03-07

This study reports the distribution coefficient between phospholipid bilayer membranes and phosphate buffered saline (PBS) medium (D MW,PBS ) for 19 cationic surfactants. The method used a sorbent dilution series with solid supported lipid membranes (SSLMs). The existing SSLM protocol, applying a 96 well plate setup, was adapted to use 1.5 mL glass autosampler vials instead, which facilitated sampling and circumvented several confounding loss processes for some of the cationic surfactants. About 1% of the phospholipids were found to be detached from the SSLM beads, resulting in nonlinear sorption isotherms for compounds with log D MW values above 4. Renewal of the medium resulted in linear sorption isotherms. D MW values determined at pH 5.4 demonstrated that cationic surfactant species account for the observed D MW,PBS . Log D MW,PBS values above 5.5 are only experimentally feasible with lower LC-MS/MS detection limits and/or concentrated extracts of the aqueous samples. Based on the number of carbon atoms, dialkylamines showed a considerably lower sorption affinity than linear alkylamine analogues. These SSLM results closely overlapped with measurements on a chromatographic tool based on immobilized artificial membranes (IAM-HPLC) and with quantum-chemistry based calculations with COSMOmic. The SSLM data suggest that IAM-HPLC underestimates the D MW of ionized primary and secondary alkylamines by 0.8 and 0.5 log units, respectively.

Stochastic Growth Theory of Spatially-Averaged Distributions of Langmuir Fields in Earth's Foreshock

NASA Technical Reports Server (NTRS)

Boshuizen, Christopher R.; Cairns, Iver H.; Robinson, P. A.

2001-01-01

Langmuir-like waves in the foreshock of Earth are characteristically bursty and irregular, and are the subject of a number of recent studies. Averaged over the foreshock, it is observed that the probability distribution is power-law P(bar)(log E) in the wave field E with the bar denoting this averaging over position, In this paper it is shown that stochastic growth theory (SGT) can explain a power-law spatially-averaged distributions P(bar)(log E), when the observed power-law variations of the mean and standard deviation of log E with position are combined with the log normal statistics predicted by SGT at each location.

Copper solubility in a basaltic melt and sulfide liquid/silicate melt partition coefficients of Cu and Fe

NASA Astrophysics Data System (ADS)

Ripley, Edward M.; Brophy, James G.; Li, Chusi

2002-09-01

The solubility of copper in a sulfur-saturated basaltic melt has been determined at 1245°C as a function of fO 2 and fS 2. Copper solubilities at log fO 2 values between -8 and -11 fall into two distinct populations as a function of fS 2. At log fS 2 values < -1.65, sulfide liquid that coexists with the basaltic glass quenches to sulfur-poor bornite solid solution. At log fS 2 values in excess of -1.65, the sulfide liquid quenches to a complex intergrowth of sulfur-rich bornite and intermediate solid solution. Copper solubilities in the low-fS 2 population range from 594 to 1550 ppm, whereas those in the high-fS 2 population range from 80 to 768 ppm. Sulfide liquid/silicate liquid partition coefficients (D) for Cu and Fe range from 480 to 1303 and 0.7 to 13.6, respectively. Metal-sulfur complexing in the silicate liquid is shown to be insignificant relative to metal-oxide complexing for Fe but permissible for Cu at high fS 2 values. On log D Fe (sulfide-silicate) and log D Cu (sulfide-silicate) vs. 1/2 (log fS 2 - log fO 2) diagrams, both fS 2 populations show distinct but parallel trends. The observation of two D values for any fS 2/fO 2 ratio indicates nonideal mixing of species involved in the exchange reaction. The two distinct trends observed for both Cu and Fe are thought to be due to variations in activity coefficient ratios (e.g., γ FeO/γ FeS and γ CuO 0.5/γ CuS 0.5). Results of the experiments suggest that accurate assessments of fS 2/fO 2 ratios are required for the successful numerical modeling of processes such as the partial melting of sulfide-bearing mantle and the crystallization of sulfide-bearing magmas, as well as the interpretation of sulfide mineralogical zoning. In addition, the experiments provide evidence for oxide or oxy-sulfide complexing for Cu in silicate magmas and suggest that the introduction of externally derived sulfur to mafic magma may be an important process for the formation of Cu-rich disseminated magmatic sulfide ore deposits.

Butt-log grade distributions for five Appalachian hardwood species

Treesearch

John R. Myers; Gary W. Miller; Harry V., Jr. Wiant; Joseph E. Barnard; Joseph E. Barnard

1986-01-01

Tree quality is an important factor in determining the market value of hardwood timber stands, but many forest inventories do not include estimates of tree quality. Butt-log grade distributions were developed for northern red oak, black oak, white oak, chestnut oak, and yellow-poplar using USDA Forest Service log grades on more than 4,700 trees in West Virginia. Butt-...

A new macroseismic intensity prediction equation and magnitude estimates of the 1811-1812 New Madrid and 1886 Charleston, South Carolina, earthquakes

NASA Astrophysics Data System (ADS)

Boyd, O. S.; Cramer, C. H.

2013-12-01

We develop an intensity prediction equation (IPE) for the Central and Eastern United States, explore differences between modified Mercalli intensities (MMI) and community internet intensities (CII) and the propensity for reporting, and estimate the moment magnitudes of the 1811-1812 New Madrid, MO, and 1886 Charleston, SC, earthquakes. We constrain the study with North American census data, the National Oceanic and Atmospheric Administration MMI dataset (responses between 1924 and 1985), and the USGS ';Did You Feel It?' CII dataset (responses between June, 2000 and August, 2012). The combined intensity dataset has more than 500,000 felt reports for 517 earthquakes with magnitudes between 2.5 and 7.2. The IPE has the basic form, MMI=c1+c2M+c3exp(λ)+c4λ. where M is moment magnitude and λ is mean log hypocentral distance. Previous IPEs use a limited dataset of MMI, do not differentiate between MMI and CII data in the CEUS, nor account for spatial variations in population. These factors can have an impact at all magnitudes, especially the last factor at large magnitudes and small intensities where the population drops to zero in the Atlantic Ocean and Gulf of Mexico. We assume that the number of reports of a given intensity have hypocentral distances that are log-normally distributed, the distribution of which is modulated by population and the propensity for individuals to report their experience. We do not account for variations in stress drop, regional variations in Q, or distance-dependent geometrical spreading. We simulate the distribution of reports of a given intensity accounting for population and use a grid search method to solve for the fraction of population to report the intensity, the standard deviation of the log-normal distribution and the mean log hypocentral distance, which appears in the above equation. We find that lower intensities, both CII and MMI, are less likely to be reported than greater intensities. Further, there are strong spatial variations in the level of CII reporting. For example, large metropolitan areas appear to have a lower level of reporting relative to rural areas. In general, we find that intensities decrease with increasing distance and decreasing magnitude, as expected. Coefficients for the IPE are c1=1.98×0.13 c2=1.76×0.02 c3=-0.0027×0.0004, and c4=-1.26×0.03. We find significant differences in mean log hypocentral distance between MMI- and CII-based reporting, particularly at smaller mean log distance and higher intensity. Values of mean log distance for CII at high intensity tend to be smaller than for MMI at the same value of intensity. The new IPE leads to magnitude estimates for the 1811-1812 New Madrid earthquakes that are within the broad range of those determined previously. Using three MMI datasets for the New Madrid mainshocks, the new relation results in estimates for the moment magnitudes of the December 16th, 1811, January 23rd, 1812, and February 7th, 1812 mainshocks and December 16th dawn aftershock of 7.1¬¬-7.4, 7.2, 7.5-7.7, and 6.7-7.2, respectively, with a magnitude uncertainty of about ×0.4 units. We estimate a magnitude of 7.0×0.3 for the 1886 Charleston, SC earthquake.

The modelling of carbon-based supercapacitors: Distributions of time constants and Pascal Equivalent Circuits

NASA Astrophysics Data System (ADS)

Fletcher, Stephen; Kirkpatrick, Iain; Dring, Roderick; Puttock, Robert; Thring, Rob; Howroyd, Simon

2017-03-01

Supercapacitors are an emerging technology with applications in pulse power, motive power, and energy storage. However, their carbon electrodes show a variety of non-ideal behaviours that have so far eluded explanation. These include Voltage Decay after charging, Voltage Rebound after discharging, and Dispersed Kinetics at long times. In the present work, we establish that a vertical ladder network of RC components can reproduce all these puzzling phenomena. Both software and hardware realizations of the network are described. In general, porous carbon electrodes contain random distributions of resistance R and capacitance C, with a wider spread of log R values than log C values. To understand what this implies, a simplified model is developed in which log R is treated as a Gaussian random variable while log C is treated as a constant. From this model, a new family of equivalent circuits is developed in which the continuous distribution of log R values is replaced by a discrete set of log R values drawn from a geometric series. We call these Pascal Equivalent Circuits. Their behaviour is shown to resemble closely that of real supercapacitors. The results confirm that distributions of RC time constants dominate the behaviour of real supercapacitors.

LOG-NORMAL DISTRIBUTION OF COSMIC VOIDS IN SIMULATIONS AND MOCKS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Russell, E.; Pycke, J.-R., E-mail: er111@nyu.edu, E-mail: jrp15@nyu.edu

2017-01-20

Following up on previous studies, we complete here a full analysis of the void size distributions of the Cosmic Void Catalog based on three different simulation and mock catalogs: dark matter (DM), haloes, and galaxies. Based on this analysis, we attempt to answer two questions: Is a three-parameter log-normal distribution a good candidate to satisfy the void size distributions obtained from different types of environments? Is there a direct relation between the shape parameters of the void size distribution and the environmental effects? In an attempt to answer these questions, we find here that all void size distributions of thesemore » data samples satisfy the three-parameter log-normal distribution whether the environment is dominated by DM, haloes, or galaxies. In addition, the shape parameters of the three-parameter log-normal void size distribution seem highly affected by environment, particularly existing substructures. Therefore, we show two quantitative relations given by linear equations between the skewness and the maximum tree depth, and between the variance of the void size distribution and the maximum tree depth, directly from the simulated data. In addition to this, we find that the percentage of voids with nonzero central density in the data sets has a critical importance. If the number of voids with nonzero central density reaches ≥3.84% in a simulation/mock sample, then a second population is observed in the void size distributions. This second population emerges as a second peak in the log-normal void size distribution at larger radius.« less

WE-H-207A-03: The Universality of the Lognormal Behavior of [F-18]FLT PET SUV Measurements

DOE Office of Scientific and Technical Information (OSTI.GOV)

Scarpelli, M; Eickhoff, J; Perlman, S

Purpose: Log transforming [F-18]FDG PET standardized uptake values (SUVs) has been shown to lead to normal SUV distributions, which allows utilization of powerful parametric statistical models. This study identified the optimal transformation leading to normally distributed [F-18]FLT PET SUVs from solid tumors and offers an example of how normal distributions permits analysis of non-independent/correlated measurements. Methods: Forty patients with various metastatic diseases underwent up to six FLT PET/CT scans during treatment. Tumors were identified by nuclear medicine physician and manually segmented. Average uptake was extracted for each patient giving a global SUVmean (gSUVmean) for each scan. The Shapiro-Wilk test wasmore » used to test distribution normality. One parameter Box-Cox transformations were applied to each of the six gSUVmean distributions and the optimal transformation was found by selecting the parameter that maximized the Shapiro-Wilk test statistic. The relationship between gSUVmean and a serum biomarker (VEGF) collected at imaging timepoints was determined using a linear mixed effects model (LMEM), which accounted for correlated/non-independent measurements from the same individual. Results: Untransformed gSUVmean distributions were found to be significantly non-normal (p<0.05). The optimal transformation parameter had a value of 0.3 (95%CI: −0.4 to 1.6). Given the optimal parameter was close to zero (which corresponds to log transformation), the data were subsequently log transformed. All log transformed gSUVmean distributions were normally distributed (p>0.10 for all timepoints). Log transformed data were incorporated into the LMEM. VEGF serum levels significantly correlated with gSUVmean (p<0.001), revealing log-linear relationship between SUVs and underlying biology. Conclusion: Failure to account for correlated/non-independent measurements can lead to invalid conclusions and motivated transformation to normally distributed SUVs. The log transformation was found to be close to optimal and sufficient for obtaining normally distributed FLT PET SUVs. These transformations allow utilization of powerful LMEMs when analyzing quantitative imaging metrics.« less

SU-E-T-142: Automatic Linac Log File: Analysis and Reporting

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gainey, M; Rothe, T

Purpose: End to end QA for IMRT/VMAT is time consuming. Automated linac log file analysis and recalculation of daily recorded fluence, and hence dose, distribution bring this closer. Methods: Matlab (R2014b, Mathworks) software was written to read in and analyse IMRT/VMAT trajectory log files (TrueBeam 1.5, Varian Medical Systems) overnight, and are archived on a backed-up network drive (figure). A summary report (PDF) is sent by email to the duty linac physicist. A structured summary report (PDF) for each patient is automatically updated for embedding into the R&V system (Mosaiq 2.5, Elekta AG). The report contains cross-referenced hyperlinks to easemore » navigation between treatment fractions. Gamma analysis can be performed on planned (DICOM RTPlan) and treated (trajectory log) fluence distributions. Trajectory log files can be converted into RTPlan files for dose distribution calculation (Eclipse, AAA10.0.28, VMS). Results: All leaf positions are within +/−0.10mm: 57% within +/−0.01mm; 89% within 0.05mm. Mean leaf position deviation is 0.02mm. Gantry angle variations lie in the range −0.1 to 0.3 degrees, mean 0.04 degrees. Fluence verification shows excellent agreement between planned and treated fluence. Agreement between planned and treated dose distribution, the derived from log files, is very good. Conclusion: Automated log file analysis is a valuable tool for the busy physicist, enabling potential treated fluence distribution errors to be quickly identified. In the near future we will correlate trajectory log analysis with routine IMRT/VMAT QA analysis. This has the potential to reduce, but not eliminate, the QA workload.« less

Metal/Silicate Partitioning at High Pressures and Temperatures

NASA Technical Reports Server (NTRS)

Shofner, G.; Campbell, A.; Danielson, L.; Righter, K.; Rahman, Z.

2010-01-01

The behavior of siderophile elements during metal-silicate segregation, and their resulting distributions provide insight into core formation processes. Determination of partition coefficients allows the calculation of element distributions that can be compared to established values of element abundances in the silicate (mantle) and metallic (core) portions of the Earth. Moderately siderophile elements, including W, are particularly useful in constraining core formation conditions because they are sensitive to variations in T, P, oxygen fugacity (fO2), and silicate composition. To constrain the effect of pressure on W metal/silicate partitioning, we performed experiments at high pressures and temperatures using a multi anvil press (MAP) at NASA Johnson Space Center and laser-heated diamond anvil cells (LHDAC) at the University of Maryland. Starting materials consisted of natural peridotite mixed with Fe and W metals. Pressure conditions in the MAP experiments ranged from 10 to 16 GPa at 2400 K. Pressures in the LHDAC experiments ranged from 26 to 58 GPa, and peak temperatures ranged up to 5000 K. LHDAC experimental run products were sectioned by focused ion beam (FIB) at NASA JSC. Run products were analyzed by electron microprobe using wavelength dispersive spectroscopy. Liquid metal/liquid silicate partition coefficients for W were calculated from element abundances determined by microprobe analyses, and corrected to a common fO2 condition of IW-2 assuming +4 valence for W. Within analytical uncertainties, W partitioning shows a flat trend with increasing pressure from 10 to 16 GPa. At higher pressures, W becomes more siderophile, with an increase in partition coefficient of approximately 0.5 log units.

Physicochemical properties/descriptors governing the solubility and partitioning of chemicals in water-solvent-gas systems. Part 1. Partitioning between octanol and air.

PubMed

Raevsky, O A; Grigor'ev, V J; Raevskaja, O E; Schaper, K-J

2006-06-01

QSPR analyses of a data set containing experimental partition coefficients in the three systems octanol-water, water-gas, and octanol-gas for 98 chemicals have shown that it is possible to calculate any partition coefficient in the system 'gas phase/octanol/water' by three different approaches: (1) from experimental partition coefficients obtained in the corresponding two other subsystems. However, in many cases these data may not be available. Therefore, a solution may be approached (2), a traditional QSPR analysis based on e.g. HYBOT descriptors (hydrogen bond acceptor and donor factors, SigmaCa and SigmaCd, together with polarisability alpha, a steric bulk effect descriptor) and supplemented with substructural indicator variables. (3) A very promising approach which is a combination of the similarity concept and QSPR based on HYBOT descriptors. In this approach observed partition coefficients of structurally nearest neighbours of a compound-of-interest are used. In addition, contributions arising from differences in alpha, SigmaCa, and SigmaCd values between the compound-of-interest and its nearest neighbour(s), respectively, are considered. In this investigation highly significant relationships were obtained by approaches (1) and (3) for the octanol/gas phase partition coefficient (log Log).

A review of statistical estimators for risk-adjusted length of stay: analysis of the Australian and new Zealand Intensive Care Adult Patient Data-Base, 2008-2009.

PubMed

Moran, John L; Solomon, Patricia J

2012-05-16

For the analysis of length-of-stay (LOS) data, which is characteristically right-skewed, a number of statistical estimators have been proposed as alternatives to the traditional ordinary least squares (OLS) regression with log dependent variable. Using a cohort of patients identified in the Australian and New Zealand Intensive Care Society Adult Patient Database, 2008-2009, 12 different methods were used for estimation of intensive care (ICU) length of stay. These encompassed risk-adjusted regression analysis of firstly: log LOS using OLS, linear mixed model [LMM], treatment effects, skew-normal and skew-t models; and secondly: unmodified (raw) LOS via OLS, generalised linear models [GLMs] with log-link and 4 different distributions [Poisson, gamma, negative binomial and inverse-Gaussian], extended estimating equations [EEE] and a finite mixture model including a gamma distribution. A fixed covariate list and ICU-site clustering with robust variance were utilised for model fitting with split-sample determination (80%) and validation (20%) data sets, and model simulation was undertaken to establish over-fitting (Copas test). Indices of model specification using Bayesian information criterion [BIC: lower values preferred] and residual analysis as well as predictive performance (R2, concordance correlation coefficient (CCC), mean absolute error [MAE]) were established for each estimator. The data-set consisted of 111663 patients from 131 ICUs; with mean(SD) age 60.6(18.8) years, 43.0% were female, 40.7% were mechanically ventilated and ICU mortality was 7.8%. ICU length-of-stay was 3.4(5.1) (median 1.8, range (0.17-60)) days and demonstrated marked kurtosis and right skew (29.4 and 4.4 respectively). BIC showed considerable spread, from a maximum of 509801 (OLS-raw scale) to a minimum of 210286 (LMM). R2 ranged from 0.22 (LMM) to 0.17 and the CCC from 0.334 (LMM) to 0.149, with MAE 2.2-2.4. Superior residual behaviour was established for the log-scale estimators. There was a general tendency for over-prediction (negative residuals) and for over-fitting, the exception being the GLM negative binomial estimator. The mean-variance function was best approximated by a quadratic function, consistent with log-scale estimation; the link function was estimated (EEE) as 0.152(0.019, 0.285), consistent with a fractional-root function. For ICU length of stay, log-scale estimation, in particular the LMM, appeared to be the most consistently performing estimator(s). Neither the GLM variants nor the skew-regression estimators dominated.

Buckminsterfullerene's (C60) octanol-water partition coefficient (Kow) and aqueous solubility.

PubMed

Jafvert, Chad T; Kulkarni, Pradnya P

2008-08-15

To assess the risk and fate of fullerene C60 in the environment, its water solubility and partition coefficients in various systems are useful. In this study, the log Kow of C60 was measured to be 6.67, and the toluene-water partition coefficient was measured at log Ktw = 8.44. From these values and the respective solubilities of C60 in water-saturated octanol and water-saturated toluene, C60's aqueous solubility was calculated at 7.96 ng/L(1.11 x 10(-11) M) for the organic solvent-saturated aqueous phase. Additionally, the solubility of C60 was measured in mixtures of ethanol-water and tetrahydrofuran-water and modeled with Wohl's equation to confirm the accuracy of the calculated solubility value. Results of a generator column experiment strongly support the hypothesis that clusters form at aqueous concentrations below or near this calculated solubility. The Kow value is compared to those of other hydrophobic organic compounds, and bioconcentration factors for C60 were estimated on the basis of Kow.

Permutational distribution of the log-rank statistic under random censorship with applications to carcinogenicity assays.

PubMed

Heimann, G; Neuhaus, G

1998-03-01

In the random censorship model, the log-rank test is often used for comparing a control group with different dose groups. If the number of tumors is small, so-called exact methods are often applied for computing critical values from a permutational distribution. Two of these exact methods are discussed and shown to be incorrect. The correct permutational distribution is derived and studied with respect to its behavior under unequal censoring in the light of recent results proving that the permutational version and the unconditional version of the log-rank test are asymptotically equivalent even under unequal censoring. The log-rank test is studied by simulations of a realistic scenario from a bioassay with small numbers of tumors.

Tissue distribution of co-planar and non-planar tetra- and hexa-chlorobiphenyl isomers in guinea pigs after oral ingestion

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jan, J.; Logar, B.; Jan, J.

1996-03-01

Food ingestion is the most important route for the uptake of lipophilic organochlorine contaminants. Uptake and transfer of the contaminants from the digestive tract to target organs can be used for risk evaluation. The bioconcentration and migration of polychlorobiphenyls (PCBs) is highly structure - dependent. Bioconcentration is correlated with lipophilicity on the basis of the n-octanol/water partition coefficient in its logarithmic form - logKow. However, some factors e.g. diffusion through cell membranes, accumulation in specific organs and tissues, uptake and deputation kinetics and metabolism can also influence the bioconcentration. Individual PCB compounds of commercial PCB preparation are taken up bymore » organisms to markedly different extents. Until now little is known about the distribution of non-planar and co-planar PCBs in different tissues. Co-planar PCBs have dioxin - like toxicity. This study examines differences in the bioconcentration of two pairs of tetra and hexa chlorobiphenyls from the digestive tract and their distribution in different tissues of guinea pigs.« less

Partitioning of total mercury and methylmercury to the colloidal phase in freshwaters.

PubMed

Babiarz, C L; Hurley, J P; Hoffmann, S R; Andren, A W; Shafer, M M; Armstrong, D E

2001-12-15

Using tangential flow ultrafiltration, total mercury (HgT) and methylmercury (MeHg) concentrations in the colloidal phase (0.4 microm-10 kDa) were determined for 15 freshwaters located in the upper Midwest (Minnesota, Michigan, and Wisconsin) and the Southern United States (Georgia and Florida). Unfiltered concentrations were typical of those reported for freshwater and ranged from 0.9 to 27.1 ng L(-1) HgT and from 0.08 to 0.86 ng L(-1) MeHg. For some rivers, HgT and MeHg in the colloidal phase comprised up to 72% of the respective unfiltered concentration. On average, however, HgT and MeHg concentrations were evenly distributed between the particulate (>0.4 microm), colloidal, and dissolved (<10 kDa) phases. The pool of Hg in the colloidal phase decreased with increasing specific conductance. Results from experiments on freshwaters with artificially elevated specific conductance suggest that HgT and MeHg may partition to different subfractions of colloidal material. The colloidal-phase HgT correlation with filtered organic carbon (OC(F)) was generally poor (r2 < 0.14; p > 0.07), but the regression of MeHg with OC(F) was strong, especially in the upper Midwest (r2 = 0.78; p < 0.01). On a mass basis, colloidal-phase Hg concentrations were similar to those of unimpacted sediments in the Midwest. Mercury to carbon ratios averaged 352 pg of HgT/mg of C and 25 pg of MeHg/mg of C and were not correlated to ionic strength. The log of the partition coefficient (log K(D)) for HgT and MeHg ranged from 3.7 to 6.4 and was typical of freshwater values determined using a 0.4 microm cutoff between the particulate phase and the dissolved phase. Log K(D) calculated using the <10 kDa fraction as "dissolved" ranged from 4.3 to 6.6 and had a smaller standard deviation about the mean. In addition, our data support the "particle concentration effect" (PCE) hypothesis that the association of Hg with colloids in the filter-passing fraction can lower the observed log K(D). The similarity between colloidal and particulate-phase partition coefficients suggests that colloidal mass and not preferential colloidal partitioning drives the PCE.

Biotransformation model of neutral and weakly polar organic compounds in fish incorporating internal partitioning.

PubMed

Kuo, Dave T F; Di Toro, Dominic M

2013-08-01

A model for whole-body in vivo biotransformation of neutral and weakly polar organic chemicals in fish is presented. It considers internal chemical partitioning and uses Abraham solvation parameters as reactivity descriptors. It assumes that only chemicals freely dissolved in the body fluid may bind with enzymes and subsequently undergo biotransformation reactions. Consequently, the whole-body biotransformation rate of a chemical is retarded by the extent of its distribution in different biological compartments. Using a randomly generated training set (n = 64), the biotransformation model is found to be: log (HLφfish ) = 2.2 (±0.3)B - 2.1 (±0.2)V - 0.6 (±0.3) (root mean square error of prediction [RMSE] = 0.71), where HL is the whole-body biotransformation half-life in days, φfish is the freely dissolved fraction in body fluid, and B and V are the chemical's H-bond acceptance capacity and molecular volume. Abraham-type linear free energy equations were also developed for lipid-water (Klipidw ) and protein-water (Kprotw ) partition coefficients needed for the computation of φfish from independent determinations. These were found to be 1) log Klipidw  = 0.77E - 1.10S - 0.47A - 3.52B + 3.37V + 0.84 (in Lwat /kglipid ; n = 248, RMSE = 0.57) and 2) log Kprotw  = 0.74E - 0.37S - 0.13A - 1.37B + 1.06V - 0.88 (in Lwat /kgprot ; n = 69, RMSE = 0.38), where E, S, and A quantify dispersive/polarization, dipolar, and H-bond-donating interactions, respectively. The biotransformation model performs well in the validation of HL (n = 424, RMSE = 0.71). The predicted rate constants do not exceed the transport limit due to circulatory flow. Furthermore, the model adequately captures variation in biotransformation rate between chemicals with varying log octanol-water partitioning coefficient, B, and V and exhibits high degree of independence from the choice of training chemicals. The present study suggests a new framework for modeling chemical reactivity in biological systems. Copyright © 2013 SETAC.

The integration of elastic wave properties and machine learning for the distribution of petrophysical properties in reservoir modeling

NASA Astrophysics Data System (ADS)

Ratnam, T. C.; Ghosh, D. P.; Negash, B. M.

2018-05-01

Conventional reservoir modeling employs variograms to predict the spatial distribution of petrophysical properties. This study aims to improve property distribution by incorporating elastic wave properties. In this study, elastic wave properties obtained from seismic inversion are used as input for an artificial neural network to predict neutron porosity in between well locations. The method employed in this study is supervised learning based on available well logs. This method converts every seismic trace into a pseudo-well log, hence reducing the uncertainty between well locations. By incorporating the seismic response, the reliance on geostatistical methods such as variograms for the distribution of petrophysical properties is reduced drastically. The results of the artificial neural network show good correlation with the neutron porosity log which gives confidence for spatial prediction in areas where well logs are not available.

Extravascular transport of drugs in tumor tissue: effect of lipophilicity on diffusion of tirapazamine analogues in multicellular layer cultures.

PubMed

Pruijn, Frederik B; Sturman, Joanna R; Liyanage, H D Sarath; Hicks, Kevin O; Hay, Michael P; Wilson, William R

2005-02-24

The extravascular diffusion of antitumor agents is a key determinant of their therapeutic activity, but the relationships between physicochemical properties of drugs and their extravascular transport are poorly understood. It is well-known that drug lipophilicity plays an important role in transport across biological membranes, but the net effect of lipophilicity on transport through multiple layers of tumor cells is less clear. This study examines the influence of lipophilicity (measured as the octanol-water partition coefficient P) on the extravascular transport properties of the hypoxic cytotoxin tirapazamine (TPZ, 1) and a series of 13 neutral analogues, using multicellular layers (MCLs) of HT29 human colon carcinoma cells as an in vitro model for the extravascular compartment of tumors. Flux of drugs across MCLs was determined using diffusion chambers, with the concentration-time profile on both sides of the MCL measured by HPLC. Diffusion coefficients in the MCLs (D(MCL)) were inversely proportional to M(r)(0.5) (M(r), relative molecular weight), although this was a minor contributor to differences between compounds over the narrow M(r) range investigated. Differences in lipophilicity had a larger effect, with a sigmoidal dependence of D(MCL) on log P. Correcting for M(r) differences, lipophilic compounds (log P > 1.5) had ca. 15-fold higher D(MCL) than hydrophilic compounds (log P < -1). Using a pharmacokinetic/pharmacodynamic (PK/PD) model in which diffusion in the extravascular compartment of tumors is considered explicitly, we demonstrated that hypoxic cell kill is very sensitive to changes in extravascular diffusion coefficient of TPZ analogues within this range. This study shows that simple monosubstitution of TPZ can alter log P enough to markedly improve extravascular transport and activity against target cells, especially if rates of metabolic activation are also optimized.

Partitioning of fluorotelomer alcohols to octanol and different sources of dissolved organic carbon.

PubMed

Carmosini, Nadia; Lee, Linda S

2008-09-01

Interest in the environmental fate of fluorotelomer alcohols (FTOHs) has spurred efforts to understand their equilibrium partitioning behavior. Experimentally determined partition coefficients for FTOHs between soil/water and air/water have been reported, but direct measurements of partition coefficients for dissolved organic carbon (DOC)/water (K(doc)) and octanol/ water(K(ow)) have been lacking. Here we measured the partitioning of 8:2 and 6:2 FTOH between one or more types of DOC and water using enhanced solubility or dialysis bag techniques, and also quantified K(ow) values for 4:2 to 8:2 FTOH using a batch equilibration method. The range in measured log K(doc) values for 8:2 FTOH using the enhanced solubility technique with DOC derived from two soils, two biosolids, and three reference humic acids is 2.00-3.97 with the lowest values obtained for the biosolids and an average across all other DOC sources (biosolid DOC excluded) of 3.54 +/- 0.29. For 6:2 FTOH and Aldrich humic acid, a log K(doc) value of 1.96 +/- 0.45 was measured using the dialysis technique. These average values are approximately 1 to 2 log units lower than previously indirectly estimated K(doc) values. Overall, the affinity for DOC tends to be slightly lower than that for particulate soil organic carbon. Measured log K(ow) values for 4:2 (3.30 +/- 0.04), 6:2 (4.54 +/- 0.01), and 8:2 FTOH (5.58 +/- 0.06) were in good agreement with previously reported estimates. Using relationships between experimentally measured partition coefficients and C-atom chain length, we estimated K(doc) and K(ow) values for shorter and longer chain FTOHs, respectively, that we were unable to measure experimentally.

Apparent Transition in the Human Height Distribution Caused by Age-Dependent Variation during Puberty Period

NASA Astrophysics Data System (ADS)

Iwata, Takaki; Yamazaki, Yoshihiro; Kuninaka, Hiroto

2013-08-01

In this study, we examine the validity of the transition of the human height distribution from the log-normal distribution to the normal distribution during puberty, as suggested in an earlier study [Kuninaka et al.: J. Phys. Soc. Jpn. 78 (2009) 125001]. Our data analysis reveals that, in late puberty, the variation in height decreases as children grow. Thus, the classification of a height dataset by age at this stage leads us to analyze a mixture of distributions with larger means and smaller variations. This mixture distribution has a negative skewness and is consequently closer to the normal distribution than to the log-normal distribution. The opposite case occurs in early puberty and the mixture distribution is positively skewed, which resembles the log-normal distribution rather than the normal distribution. Thus, this scenario mimics the transition during puberty. Additionally, our scenario is realized through a numerical simulation based on a statistical model. The present study does not support the transition suggested by the earlier study.

Relation of short-range and long-range lithium ion dynamics in glass-ceramics: Insights from 7Li NMR field-cycling and field-gradient studies

NASA Astrophysics Data System (ADS)

Haaks, Michael; Martin, Steve W.; Vogel, Michael

2017-09-01

We use various 7Li NMR methods to investigate lithium ion dynamics in 70Li 2S-30 P 2S5 glass and glass-ceramic obtained from this glass after heat treatment. We employ 7Li spin-lattice relaxometry, including field-cycling measurements, and line-shape analysis to investigate short-range ion jumps as well as 7Li field-gradient approaches to characterize long-range ion diffusion. The results show that ceramization substantially enhances the lithium ion mobility on all length scales. For the 70Li 2S-30 P 2S5 glass-ceramic, no evidence is found that bimodal dynamics result from different ion mobilities in glassy and crystalline regions of this sample. Rather, 7Li field-cycling relaxometry shows that dynamic susceptibilities in broad frequency and temperature ranges can be described by thermally activated jumps governed by a Gaussian distribution of activation energies g (Ea) with temperature-independent mean value Em=0.43 eV and standard deviation σ =0.07 eV . Moreover, use of this distribution allows us to rationalize 7Li line-shape results for the local ion jumps. In addition, this information about short-range ion dynamics further explains 7Li field-gradient results for long-range ion diffusion. In particular, we quantitatively show that, consistent with our experimental results, the temperature dependence of the self-diffusion coefficient D is not described by the mean activation energy Em of the local ion jumps, but by a significantly smaller apparent value whenever the distribution of correlation times G (logτ ) of the jump motion derives from an invariant distribution of activation energies and, hence, continuously broadens upon cooling. This effect occurs because the harmonic mean, which determines the results of diffusivity or also conductivity studies, continuously separates from the peak position of G (logτ ) when the width of this distribution increases.

powerbox: Arbitrarily structured, arbitrary-dimension boxes and log-normal mocks

NASA Astrophysics Data System (ADS)

Murray, Steven G.

2018-05-01

powerbox creates density grids (or boxes) with an arbitrary two-point distribution (i.e. power spectrum). The software works in any number of dimensions, creates Gaussian or Log-Normal fields, and measures power spectra of output fields to ensure consistency. The primary motivation for creating the code was the simple creation of log-normal mock galaxy distributions, but the methodology can be used for other applications.

Reprographics Career Ladder AFSC 703X0.

DTIC Science & Technology

1988-02-01

paper by hand adjust stitchers pack printed materials manually wax drill bit ends VI. PRODUCTION CONTROL PERSONNEL CLUSTER (STG033, N=38). Comprising...work requests notify customer of completed work verify duplicating requests maintain job logs manually 16 Two jobs were identified within this...E146 MAINTAIN LOGS OF JOBS PROCESSED 47 E138 DISTRIBUTE COMPLETED PRODUCTS 47 N441 MAINTAIN JOB LOGS MANUALLY 43 E169 PROCESS INCOMING DISTRIBUTION 6.l

Reliability and relative validity of three physical activity questionnaires in Taizhou population of China: the Taizhou Longitudinal Study.

PubMed

Hu, B; Lin, L F; Zhuang, M Q; Yuan, Z Y; Li, S Y; Yang, Y J; Lu, M; Yu, S Z; Jin, L; Ye, W M; Wang, X F

2015-09-01

To examine the test-retest reliabilities and relative validities of the Chinese version of short International Physical Activity Questionnaire (IPAQ-S-C), the Global Physical Activity Questionnaire (GPAQ-C), and the Total Energy Expenditure Questionnaire (TEEQ-C) in a population-based prospective study, the Taizhou Longitudinal Study (TZLS). A longitudinal comparative study. A total of 205 participants (male: 38.54%) aged 30-70 years completed three questionnaires twice (day one and day nine) and physical activity log (PA-log) over seven consecutive days. The test-retest reliabilities were evaluated using intra-class correlation coefficients (ICCs) and the relative validities were estimated by comparing the data from physical activity questionnaires (PAQs) and PA-log. Good reliabilities were observed between the repeated PAQs. The ICCs ranged from 0.51 to 0.80 for IPAQ-C, 0.67 to 0.85 for GPAQ-C, and 0.74 to 0.94 for TEEQ-C, respectively. Energy expenditure of most PA domains estimated by the three PAQs correlated moderately with the results recorded by PA-log except the walking domain of IPAQ-S-C. The partial correlation coefficients between the PAQs and PA-log ranged from 0.44 to 0.58 for IPAQ-S-C, 0.26 to 0.52 for GPAQ-C, and 0.41 to 0.72 for TEEQ-C, respectively. Bland-Altman plots showed acceptable agreement between the three PAQs and PA-log. The three PAQs, especially TEEQ-C, were relatively reliable and valid for assessment of physical activity and could be used in TZLS. Copyright © 2015 The Royal Society for Public Health. Published by Elsevier Ltd. All rights reserved.

Binding affinity and decontamination of dermal decontamination gel to model chemical warfare agent simulants.

PubMed

Cao, Yachao; Elmahdy, Akram; Zhu, Hanjiang; Hui, Xiaoying; Maibach, Howard

2018-05-01

Six chemical warfare agent simulants (trimethyl phosphate, dimethyl adipate, 2-chloroethyl methyl sulfide, diethyl adipate, chloroethyl phenyl sulfide and diethyl sebacate) were studied in in vitro human skin to explore relationship between dermal penetration/absorption and the mechanisms of simulant partitioning between stratum corneum (SC) and water as well as between dermal decontamination gel (DDGel) and water. Both binding affinity to and decontamination of simulants using DDGel were studied. Partition coefficients of six simulants between SC and water (Log P SC/w ) and between DDGel and water (Log P DDGel/w ) were determined. Results showed that DDGel has a similar or higher binding affinity to each simulant compared to SC. The relationship between Log P octanol/water and Log P SC/w as well as between Log P octanol/water and Log P DDGel/w demonstrated that partition coefficient of simulants correlated to their lipophilicity or hydrophilicity. Decontamination efficiency results with DDGel for these simulants were consistent with binding affinity results. Amounts of percentage dose of chemicals in DDGel of trimethyl phosphate, dimethyl adipate, 2-chloroethyl methyl sulfide, diethyl adipate, chloroethyl phenyl sulfide and diethyl sebacate were determined to be 61.15, 85.67, 75.91, 53.53, 89.89 and 76.58, with corresponding amounts absorbed in skin of 0.96, 0.65, 1.68, 0.72, 0.57 and 1.38, respectively. In vitro skin decontamination experiments coupled with a dermal absorption study demonstrated that DDGel can efficiently remove chemicals from skin surface, back-extract from the SC, and significantly reduced chemical penetration into skin or systemic absorption for all six simulants tested. Therefore, DDGel offers a great potential as a NextGen skin Decon platform technology for both military and civilian use. Copyright © 2018 John Wiley & Sons, Ltd.

Rapid experimental measurements of physicochemical properties to inform models and testing.

PubMed

Nicolas, Chantel I; Mansouri, Kamel; Phillips, Katherine A; Grulke, Christopher M; Richard, Ann M; Williams, Antony J; Rabinowitz, James; Isaacs, Kristin K; Yau, Alice; Wambaugh, John F

2018-05-02

The structures and physicochemical properties of chemicals are important for determining their potential toxicological effects, toxicokinetics, and route(s) of exposure. These data are needed to prioritize the risk for thousands of environmental chemicals, but experimental values are often lacking. In an attempt to efficiently fill data gaps in physicochemical property information, we generated new data for 200 structurally diverse compounds, which were rigorously selected from the USEPA ToxCast chemical library, and whose structures are available within the Distributed Structure-Searchable Toxicity Database (DSSTox). This pilot study evaluated rapid experimental methods to determine five physicochemical properties, including the log of the octanol:water partition coefficient (known as log(K ow ) or logP), vapor pressure, water solubility, Henry's law constant, and the acid dissociation constant (pKa). For most compounds, experiments were successful for at least one property; log(K ow ) yielded the largest return (176 values). It was determined that 77 ToxPrint structural features were enriched in chemicals with at least one measurement failure, indicating which features may have played a role in rapid method failures. To gauge consistency with traditional measurement methods, the new measurements were compared with previous measurements (where available). Since quantitative structure-activity/property relationship (QSAR/QSPR) models are used to fill gaps in physicochemical property information, 5 suites of QSPRs were evaluated for their predictive ability and chemical coverage or applicability domain of new experimental measurements. The ability to have accurate measurements of these properties will facilitate better exposure predictions in two ways: 1) direct input of these experimental measurements into exposure models; and 2) construction of QSPRs with a wider applicability domain, as their predicted physicochemical values can be used to parameterize exposure models in the absence of experimental data. Published by Elsevier B.V.

Application of Statistical Thermodynamics To Predict the Adsorption Properties of Polypeptides in Reversed-Phase HPLC.

PubMed

Tarasova, Irina A; Goloborodko, Anton A; Perlova, Tatyana Y; Pridatchenko, Marina L; Gorshkov, Alexander V; Evreinov, Victor V; Ivanov, Alexander R; Gorshkov, Mikhail V

2015-07-07

The theory of critical chromatography for biomacromolecules (BioLCCC) describes polypeptide retention in reversed-phase HPLC using the basic principles of statistical thermodynamics. However, whether this theory correctly depicts a variety of empirical observations and laws introduced for peptide chromatography over the last decades remains to be determined. In this study, by comparing theoretical results with experimental data, we demonstrate that the BioLCCC: (1) fits the empirical dependence of the polypeptide retention on the amino acid sequence length with R(2) > 0.99 and allows in silico determination of the linear regression coefficients of the log-length correction in the additive model for arbitrary sequences and lengths and (2) predicts the distribution coefficients of polypeptides with an accuracy from 0.98 to 0.99 R(2). The latter enables direct calculation of the retention factors for given solvent compositions and modeling of the migration dynamics of polypeptides separated under isocratic or gradient conditions. The obtained results demonstrate that the suggested theory correctly relates the main aspects of polypeptide separation in reversed-phase HPLC.

Atomic Data and Spectral Line Intensities for Ni XXI

NASA Technical Reports Server (NTRS)

Bhatia, A. K.; Landi, E.; Fisher, Richard R. (Technical Monitor)

2001-01-01

Electron impact collision strengths, energy levels, oscillator strengths and spontaneous radiative decay rates are calculated for Ni XXI. The configurations used are 2s(sup 2)2p(sup 4), 2s2p(sup 5), 2p(sup 6), 2s(sup 2)2p(sup 3)3s, and 2s(sup 2)3p(sup 3)3d giving rise to 58 fine-structure levels in intermediate coupling. Collision strengths are calculated at five incident energies, 85, 170, 255, 340, and 425 Ry. Excitation rate coefficients are calculated by assuming a Maxwellian electron velocity distribution at an electron temperature of log T(sub e)(K)=6.9, corresponding to maximum abundance of Ni XXI. Using the excitation rate coefficients and the radiative transition rates, statistical equilibrium equations for level populations are solved at electron densities 10(exp 8)-10(exp 14) per cubic centimeter. Relative spectral line intensities are calculated. Proton excitation rates between the lowest three levels have been included in the statistical equilibrium equations. The predicted intensity ratios are compared with available observations.

New method for calculating a mathematical expression for streamflow recession

USGS Publications Warehouse

Rutledge, Albert T.

1991-01-01

An empirical method has been devised to calculate the master recession curve, which is a mathematical expression for streamflow recession during times of negligible direct runoff. The method is based on the assumption that the storage-delay factor, which is the time per log cycle of streamflow recession, varies linearly with the logarithm of streamflow. The resulting master recession curve can be nonlinear. The method can be executed by a computer program that reads a data file of daily mean streamflow, then allows the user to select several near-linear segments of streamflow recession. The storage-delay factor for each segment is one of the coefficients of the equation that results from linear least-squares regression. Using results for each recession segment, a mathematical expression of the storage-delay factor as a function of the log of streamflow is determined by linear least-squares regression. The master recession curve, which is a second-order polynomial expression for time as a function of log of streamflow, is then derived using the coefficients of this function.

Determination and prediction of octanol-air partition coefficients of hydroxylated and methoxylated polybrominated diphenyl ethers.

PubMed

Zhao, Hongxia; Xie, Qing; Tan, Feng; Chen, Jingwen; Quan, Xie; Qu, Baocheng; Zhang, Xin; Li, Xiaona

2010-07-01

The octanol-air partition coefficient (K(OA)) of 19 hydroxylated polybrominated diphenyl ethers (OH-PBDEs) and 10 methoxylated polybrominated diphenyl ethers (MeO-PBDEs) were measured as a function of temperature using a gas chromatographic retention time technique. At room temperature (298.15K), log K(OA) ranged from 8.30 for monobrominated OH/MeO-PBDEs to 13.29 for hexabrominated OH/MeO-PBDEs. The internal energies of phase change from octanol to air (Delta(OA)U) for 29 OH/MeO-PBDE congeners ranged from 72 to 126 kJ mol(-1). Using partial least-squares (PLS) analysis, a statistically quantitative structure-property relationship (QSPR) model for logK(OA) of OH/MeO-PBDE congeners was developed based on the 16 fundamental quantum chemical descriptors computed by PM3 Hamiltonian, for which the Q(cum)(2) was about 0.937. The molecular weight (Mw) and energy of the lowest unoccupied molecular orbital (E(LUMO)) were found to be main factors governing the log K(OA). 2010 Elsevier Ltd. All rights reserved.

Shape of growth-rate distribution determines the type of Non-Gibrat’s Property

NASA Astrophysics Data System (ADS)

Ishikawa, Atushi; Fujimoto, Shouji; Mizuno, Takayuki

2011-11-01

In this study, the authors examine exhaustive business data on Japanese firms, which cover nearly all companies in the mid- and large-scale ranges in terms of firm size, to reach several key findings on profits/sales distribution and business growth trends. Here, profits denote net profits. First, detailed balance is observed not only in profits data but also in sales data. Furthermore, the growth-rate distribution of sales has wider tails than the linear growth-rate distribution of profits in log-log scale. On the one hand, in the mid-scale range of profits, the probability of positive growth decreases and the probability of negative growth increases symmetrically as the initial value increases. This is called Non-Gibrat’s First Property. On the other hand, in the mid-scale range of sales, the probability of positive growth decreases as the initial value increases, while the probability of negative growth hardly changes. This is called Non-Gibrat’s Second Property. Under detailed balance, Non-Gibrat’s First and Second Properties are analytically derived from the linear and quadratic growth-rate distributions in log-log scale, respectively. In both cases, the log-normal distribution is inferred from Non-Gibrat’s Properties and detailed balance. These analytic results are verified by empirical data. Consequently, this clarifies the notion that the difference in shapes between growth-rate distributions of sales and profits is closely related to the difference between the two Non-Gibrat’s Properties in the mid-scale range.

Computation of distribution of minimum resolution for log-normal distribution of chromatographic peak heights.

PubMed

Davis, Joe M

2011-10-28

General equations are derived for the distribution of minimum resolution between two chromatographic peaks, when peak heights in a multi-component chromatogram follow a continuous statistical distribution. The derivation draws on published theory by relating the area under the distribution of minimum resolution to the area under the distribution of the ratio of peak heights, which in turn is derived from the peak-height distribution. Two procedures are proposed for the equations' numerical solution. The procedures are applied to the log-normal distribution, which recently was reported to describe the distribution of component concentrations in three complex natural mixtures. For published statistical parameters of these mixtures, the distribution of minimum resolution is similar to that for the commonly assumed exponential distribution of peak heights used in statistical-overlap theory. However, these two distributions of minimum resolution can differ markedly, depending on the scale parameter of the log-normal distribution. Theory for the computation of the distribution of minimum resolution is extended to other cases of interest. With the log-normal distribution of peak heights as an example, the distribution of minimum resolution is computed when small peaks are lost due to noise or detection limits, and when the height of at least one peak is less than an upper limit. The distribution of minimum resolution shifts slightly to lower resolution values in the first case and to markedly larger resolution values in the second one. The theory and numerical procedure are confirmed by Monte Carlo simulation. Copyright © 2011 Elsevier B.V. All rights reserved.

The Installation Restoration Program Toxicology Guide. Volume 3

DTIC Science & Technology

1987-06-01

organ because of injury or disease. log Kow Log of the octanol-water partition coefficient. Lower The lowest concentration of the material in air which...involved in clotting. SGOT Serum glutamic oxalacetic transaminase, an enzyme released into the serum as the result of tissue injury , especially injury ...to the heart and/or liver. SGPT Serum glutamic pyruvic transaminase, an enzyme % released into the serum as a result of tissue injury , 1: especially

Oncogene activation and tumor suppressor gene inactivation find their sites of expression in the changes in time and space of the age-adjusted cancer incidence rate.

PubMed

Kodama, M; Kodama, T; Murakami, M

2000-01-01

The purpose of the present investigation is to elucidate the relation between the distribution pattern of the age-adjusted incidence rate (AAIR) changes in time and space of 15 tumors of bothe sexes and the locations of centers of centripetal-(oncogene type) and centrifugal-(tumoe suppressor gene type) forces. The fitness of the observed log AAIR data sets to the oncogene type- and the tumor suppressor gene type-equilibrium models and the locations of 2 force centers were calculated by applying the least square method of Gauss to log AAIR pair data series with and without topological data manipulations, which are so designed as to let log AAIR pair data series fit to 2 variant (x, y) frameworks, the Rect-coordinates and the Para-coordinates. The 2 variant (x, y) coordinates are defined each as an (x, y) framework with its X axis crossed at a right angle to the regression line of the original log AAIR data (the Rect-coordinates) and as another framework with its X axis run in parallel with the regression line of the original log AAIR pair data series (the Para-coordinates). The fitness test of log AAIR data series to either the oncogene activation type equilibrium model (r = -1.000) or the tumor suppressor gene inactivation type (r = 1.000) was conducted for each of the male-female type pair data and the female-male type data, for each of log AAIR changes in space and log AAIR changes in time, and for each of the 3 (x, y) frameworks in a given neoplasia of both sexes. The results obtained are given as follows: 1) The positivity rates of the fitness test to the oncogene type equilibrium model and the tumor suppressor gene type model were each 63.3% and 56.7% with the log AAIR changes in space, and 73.3% and 73.3% with log AAIR changes in time, as tested in 15 human neoplasias of both sexes. 2) Evidence was presented to indicate that the clearance of oncogene activation and tumor suppressor gene inactivation is the sine qua non premise of carciniogenesis. 3) The r profile in which the correlation coefficient r, a measure of fitness to the 2 equilibrium models, is converted to either +(r > 0) or -(0 > r) for each of the original-, the Rect-, and the Para-coordinates was found to be informative in identifying a group of tumors with sex discrimination of cancer risk (log AAIR changes in space) or another group of environmental hormone-linked tumors (log AAIR changes in time and space)--a finding to indicate that the r-profile of a given tumor, when compared with other neoplasias, may provide a clue to investigating the biological behavior of the tumor. 4) The recent risk increase of skin cancer of both sexes, being classified as an example of environmental hormone-linked neoplasias, was found to commit its ascension of cancer risk along the direction of the centrifugal forces of the time- and space-linked tumor suppressor gene inactivation plotted in the 2-dimension diagram. In conclusion, the centripetal force of oncogene activation and centrifugal force of tumor suppressor gene inactivation found their sites of expression in the distribution pattern of a cancer risk parameter, log AAIR, of a given neoplasias of both sexes on the 2-dimension diagram. The application of the least square method of Gauss to the log AAIR changes in time and space, and also with and without topological modulations of the original sets, when presented in terms of the r-profile, was found to be informative in understanding behavioral characteristics of human neoplaisias.

Estimating terrestrial amphibian pesticide body burden through dermal exposure.

PubMed

Van Meter, Robin J; Glinski, Donna A; Hong, Tao; Cyterski, Mike; Henderson, W Matthew; Purucker, S Thomas

2014-10-01

Dermal exposure presents a potentially significant but understudied route for pesticide uptake in terrestrial amphibians. Our study measured dermal uptake of pesticides of varying hydrophobicity (logKow) in frogs. Amphibians were indirectly exposed to one of five pesticide active ingredients through contact with contaminated soil: imidacloprid (logKow = 0.57), atrazine (logKow = 2.5), triadimefon (logKow = 3.0), fipronil (logKow = 4.11) or pendimethalin (logKow = 5.18). All amphibians had measurable body burdens at the end of the exposure in concentrations ranging from 0.019 to 14.562 μg/g across the pesticides tested. Atrazine produced the greatest body burdens and bioconcentration factors, but fipronil was more permeable to amphibian skin when application rate was considered. Soil partition coefficient and water solubility were much better predictors of pesticide body burden, bioconcentration factor, and skin permeability than logKow. Dermal uptake data can be used to improve risk estimates of pesticide exposure among amphibians as non-target organisms. Copyright © 2014 Elsevier Ltd. All rights reserved.

Presenting the Rain-Sea Interaction Facility

NASA Technical Reports Server (NTRS)

Bliven, Larry F.; Elfouhaily, Tonas M.

1993-01-01

The new Rain-Sea Interaction Facility (RSIF) was established at GSFC/WFF and the first finds are presented. The unique feature of this laboratory is the ability to systematically study microwave scattering from a water surface roughened by artificial rain, for which the droplets are at terminal velocity. The fundamental instruments and systems (e.g., the rain simulator, scatterometers, and surface elevation probes) were installed and evaluated during these first experiments - so the majority of the data were obtained with the rain simulator at 1 m above the water tank. From these initial experiments, three new models were proposed: the square-root function for NCS vs. R, the log Gaussian model for ring-wave elevation frequency spectrum, and the Erland probability density distribution for back scattered power. Rain rate is the main input for these models, although the coefficients may be dependent upon other factors (drop-size distribution, fall velocity, radar configuration, etc.). The facility is functional and we foresee collaborative studies with investigators who are engaged in measuring and modeling rain-sea interaction processes.

Integrating GLL-Weibull Distribution Within a Bayesian Framework for Life Prediction of Shape Memory Alloy Spring Undergoing Thermo-mechanical Fatigue

NASA Astrophysics Data System (ADS)

Kundu, Pradeep; Nath, Tameshwer; Palani, I. A.; Lad, Bhupesh K.

2018-06-01

The present paper tackles an important but unmapped problem of the reliability estimations of smart materials. First, an experimental setup is developed for accelerated life testing of the shape memory alloy (SMA) springs. Generalized log-linear Weibull (GLL-Weibull) distribution-based novel approach is then developed for SMA spring life estimation. Applied stimulus (voltage), elongation and cycles of operation are used as inputs for the life prediction model. The values of the parameter coefficients of the model provide better interpretability compared to artificial intelligence based life prediction approaches. In addition, the model also considers the effect of operating conditions, making it generic for a range of the operating conditions. Moreover, a Bayesian framework is used to continuously update the prediction with the actual degradation value of the springs, thereby reducing the uncertainty in the data and improving the prediction accuracy. In addition, the deterioration of material with number of cycles is also investigated using thermogravimetric analysis and scanning electron microscopy.

Spectral analysis of Chinese language: Co-occurrence networks from four literary genres

NASA Astrophysics Data System (ADS)

Liang, Wei; Chen, Guanrong

2016-05-01

The eigenvalues and eigenvectors of the adjacency matrix of a network contain essential information about its topology. For each of the Chinese language co-occurrence networks constructed from four literary genres, i.e., essay, popular science article, news report, and novel, it is found that the largest eigenvalue depends on the network size N, the number of edges, the average shortest path length, and the clustering coefficient. Moreover, it is found that their node-degree distributions all follow a power-law. The number of different eigenvalues, Nλ, is found numerically to increase in the manner of Nλ ∝ log N for novel and Nλ ∝ N for the other three literary genres. An ;M; shape or a triangle-like distribution appears in their spectral densities. The eigenvector corresponding to the largest eigenvalue is mostly localized to a node with the largest degree. For the above observed phenomena, mathematical analysis is provided with interpretation from a linguistic perspective.

Occurrence and Residue Pattern of Phthalate Esters in Fresh Tea Leaves and during Tea Manufacturing and Brewing.

PubMed

Liu, Pingxiang; Chen, Hongping; Gao, Guanwei; Hao, Zhenxia; Wang, Chen; Ma, Guicen; Chai, Yunfeng; Zhang, Lin; Liu, Xin

2016-11-23

The residues of 16 phthalate esters (PAEs) in fresh tea leaves and made tea were determined via gas chromatography-tandem mass spectrometry to study their distribution and degradation characteristics during tea planting and processing. Five PAEs were detected in all fresh tea leaves, and higher concentrations were detected in mature leaves. The distribution of PAEs in fresh tea leaves ranged from 69.7 to 2244.0 μg/kg. The degradative percentages of ∑ 5 PAEs during green tea manufacturing ranged from 61 to 63% and were significantly influenced by the drying process. The transfer rates of PAEs-D 4 ranged from 5.2 to 100.6%. PAEs with a high water solubility showed the highest transfer coefficient in the range of 91.8-100.6%, whereas PAEs with a high log K ow showed a low leaching efficiency below 11.9%. These results benefit the risk evaluation and establishment of a maximum residue limit for PAEs in tea.

Predicting commuter flows in spatial networks using a radiation model based on temporal ranges

NASA Astrophysics Data System (ADS)

Ren, Yihui; Ercsey-Ravasz, Mária; Wang, Pu; González, Marta C.; Toroczkai, Zoltán

2014-11-01

Understanding network flows such as commuter traffic in large transportation networks is an ongoing challenge due to the complex nature of the transportation infrastructure and human mobility. Here we show a first-principles based method for traffic prediction using a cost-based generalization of the radiation model for human mobility, coupled with a cost-minimizing algorithm for efficient distribution of the mobility fluxes through the network. Using US census and highway traffic data, we show that traffic can efficiently and accurately be computed from a range-limited, network betweenness type calculation. The model based on travel time costs captures the log-normal distribution of the traffic and attains a high Pearson correlation coefficient (0.75) when compared with real traffic. Because of its principled nature, this method can inform many applications related to human mobility driven flows in spatial networks, ranging from transportation, through urban planning to mitigation of the effects of catastrophic events.

Stockholm Arlanda Airport as a source of per- and polyfluoroalkyl substances to water, sediment and fish.

PubMed

Ahrens, Lutz; Norström, Karin; Viktor, Tomas; Cousins, Anna Palm; Josefsson, Sarah

2015-06-01

Fire training facilities are potential sources of per- and polyfluoroalkyl substances (PFASs) to the nearby environment due to the usage of PFAS-containing aqueous fire-fighting foams (AFFFs). The multimedia distribution of perfluoroalkyl carboxylates (PFCAs), perfluoroalkyl sulfonates (PFSAs), perfluorooctanesulfonamide (PFOSA) and 6:2 fluorotelomer sulfonate (FTSA) was investigated near a fire training facility at Stockholm Arlanda Airport in Sweden. The whole body burden of PFASs in European perch (Perca fluviatilis) was 334±80μg absolute and was distributed as follows: Gonad>liver≈muscle>blood>gill. The bioconcentration factor (BCF) and sediment/water partition coefficient (Kd) increased by 0.6-1.7 and 0.2-0.5 log units, respectively, for each additional CF2 moiety for PFCAs and PFSAs. PFAS concentrations in water showed no significant decreasing trend between 2009 and 2013 (p>0.05), which indicates that Stockholm Arlanda Airport may be an important source for long-term contamination of the nearby environment with PFASs. Copyright © 2014 Elsevier Ltd. All rights reserved.

Anomalous subdiffusion in fluorescence photobleaching recovery: a Monte Carlo study.

PubMed Central

Saxton, M J

2001-01-01

Anomalous subdiffusion is hindered diffusion in which the mean-square displacement of a diffusing particle is proportional to some power of time less than one. Anomalous subdiffusion has been observed for a variety of lipids and proteins in the plasma membranes of a variety of cells. Fluorescence photobleaching recovery experiments with anomalous subdiffusion are simulated to see how to analyze the data. It is useful to fit the recovery curve with both the usual recovery equation and the anomalous one, and to judge the goodness of fit on log-log plots. The simulations show that the simplest approximate treatment of anomalous subdiffusion usually gives good results. Three models of anomalous subdiffusion are considered: obstruction, fractional Brownian motion, and the continuous-time random walk. The models differ significantly in their behavior at short times and in their noise level. For obstructed diffusion the approach to the percolation threshold is marked by a large increase in noise, a broadening of the distribution of diffusion coefficients and anomalous subdiffusion exponents, and the expected abrupt decrease in the mobile fraction. The extreme fluctuations in the recovery curves at and near the percolation threshold result from extreme fluctuations in the geometry of the percolation cluster. PMID:11566793

Change detection in synthetic aperture radar images based on image fusion and fuzzy clustering.

PubMed

Gong, Maoguo; Zhou, Zhiqiang; Ma, Jingjing

2012-04-01

This paper presents an unsupervised distribution-free change detection approach for synthetic aperture radar (SAR) images based on an image fusion strategy and a novel fuzzy clustering algorithm. The image fusion technique is introduced to generate a difference image by using complementary information from a mean-ratio image and a log-ratio image. In order to restrain the background information and enhance the information of changed regions in the fused difference image, wavelet fusion rules based on an average operator and minimum local area energy are chosen to fuse the wavelet coefficients for a low-frequency band and a high-frequency band, respectively. A reformulated fuzzy local-information C-means clustering algorithm is proposed for classifying changed and unchanged regions in the fused difference image. It incorporates the information about spatial context in a novel fuzzy way for the purpose of enhancing the changed information and of reducing the effect of speckle noise. Experiments on real SAR images show that the image fusion strategy integrates the advantages of the log-ratio operator and the mean-ratio operator and gains a better performance. The change detection results obtained by the improved fuzzy clustering algorithm exhibited lower error than its preexistences.

The distribution of the intervals between neural impulses in the maintained discharges of retinal ganglion cells.

PubMed

Levine, M W

1991-01-01

Simulated neural impulse trains were generated by a digital realization of the integrate-and-fire model. The variability in these impulse trains had as its origin a random noise of specified distribution. Three different distributions were used: the normal (Gaussian) distribution (no skew, normokurtic), a first-order gamma distribution (positive skew, leptokurtic), and a uniform distribution (no skew, platykurtic). Despite these differences in the distribution of the variability, the distributions of the intervals between impulses were nearly indistinguishable. These inter-impulse distributions were better fit with a hyperbolic gamma distribution than a hyperbolic normal distribution, although one might expect a better approximation for normally distributed inverse intervals. Consideration of why the inter-impulse distribution is independent of the distribution of the causative noise suggests two putative interval distributions that do not depend on the assumed noise distribution: the log normal distribution, which is predicated on the assumption that long intervals occur with the joint probability of small input values, and the random walk equation, which is the diffusion equation applied to a random walk model of the impulse generating process. Either of these equations provides a more satisfactory fit to the simulated impulse trains than the hyperbolic normal or hyperbolic gamma distributions. These equations also provide better fits to impulse trains derived from the maintained discharges of ganglion cells in the retinae of cats or goldfish. It is noted that both equations are free from the constraint that the coefficient of variation (CV) have a maximum of unity.(ABSTRACT TRUNCATED AT 250 WORDS)

Frequency distribution of lithium in leaves of Lycium andersonii

DOE Office of Scientific and Technical Information (OSTI.GOV)

Romney, E.M.; Wallace, A.; Kinnear, J.

1977-01-01

Lycium andersonii A. Gray is an accumulator of Li. Assays were made of 200 samples of it collected from six different locations within the Northern Mojave Desert. Mean concentrations of Li varied from location to location and tended not to follow log/sub e/ normal distribution, and to follow a normal distribution only poorly. There was some negative skewness to the log/sub e/ distribution which did exist. The results imply that the variation in accumulation of Li depends upon native supply of Li. Possibly the Li supply and the ability of L. andersonii plants to accumulate it are both log/sub e/more » normally distributed. The mean leaf concentration of Li in all locations was 29 ..mu..g/g, but the maximum was 166 ..mu..g/g.« less

Non-parametric model selection for subject-specific topological organization of resting-state functional connectivity.

PubMed

Ferrarini, Luca; Veer, Ilya M; van Lew, Baldur; Oei, Nicole Y L; van Buchem, Mark A; Reiber, Johan H C; Rombouts, Serge A R B; Milles, J

2011-06-01

In recent years, graph theory has been successfully applied to study functional and anatomical connectivity networks in the human brain. Most of these networks have shown small-world topological characteristics: high efficiency in long distance communication between nodes, combined with highly interconnected local clusters of nodes. Moreover, functional studies performed at high resolutions have presented convincing evidence that resting-state functional connectivity networks exhibits (exponentially truncated) scale-free behavior. Such evidence, however, was mostly presented qualitatively, in terms of linear regressions of the degree distributions on log-log plots. Even when quantitative measures were given, these were usually limited to the r(2) correlation coefficient. However, the r(2) statistic is not an optimal estimator of explained variance, when dealing with (truncated) power-law models. Recent developments in statistics have introduced new non-parametric approaches, based on the Kolmogorov-Smirnov test, for the problem of model selection. In this work, we have built on this idea to statistically tackle the issue of model selection for the degree distribution of functional connectivity at rest. The analysis, performed at voxel level and in a subject-specific fashion, confirmed the superiority of a truncated power-law model, showing high consistency across subjects. Moreover, the most highly connected voxels were found to be consistently part of the default mode network. Our results provide statistically sound support to the evidence previously presented in literature for a truncated power-law model of resting-state functional connectivity. Copyright © 2010 Elsevier Inc. All rights reserved.

Distributions of polycyclic aromatic hydrocarbons in surface waters, sediments and soils of Hangzhou City, China.

PubMed

Chen, Baoliang; Xuan, Xiaodong; Zhu, Lizhong; Wang, Jing; Gao, Yanzheng; Yang, Kun; Shen, Xueyou; Lou, Baofeng

2004-09-01

Ten polycyclic aromatic hydrocarbons (PAHs) were simultaneously measured in 17 surface water samples and 11 sediments of four water bodies, and 3 soils near the water-body bank in Hangzhou, China in December 2002. It was observed that the sum of PAHs concentrations ranged from 0.989 to 9.663 microg/L in surface waters, from 132.7 to 7343 ng/g dry weight in sediments, and from 59.71 to 615.8 ng/g dry weight in soils. The composition pattern of PAHs by ring size in water, sediment and soil were surveyed. Three-ring PAHs were dominated in surface waters and soils, meanwhile sediments were mostly dominated by four-ring PAHs. Furthermore, PAHs apparent distribution coefficients (K(d)) and solid f(oc)-normalized K(d) (e.g. K(oc)= K(d) / f(oc)) were calculated. The relationship between logK(oc) and logK(ow) of PAHs for field data on sediments and predicted values were compared. The sources of PAHs in different water bodies were evaluated by comparison of K (oc) values in sediments of the river downstream with that in soils. Hangzhou section of the Great Canal was heavily polluted by PAHs released from industrial wastewater in the past and now PAHs in sediment may serve as sources of PAHs in surface water. PAHs in Qiantang River were contributed from soil runoff. Municipal road runoff was mostly contributed to West Lake PAHs.

Endogenous sex hormones and memory performance in middle-aged Greek women with subjective memory complaints.

PubMed

Armeni, Eleni; Apostolakis, Michail; Christidi, Foteini; Rizos, Demetrios; Kaparos, George; Panoulis, Konstantinos; Augoulea, Areti; Alexandrou, Andreas; Karopoulou, Evangelia; Zalonis, Ioannis; Triantafyllou, Nikolaos; Lambrinoudaki, Irene

2018-02-01

The changing hormonal milieu during the menopausal transition may contribute to the development of memory disorders. We aimed to assess the association of sex hormones with memory function in a sample of Greek middle-aged women. This pilot study included 44 women with subjective memory complaints. Memory performance was evaluated using the Hopkins Verbal Learning Test (HVLT), the Brief Visuospatial Memory test (BVMT), and the verbal digits backwards test (VSPAN), to assess verbal, visuospatial, and working memory performance, respectively. Menopausal symptoms were assessed using the Green Climacteric Scale. VSPAN backwards scores were positively associated with log-transformed free androgen index (logFAI), in models adjusted for age, education, log-transformed free estrogen index (logFEI), hypertension, and the intensity of menopausal symptoms. BVMT total scores were predicted by logFAI (b-coefficient = 0.424, p value = 0.002), education, and combined climacteric symptomatology, in a model adjusted for age, logFEI, and hypertension. Women with circulating estradiol above the median value of 10 pg/mL had better total HTLV total scores compared to women with estradiol values below the median (HTLV total scores, estradiol ≤ 10 pg/mL vs. > 10 pg/mL: 24.2 ± 3.6 vs. 30.0 ± 7.9, p value = 0.007 unadjusted). This association was affected by education and remained independent of menopausal symptoms and testosterone levels, education, and hypertension (model R 2 = 22.3%; b-coefficient = 0.318, p value = 0.024). Endogenous total estradiol is associated with verbal episodic memory, while logFAI is associated with working memory performance and visuospatial episodic memory in this sample of postmenopausal women. These associations were not influenced by age, education, or menopausal symptoms. Larger studies are necessary to evaluate the significance of our findings.

Linearly Supporting Feature Extraction for Automated Estimation of Stellar Atmospheric Parameters

NASA Astrophysics Data System (ADS)

Li, Xiangru; Lu, Yu; Comte, Georges; Luo, Ali; Zhao, Yongheng; Wang, Yongjun

2015-05-01

We describe a scheme to extract linearly supporting (LSU) features from stellar spectra to automatically estimate the atmospheric parameters {{T}{\\tt{eff} }}, log g, and [Fe/H]. “Linearly supporting” means that the atmospheric parameters can be accurately estimated from the extracted features through a linear model. The successive steps of the process are as follow: first, decompose the spectrum using a wavelet packet (WP) and represent it by the derived decomposition coefficients; second, detect representative spectral features from the decomposition coefficients using the proposed method Least Absolute Shrinkage and Selection Operator (LARS)bs; third, estimate the atmospheric parameters {{T}{\\tt{eff} }}, log g, and [Fe/H] from the detected features using a linear regression method. One prominent characteristic of this scheme is its ability to evaluate quantitatively the contribution of each detected feature to the atmospheric parameter estimate and also to trace back the physical significance of that feature. This work also shows that the usefulness of a component depends on both the wavelength and frequency. The proposed scheme has been evaluated on both real spectra from the Sloan Digital Sky Survey (SDSS)/SEGUE and synthetic spectra calculated from Kurucz's NEWODF models. On real spectra, we extracted 23 features to estimate {{T}{\\tt{eff} }}, 62 features for log g, and 68 features for [Fe/H]. Test consistencies between our estimates and those provided by the Spectroscopic Parameter Pipeline of SDSS show that the mean absolute errors (MAEs) are 0.0062 dex for log {{T}{\\tt{eff} }} (83 K for {{T}{\\tt{eff} }}), 0.2345 dex for log g, and 0.1564 dex for [Fe/H]. For the synthetic spectra, the MAE test accuracies are 0.0022 dex for log {{T}{\\tt{eff} }} (32 K for {{T}{\\tt{eff} }}), 0.0337 dex for log g, and 0.0268 dex for [Fe/H].

Stochastic theory of log-periodic patterns

NASA Astrophysics Data System (ADS)

Canessa, Enrique

2000-12-01

We introduce an analytical model based on birth-death clustering processes to help in understanding the empirical log-periodic corrections to power law scaling and the finite-time singularity as reported in several domains including rupture, earthquakes, world population and financial systems. In our stochastic theory log-periodicities are a consequence of transient clusters induced by an entropy-like term that may reflect the amount of co-operative information carried by the state of a large system of different species. The clustering completion rates for the system are assumed to be given by a simple linear death process. The singularity at t0 is derived in terms of birth-death clustering coefficients.

A proof of the log-concavity conjecture related to the computation of the ergodic capacity of MIMO channels

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gurvitis, Leonid

2009-01-01

An upper bound on the ergodic capacity of MIMO channels was introduced recently in [1]. This upper bound amounts to the maximization on the simplex of some multilinear polynomial p({lambda}{sub 1}, ..., {lambda}{sub n}) with non-negative coefficients. In general, such maximizations problems are NP-HARD. But if say, the functional log(p) is concave on the simplex and can be efficiently evaluated, then the maximization can also be done efficiently. Such log-concavity was conjectured in [1]. We give in this paper self-contained proof of the conjecture, based on the theory of H-Stable polynomials.

Measurements of gas and particle polycyclic aromatic hydrocarbons (PAHs) in air at urban, rural and near-roadway sites

NASA Astrophysics Data System (ADS)

Pratt, G. C.; Herbrandson, C.; Krause, M. J.; Schmitt, C.; Lippert, C. J.; McMahon, C. R.; Ellickson, K. M.

2018-04-01

We measured polycyclic aromatic hydrocarbons (PAHs) in gas and particle phases over two years using high volume samplers equipped with quartz fiber filters and XAD-4 at a rural site, an urban site, and a site adjacent to a heavily trafficked roadway. Overall results were generally as expected, in that concentrations increased from rural to urban to near-roadway sites, and PAHs with high vapor pressures (liquid subcooled, PoL) and low octanol-air partition coefficients (Koa) were mainly in the gas phase, while those with low PoL and high Koa were predominantly in the particle phase. Intermediate PAHs existed in both phases with the phase distribution following a seasonal pattern of higher gas phase concentrations in summer due to temperature effects. The overall pattern of phase distribution was consistent with PAH properties and ambient conditions and was similar at all three sites. The particle-bound fraction (ϕ) was well-described empirically by nonlinear regressions with log Koa and log PoL as predictors. Adsorption and absorption models underestimated the particle-bound fraction for most PAHs. The dual aerosol-air/soot-air model generally represented the gas-particle partitioning better than the other models across all PAHs, but there was a tendency to underestimate the range in the particle-bound fraction seen in measurements. There was a statistically insignificant tendency for higher PAHs in the particle phase at the near roadway site, and one piece of evidence that PAHs may be enriched on ultrafine particles at the near roadway site. Understanding the phase and particle size distributions of PAHs in highly polluted, high exposure microenvironments near traffic sources will help shed light on potential health effects.

Parameterization of an empirical model for the prediction of n-octanol, alkane and cyclohexane/water as well as brain/blood partition coefficients.

PubMed

Zerara, Mohamed; Brickmann, Jürgen; Kretschmer, Robert; Exner, Thomas E

2009-02-01

Quantitative information of solvation and transfer free energies is often needed for the understanding of many physicochemical processes, e.g the molecular recognition phenomena, the transport and diffusion processes through biological membranes and the tertiary structure of proteins. Recently, a concept for the localization and quantification of hydrophobicity has been introduced (Jäger et al. J Chem Inf Comput Sci 43:237-247, 2003). This model is based on the assumptions that the overall hydrophobicity can be obtained as a superposition of fragment contributions. To date, all predictive models for the logP have been parameterized for n-octanol/water (logP(oct)) solvent while very few models with poor predictive abilities are available for other solvents. In this work, we propose a parameterization of an empirical model for n-octanol/water, alkane/water (logP(alk)) and cyclohexane/water (logP(cyc)) systems. Comparison of both logP(alk) and logP(cyc) with the logarithms of brain/blood ratios (logBB) for a set of structurally diverse compounds revealed a high correlation showing their superiority over the logP(oct) measure in this context.

Methods for peak-flow frequency analysis and reporting for streamgages in or near Montana based on data through water year 2015

USGS Publications Warehouse

Sando, Steven K.; McCarthy, Peter M.

2018-05-10

This report documents the methods for peak-flow frequency (hereinafter “frequency”) analysis and reporting for streamgages in and near Montana following implementation of the Bulletin 17C guidelines. The methods are used to provide estimates of peak-flow quantiles for 50-, 42.9-, 20-, 10-, 4-, 2-, 1-, 0.5-, and 0.2-percent annual exceedance probabilities for selected streamgages operated by the U.S. Geological Survey Wyoming-Montana Water Science Center (WY–MT WSC). These annual exceedance probabilities correspond to 2-, 2.33-, 5-, 10-, 25-, 50-, 100-, 200-, and 500-year recurrence intervals, respectively.Standard procedures specific to the WY–MT WSC for implementing the Bulletin 17C guidelines include (1) the use of the Expected Moments Algorithm analysis for fitting the log-Pearson Type III distribution, incorporating historical information where applicable; (2) the use of weighted skew coefficients (based on weighting at-site station skew coefficients with generalized skew coefficients from the Bulletin 17B national skew map); and (3) the use of the Multiple Grubbs-Beck Test for identifying potentially influential low flows. For some streamgages, the peak-flow records are not well represented by the standard procedures and require user-specified adjustments informed by hydrologic judgement. The specific characteristics of peak-flow records addressed by the informed-user adjustments include (1) regulated peak-flow records, (2) atypical upper-tail peak-flow records, and (3) atypical lower-tail peak-flow records. In all cases, the informed-user adjustments use the Expected Moments Algorithm fit of the log-Pearson Type III distribution using the at-site station skew coefficient, a manual potentially influential low flow threshold, or both.Appropriate methods can be applied to at-site frequency estimates to provide improved representation of long-term hydroclimatic conditions. The methods for improving at-site frequency estimates by weighting with regional regression equations and by Maintenance of Variance Extension Type III record extension are described.Frequency analyses were conducted for 99 example streamgages to indicate various aspects of the frequency-analysis methods described in this report. The frequency analyses and results for the example streamgages are presented in a separate data release associated with this report consisting of tables and graphical plots that are structured to include information concerning the interpretive decisions involved in the frequency analyses. Further, the separate data release includes the input files to the PeakFQ program, version 7.1, including the peak-flow data file and the analysis specification file that were used in the peak-flow frequency analyses. Peak-flow frequencies are also reported in separate data releases for selected streamgages in the Beaverhead River and Clark Fork Basins and also for selected streamgages in the Ruby, Jefferson, and Madison River Basins.

Reallocation in modal aerosol models: impacts on predicting aerosol radiative effects

NASA Astrophysics Data System (ADS)

Korhola, T.; Kokkola, H.; Korhonen, H.; Partanen, A.-I.; Laaksonen, A.; Lehtinen, K. E. J.; Romakkaniemi, S.

2013-08-01

In atmospheric modelling applications the aerosol particle size distribution is commonly represented by modal approach, in which particles in different size ranges are described with log-normal modes within predetermined size ranges. Such method includes numerical reallocation of particles from a mode to another for example during particle growth, leading to potentially artificial changes in the aerosol size distribution. In this study we analysed how this reallocation affects climatologically relevant parameters: cloud droplet number concentration, aerosol-cloud interaction coefficient and light extinction coefficient. We compared these parameters between a modal model with and without reallocation routines, and a high resolution sectional model that was considered as a reference model. We analysed the relative differences of the parameters in different experiments that were designed to cover a wide range of dynamic aerosol processes occurring in the atmosphere. According to our results, limiting the allowed size ranges of the modes and the following numerical remapping of the distribution by reallocation, leads on average to underestimation of cloud droplet number concentration (up to 100%) and overestimation of light extinction (up to 20%). The analysis of aerosol first indirect effect is more complicated as the ACI parameter can be either over- or underestimated by the reallocating model, depending on the conditions. However, for example in the case of atmospheric new particle formation events followed by rapid particle growth, the reallocation can cause around average 10% overestimation of the ACI parameter. Thus it is shown that the reallocation affects the ability of a model to estimate aerosol climate effects accurately, and this should be taken into account when using and developing aerosol models.

Determination of 1-octanol-air partition coefficient using gaseous diffusion in the air boundary layer.

PubMed

Ha, Yeonjeong; Kwon, Jung-Hwan

2010-04-15

Exact determination of the partition coefficient between 1-octanol and air (K(OA)) is very important because it is a key descriptor for describing the thermodynamic partitioning between the air and organic phases. In spite of its importance, the number and quality of experimental K(OA) values for hydrophobic organic chemicals are limited because of experimental difficulties. Thus, to measure K(OA) values, a high-throughput method was developed that used liquid-phase extraction with 1-octanol drop at the tip of a microsyringe needle. The concentration in the headspace surrounding the 1 muL octanol drop was equilibrated with liquid octanol containing polycyclic aromatic hydrocarbons (PAHs). The change in concentrations of PAHs in the octanol drop was measured to obtain mass transfer rate constants, and these rate constants were then converted into K(OA) values using a film diffusion model. Thirteen polycyclic aromatic hydrocarbons with log K(OA) between 5 and 12 were chosen for the proof of the principle. Experimental determination of log K(OA) was accomplished in 30 h for PAHs with their log K(OA) less than 11. The measured log K(OA) values were very close to those obtained by various experimental and estimation methods in the literature, suggesting that this new method can provide a fast and easy determination of log K(OA) values for many chemicals of environmental interests. In addition, the applicability of the method can be extended to determine Henry's law constant for compounds with low vapor pressure and to estimate gaseous transfer rate of semivolatile compounds for environmental fate modeling.

An inexact log-normal distribution-based stochastic chance-constrained model for agricultural water quality management

NASA Astrophysics Data System (ADS)

Wang, Yu; Fan, Jie; Xu, Ye; Sun, Wei; Chen, Dong

2018-05-01

In this study, an inexact log-normal-based stochastic chance-constrained programming model was developed for solving the non-point source pollution issues caused by agricultural activities. Compared to the general stochastic chance-constrained programming model, the main advantage of the proposed model is that it allows random variables to be expressed as a log-normal distribution, rather than a general normal distribution. Possible deviations in solutions caused by irrational parameter assumptions were avoided. The agricultural system management in the Erhai Lake watershed was used as a case study, where critical system factors, including rainfall and runoff amounts, show characteristics of a log-normal distribution. Several interval solutions were obtained under different constraint-satisfaction levels, which were useful in evaluating the trade-off between system economy and reliability. The applied results show that the proposed model could help decision makers to design optimal production patterns under complex uncertainties. The successful application of this model is expected to provide a good example for agricultural management in many other watersheds.

Distribution of transvascular pathway sizes through the pulmonary microvascular barrier.

PubMed

McNamee, J E

1987-01-01

Mathematical models of solute and water exchange in the lung have been helpful in understanding factors governing the volume flow rate and composition of pulmonary lymph. As experimental data and models become more encompassing, parameter identification becomes more difficult. Pore sizes in these models should approach and eventually become equivalent to actual physiological pathway sizes as more complex and accurate models are tried. However, pore sizes and numbers vary from model to model as new pathway sizes are added. This apparent inconsistency of pore sizes can be explained if it is assumed that the pulmonary blood-lymph barrier is widely heteroporous, for example, being composed of a continuous distribution of pathway sizes. The sieving characteristics of the pulmonary barrier are reproduced by a log normal distribution of pathway sizes (log mean = -0.20, log s.d. = 1.05). A log normal distribution of pathways in the microvascular barrier is shown to follow from a rather general assumption about the nature of the pulmonary endothelial junction.

How log-normal is your country? An analysis of the statistical distribution of the exported volumes of products

NASA Astrophysics Data System (ADS)

Annunziata, Mario Alberto; Petri, Alberto; Pontuale, Giorgio; Zaccaria, Andrea

2016-10-01

We have considered the statistical distributions of the volumes of 1131 products exported by 148 countries. We have found that the form of these distributions is not unique but heavily depends on the level of development of the nation, as expressed by macroeconomic indicators like GDP, GDP per capita, total export and a recently introduced measure for countries' economic complexity called fitness. We have identified three major classes: a) an incomplete log-normal shape, truncated on the left side, for the less developed countries, b) a complete log-normal, with a wider range of volumes, for nations characterized by intermediate economy, and c) a strongly asymmetric shape for countries with a high degree of development. Finally, the log-normality hypothesis has been checked for the distributions of all the 148 countries through different tests, Kolmogorov-Smirnov and Cramér-Von Mises, confirming that it cannot be rejected only for the countries of intermediate economy.

Sorption behavior of 17 phthalic acid esters on three soils: effects of pH and dissolved organic matter, sorption coefficient measurement and QSPR study.

PubMed

Yang, Fen; Wang, Meng; Wang, Zunyao

2013-09-01

This work studies the sorption behaviors of phthalic acid esters (PAEs) on three soils by batch equilibration experiments and quantitative structure property relationship (QSPR) methodology. Firstly, the effects of soil type, dissolved organic matter and pH on the sorption of four PAEs (DMP, DEP, DAP, DBP) are investigated. The results indicate that the soil organic carbon content has a crucial influence on sorption progress. In addition, a negative correlation between pH values and the sorption capacities was found for these four PAEs. However, the effect of DOM on PAEs sorption may be more complicated. The sorption of four PAEs was promoted by low concentrations of DOM, while, in the case of high concentrations, the influence of DOM on the sorption was complicated. Then the organic carbon content normalized sorption coefficient (logKoc) values of 17 PAEs on three soils were measured, and the mean values ranged from 1.50 to 7.57. The logKoc values showed good correlation with the corresponding logKow values. Finally, two QSPR models were developed with 13 theoretical parameters to get reliable logKoc predictions. The leave-one-out cross validation (CV-LOO) indicated that the internal predictive power of the two models was satisfactory. Crown Copyright © 2013. Published by Elsevier Ltd. All rights reserved.

Functional form and risk adjustment of hospital costs: Bayesian analysis of a Box-Cox random coefficients model.

PubMed

Hollenbeak, Christopher S

2005-10-15

While risk-adjusted outcomes are often used to compare the performance of hospitals and physicians, the most appropriate functional form for the risk adjustment process is not always obvious for continuous outcomes such as costs. Semi-log models are used most often to correct skewness in cost data, but there has been limited research to determine whether the log transformation is sufficient or whether another transformation is more appropriate. This study explores the most appropriate functional form for risk-adjusting the cost of coronary artery bypass graft (CABG) surgery. Data included patients undergoing CABG surgery at four hospitals in the midwest and were fit to a Box-Cox model with random coefficients (BCRC) using Markov chain Monte Carlo methods. Marginal likelihoods and Bayes factors were computed to perform model comparison of alternative model specifications. Rankings of hospital performance were created from the simulation output and the rankings produced by Bayesian estimates were compared to rankings produced by standard models fit using classical methods. Results suggest that, for these data, the most appropriate functional form is not logarithmic, but corresponds to a Box-Cox transformation of -1. Furthermore, Bayes factors overwhelmingly rejected the natural log transformation. However, the hospital ranking induced by the BCRC model was not different from the ranking produced by maximum likelihood estimates of either the linear or semi-log model. Copyright (c) 2005 John Wiley & Sons, Ltd.

Linear modeling of the soil-water partition coefficient normalized to organic carbon content by reversed-phase thin-layer chromatography.

PubMed

Andrić, Filip; Šegan, Sandra; Dramićanin, Aleksandra; Majstorović, Helena; Milojković-Opsenica, Dušanka

2016-08-05

Soil-water partition coefficient normalized to the organic carbon content (KOC) is one of the crucial properties influencing the fate of organic compounds in the environment. Chromatographic methods are well established alternative for direct sorption techniques used for KOC determination. The present work proposes reversed-phase thin-layer chromatography (RP-TLC) as a simpler, yet equally accurate method as officially recommended HPLC technique. Several TLC systems were studied including octadecyl-(RP18) and cyano-(CN) modified silica layers in combination with methanol-water and acetonitrile-water mixtures as mobile phases. In total 50 compounds of different molecular shape, size, and various ability to establish specific interactions were selected (phenols, beznodiazepines, triazine herbicides, and polyaromatic hydrocarbons). Calibration set of 29 compounds with known logKOC values determined by sorption experiments was used to build simple univariate calibrations, Principal Component Regression (PCR) and Partial Least Squares (PLS) models between logKOC and TLC retention parameters. Models exhibit good statistical performance, indicating that CN-layers contribute better to logKOC modeling than RP18-silica. The most promising TLC methods, officially recommended HPLC method, and four in silico estimation approaches have been compared by non-parametric Sum of Ranking Differences approach (SRD). The best estimations of logKOC values were achieved by simple univariate calibration of TLC retention data involving CN-silica layers and moderate content of methanol (40-50%v/v). They were ranked far well compared to the officially recommended HPLC method which was ranked in the middle. The worst estimates have been obtained from in silico computations based on octanol-water partition coefficient. Linear Solvation Energy Relationship study revealed that increased polarity of CN-layers over RP18 in combination with methanol-water mixtures is the key to better modeling of logKOC through significant diminishing of dipolar and proton accepting influence of the mobile phase as well as enhancing molar refractivity in excess of the chromatographic systems. Copyright © 2016 Elsevier B.V. All rights reserved.

Chromatographic retention prediction and octanol-water partition coefficient determination of monobasic weak acidic compounds in ion-suppression reversed-phase liquid chromatography using acids as ion-suppressors.

PubMed

Ming, Xin; Han, Shu-ying; Qi, Zheng-chun; Sheng, Dong; Lian, Hong-zhen

2009-08-15

Although simple acids, replacing buffers, have been widely applied to suppress the ionization of weakly ionizable acidic analytes in reversed-phase liquid chromatography (RPLC), none of the previously reported works focused on the systematic studies about the retention behavior of the acidic solutes in this ion-suppression RPLC mode. The subject of this paper was therefore to investigate the retention behavior of monobasic weak acidic compounds using acetic, perchloric and phosphoric acids as the ion-suppressors. The apparent octanol-water partition coefficient (K" ow) was proposed to calibrate the octanol-water partition coefficient (K(ow)) of these weak acidic compounds, which resulted in a better linear correlation with log k(w), the logarithm of the hypothetical retention factor corresponding to neat aqueous fraction of hydroorganic mobile phase. This log K" ow-log k w linear correlation was successfully validated by the results of monocarboxylic acids and monohydrating phenols, and moreover by the results under diverse experimental conditions for the same solutes. This straightforward relationship not only can be used to effectively predict the retention values of weak acidic solutes combined with Snyder-Soczewinski equation, but also can offer a promising medium for directly measuring K(ow) data of these compounds via Collander equation. In addition, the influence of the different ion-suppressors on the retention of weak acidic compounds was also compared in this RPLC mode.

Reflection coefficients of permeant molecules in human red cell suspensions.

PubMed

Owen, J D; Eyring, E M

1975-08-01

The Staverman reflection coefficient, sigma for several permeant molecules was determined in human red cell suspensions with a Durrum stopped-flow spectrophotometer. This procedure was first used with dog, cat, and beef red cells and with human red cells. The stopped-flow technique used was similar to the rapid-flow method used by those who originally reported sigma measurements in human red cells for molecules which rapidly penetrate the red cell membrane. The sigma values we obtained agreed with those previously reported for most of the slow penetrants, except malonamide, but disagreed with all the sigma values previously reported for the rapid penetrants. We were unable to calculate an "equivalent pore radius" with our sigma data. The advantages of our equipment and our experimental procedure are discussed. Our sigma data suggest that sigma is indirectly proportional to the log of the nonelectrolyte permeability coefficient, omega. Since a similar trend has been previously shown for log omega and molar volume of the permeant molecules, a correlatioo was shown between sigma and molar volume suggesting the membrane acts as a sieve.

Microbial Transformation of Esters of Chlorinated Carboxylic Acids

PubMed Central

Paris, D. F.; Wolfe, N. L.; Steen, W. C.

1984-01-01

Two groups of compounds were selected for microbial transformation studies. In the first group were carboxylic acid esters having a fixed aromatic moiety and an increasing length of the alkyl component. Ethyl esters of chlorine-substituted carboxylic acids were in the second group. Microorganisms from environmental waters and a pure culture of Pseudomonas putida U were used. The bacterial populations were monitored by plate counts, and disappearance of the parent compound was followed by gas-liquid chromatography as a function of time. The products of microbial hydrolysis were the respective carboxylic acids. Octanol-water partition coefficients (Kow) for the compounds were measured. These values spanned three orders of magnitude, whereas microbial transformation rate constants (kb) varied only 50-fold. The microbial rate constants of the carboxylic acid esters with a fixed aromatic moiety increased with an increasing length of alkyl substituents. The regression coefficient for the linear relationships between log kb and log Kow was high for group 1 compounds, indicating that these parameters correlated well. The regression coefficient for the linear relationships for group 2 compounds, however, was low, indicating that these parameters correlated poorly. PMID:16346459

Prediction of octanol-water partition coefficients of organic compounds by multiple linear regression, partial least squares, and artificial neural network.

PubMed

Golmohammadi, Hassan

2009-11-30

A quantitative structure-property relationship (QSPR) study was performed to develop models those relate the structure of 141 organic compounds to their octanol-water partition coefficients (log P(o/w)). A genetic algorithm was applied as a variable selection tool. Modeling of log P(o/w) of these compounds as a function of theoretically derived descriptors was established by multiple linear regression (MLR), partial least squares (PLS), and artificial neural network (ANN). The best selected descriptors that appear in the models are: atomic charge weighted partial positively charged surface area (PPSA-3), fractional atomic charge weighted partial positive surface area (FPSA-3), minimum atomic partial charge (Qmin), molecular volume (MV), total dipole moment of molecule (mu), maximum antibonding contribution of a molecule orbital in the molecule (MAC), and maximum free valency of a C atom in the molecule (MFV). The result obtained showed the ability of developed artificial neural network to prediction of partition coefficients of organic compounds. Also, the results revealed the superiority of ANN over the MLR and PLS models. Copyright 2009 Wiley Periodicals, Inc.

Seismic velocity deviation log: An effective method for evaluating spatial distribution of reservoir pore types

NASA Astrophysics Data System (ADS)

Shirmohamadi, Mohamad; Kadkhodaie, Ali; Rahimpour-Bonab, Hossain; Faraji, Mohammad Ali

2017-04-01

Velocity deviation log (VDL) is a synthetic log used to determine pore types in reservoir rocks based on a combination of the sonic log with neutron-density logs. The current study proposes a two step approach to create a map of porosity and pore types by integrating the results of petrographic studies, well logs and seismic data. In the first step, velocity deviation log was created from the combination of the sonic log with the neutron-density log. The results allowed identifying negative, zero and positive deviations based on the created synthetic velocity log. Negative velocity deviations (below - 500 m/s) indicate connected or interconnected pores and fractures, while positive deviations (above + 500 m/s) are related to isolated pores. Zero deviations in the range of [- 500 m/s, + 500 m/s] are in good agreement with intercrystalline and microporosities. The results of petrographic studies were used to validate the main pore type derived from velocity deviation log. In the next step, velocity deviation log was estimated from seismic data by using a probabilistic neural network model. For this purpose, the inverted acoustic impedance along with the amplitude based seismic attributes were formulated to VDL. The methodology is illustrated by performing a case study from the Hendijan oilfield, northwestern Persian Gulf. The results of this study show that integration of petrographic, well logs and seismic attributes is an instrumental way for understanding the spatial distribution of main reservoir pore types.

Isolation and characterization of biochar-derived organic matter fractions and their phenanthrene sorption.

PubMed

Jin, Jie; Sun, Ke; Liu, Wei; Li, Shiwei; Peng, Xianqiang; Yang, Yan; Han, Lanfang; Du, Ziwen; Wang, Xiangke

2018-05-01

Chemical composition and pollutant sorption of biochar-derived organic matter fractions (BDOMs) are critical for understanding the long-term environmental significance of biochar. Phenanthrene (PHE) sorption by the humic acid-like (HAL) fractions isolated from plant straw- (PLABs) and animal manure-based (ANIBs) biochars, and the residue materials (RES) after HAL extraction was investigated. The HAL fraction comprised approximately 50% of organic carbon (OC) of the original biochars. Results of XPS and 13 C NMR demonstrated that the biochar-derived HAL fractions mainly consisted of aromatic clusters substituted by carboxylic groups. The CO 2 cumulative surface area of BDOMs excluding PLAB-derived RES fractions was obviously lower than that of corresponding biochars. The sorption nonlinearity of PHE by the fresh biochars was significantly stronger than that of the BDOM fractions, implying that the BDOM fractions were more chemically homogeneous. The BDOMs generally exhibited comparable or higher OC-normalized distribution coefficients (K oc ) of PHE than the original biochars. The PHE logK oc values of the fresh biochars correlated negatively with the micropore volumes due to steric hindrance effect. In contrast, a positive relationship between the sorption coefficients (K d ) of BDOMs and the micropore volumes was observed in this study, suggesting that pore filling could dominate PHE sorption by the BDOMs. The positive correlation between the PHE logK oc values of the HAL fractions and the aromatic C contents indicates that PHE sorption by the HAL fractions was regulated by aromatic domains. The findings of this study improve our knowledge of the evolution of biochar properties after application and its potential environmental impacts. Copyright © 2018 Elsevier Ltd. All rights reserved.

Partitioning of etofenprox under simulated California rice-growing conditions.

PubMed

Vasquez, Martice E; Gunasekara, Amrith S; Cahill, Thomas M; Tjeerdema, Ronald S

2010-01-01

The pyrethroid insecticide etofenprox is of current interest to rice farmers in the Sacramento Valley owing to its effectiveness against the rice water weevil, Lissorhoptrus oryzophilus Kuschel. This study aimed to describe the partitioning of etofenprox under simulated rice field conditions by determining its Henry's law constant (H) (an estimate of volatilization) and organic carbon-normalized soil-water distribution coefficient (K(oc)) at representative field temperatures. A comparison of etofenprox and lambda-cyhalothrin is presented using a level-1 fugacity model. Experimental determination of H revealed that etofenprox partitioned onto the apparatus walls and did not significantly volatilize; the maximum value of H was estimated to be 6.81 x 10(-1) Pa m(3) mol(-1) at 25 degrees C, based on its air and water method detection limits. Calculated values for H ranged from 5.6 x 10(-3) Pa m(3) mol(-1) at 5 degrees C to 2.9 x 10(-1) Pa m(3) mol(-1) at 40 degrees C, based on estimated solubility and vapor pressure values at various temperatures. Log K(oc) values (at 25 degrees C) were experimentally determined to be 6.0 and 6.4 for Princeton and Richvale rice field soils, respectively, and were very similar to the values for other pyrethroids. Finally, temperature appears to have little influence on etofenprox sorption, as the log K(oc) for the Princeton soil at 35 degrees C was 6.1. High sorption coefficients and relatively insignificant desorption and volatilization of etofenprox suggest that its insolubility drives it to partition from water by sorbing to soils with high affinity. Offsite movement is unlikely unless transported in a bound state on suspended sediments.

Removal of pharmaceuticals, perfluoroalkyl substances and other micropollutants from wastewater using lignite, Xylit, sand, granular activated carbon (GAC) and GAC+Polonite® in column tests - Role of physicochemical properties.

PubMed

Rostvall, Ande; Zhang, Wen; Dürig, Wiebke; Renman, Gunno; Wiberg, Karin; Ahrens, Lutz; Gago-Ferrero, Pablo

2018-06-15

This study evaluated the performance of five different sorbents (granular activated carbon (GAC), GAC + Polonite ® (GAC + P), Xylit, lignite and sand) for a set of 83 micropollutants (MPs) (pharmaceuticals, perfluoroalkyl substances (PFASs), personal care products, artificial sweeteners, parabens, pesticide, stimulants), together representing a wide range of physicochemical properties. Treatment with GAC and GAC + P provided the highest removal efficiencies, with average values above 97%. Removal rates were generally lower for Xylit (on average 74%) and lignite (on average 68%), although they proved to be highly efficient for a few individual MPs. The average removal efficiency for sand was only 47%. It was observed that the MPs behaved differently depending on their physicochemical properties. The physicochemical properties of PFASs (i.e. molecular weight, topological molecular surface area, log octanol water partition coefficient (K ow ) and distribution coefficient between octanol and water (log D)) were positively correlated to observed removal efficiency for the sorbents Xylit, lignite and sand (p < 0.05), indicating a strong influence of perfluorocarbon chain length and associated hydrophobic characteristics. In contrast, for the other MPs the ratio between apolar and polar surface area (SA/SP) was positively correlated with the removal efficiency, indicating that hydrophobic adsorption may be a key feature of their sorption mechanisms. GAC showed to be the most promising filter medium to improve the removal of MPs in on-site sewage treatment facilities. However, more studies are needed to evaluate the removal of MPs in field trials. Copyright © 2018 Elsevier Ltd. All rights reserved.

Universal Distribution of Litter Decay Rates

NASA Astrophysics Data System (ADS)

Forney, D. C.; Rothman, D. H.

2008-12-01

Degradation of litter is the result of many physical, chemical and biological processes. The high variability of these processes likely accounts for the progressive slowdown of decay with litter age. This age dependence is commonly thought to result from the superposition of processes with different decay rates k. Here we assume an underlying continuous yet unknown distribution p(k) of decay rates [1]. To seek its form, we analyze the mass-time history of 70 LIDET [2] litter data sets obtained under widely varying conditions. We construct a regularized inversion procedure to find the best fitting distribution p(k) with the least degrees of freedom. We find that the resulting p(k) is universally consistent with a lognormal distribution, i.e.~a Gaussian distribution of log k, characterized by a dataset-dependent mean and variance of log k. This result is supported by a recurring observation that microbial populations on leaves are log-normally distributed [3]. Simple biological processes cause the frequent appearance of the log-normal distribution in ecology [4]. Environmental factors, such as soil nitrate, soil aggregate size, soil hydraulic conductivity, total soil nitrogen, soil denitrification, soil respiration have been all observed to be log-normally distributed [5]. Litter degradation rates depend on many coupled, multiplicative factors, which provides a fundamental basis for the lognormal distribution. Using this insight, we systematically estimated the mean and variance of log k for 512 data sets from the LIDET study. We find the mean strongly correlates with temperature and precipitation, while the variance appears to be uncorrelated with main environmental factors and is thus likely more correlated with chemical composition and/or ecology. Results indicate the possibility that the distribution in rates reflects, at least in part, the distribution of microbial niches. [1] B. P. Boudreau, B.~R. Ruddick, American Journal of Science,291, 507, (1991). [2] M. Harmon, Forest Science Data Bank: TD023 [Database]. LTER Intersite Fine Litter Decomposition Experiment (LIDET): Long-Term Ecological Research, (2007). [3] G.~A. Beattie, S.~E. Lindow, Phytopathology 89, 353 (1999). [4] R.~A. May, Ecology and Evolution of Communities/, A pattern of Species Abundance and Diversity, 81 (1975). [5] T.~B. Parkin, J.~A. Robinson, Advances in Soil Science 20, Analysis of Lognormal Data, 194 (1992).

Correlation of lithologic and sonic logs from the COST No. B-2 well with seismic reflection data

USGS Publications Warehouse

King, K.C.

1979-01-01

The purpose of this study was to correlate events recorded on seismic records with changes in lithology recorded from sample descriptions from the Continental Offshore Stratigraphic Test (COST) No. B-2 well.  The well is located on the U.S. mid-Atlantic Outer Continental Shelf about 146 km east of Atlantic City, N.J. (see location map).  Lithologic data are summarized from the sample descriptions of Smith and others (1976).  Sonic travel times were read at 0.15 m intervals in the well using a long-space sonic logging tool.  Interval velocities, reflection coefficients and a synthetic seismogram were calculated from the sonic log.

First Test of Stochastic Growth Theory for Langmuir Waves in Earth's Foreshock

NASA Technical Reports Server (NTRS)

Cairns, Iver H.; Robinson, P. A.

1997-01-01

This paper presents the first test of whether stochastic growth theory (SGT) can explain the detailed characteristics of Langmuir-like waves in Earth's foreshock. A period with unusually constant solar wind magnetic field is analyzed. The observed distributions P(logE) of wave fields E for two intervals with relatively constant spacecraft location (DIFF) are shown to agree well with the fundamental prediction of SGT, that P(logE) is Gaussian in log E. This stochastic growth can be accounted for semi-quantitatively in terms of standard foreshock beam parameters and a model developed for interplanetary type III bursts. Averaged over the entire period with large variations in DIFF, the P(logE) distribution is a power-law with index approximately -1; this is interpreted in terms of convolution of intrinsic, spatially varying P(logE) distributions with a probability function describing ISEE's residence time at a given DIFF. Wave data from this interval thus provide good observational evidence that SGT can sometimes explain the clumping, burstiness, persistence, and highly variable fields of the foreshock Langmuir-like waves.

First test of stochastic growth theory for Langmuir waves in Earth's foreshock

NASA Astrophysics Data System (ADS)

Cairns, Iver H.; Robinson, P. A.

This paper presents the first test of whether stochastic growth theory (SGT) can explain the detailed characteristics of Langmuir-like waves in Earth's foreshock. A period with unusually constant solar wind magnetic field is analyzed. The observed distributions P(log E) of wave fields E for two intervals with relatively constant spacecraft location (DIFF) are shown to agree well with the fundamental prediction of SGT, that P(log E) is Gaussian in log E. This stochastic growth can be accounted for semi-quantitatively in terms of standard foreshock beam parameters and a model developed for interplanetary type III bursts. Averaged over the entire period with large variations in DIFF, the P(log E) distribution is a power-law with index ˜ -1 this is interpreted in terms of convolution of intrinsic, spatially varying P(log E) distributions with a probability function describing ISEE's residence time at a given DIFF. Wave data from this interval thus provide good observational evidence that SGT can sometimes explain the clumping, burstiness, persistence, and highly variable fields of the foreshock Langmuir-like waves.

Modelling of plasma-based dry reforming: how do uncertainties in the input data affect the calculation results?

NASA Astrophysics Data System (ADS)

Wang, Weizong; Berthelot, Antonin; Zhang, Quanzhi; Bogaerts, Annemie

2018-05-01

One of the main issues in plasma chemistry modeling is that the cross sections and rate coefficients are subject to uncertainties, which yields uncertainties in the modeling results and hence hinders the predictive capabilities. In this paper, we reveal the impact of these uncertainties on the model predictions of plasma-based dry reforming in a dielectric barrier discharge. For this purpose, we performed a detailed uncertainty analysis and sensitivity study. 2000 different combinations of rate coefficients, based on the uncertainty from a log-normal distribution, are used to predict the uncertainties in the model output. The uncertainties in the electron density and electron temperature are around 11% and 8% at the maximum of the power deposition for a 70% confidence level. Still, this can have a major effect on the electron impact rates and hence on the calculated conversions of CO2 and CH4, as well as on the selectivities of CO and H2. For the CO2 and CH4 conversion, we obtain uncertainties of 24% and 33%, respectively. For the CO and H2 selectivity, the corresponding uncertainties are 28% and 14%, respectively. We also identify which reactions contribute most to the uncertainty in the model predictions. In order to improve the accuracy and reliability of plasma chemistry models, we recommend using only verified rate coefficients, and we point out the need for dedicated verification experiments.

The snake geothermal drilling project. Innovative approaches to geothermal exploration

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shervais, John W.; Evans, James P.; Liberty, Lee M.

2014-02-21

The goal of our project was to test innovative technologies using existing and new data, and to ground-truth these technologies using slim-hole core technology. The slim-hole core allowed us to understand subsurface stratigraphy and alteration in detail, and to correlate lithologies observed in core with surface based geophysical studies. Compiled data included geologic maps, volcanic vent distribution, structural maps, existing well logs and temperature gradient logs, groundwater temperatures, and geophysical surveys (resistivity, magnetics, gravity). New data included high-resolution gravity and magnetic surveys, high-resolution seismic surveys, three slimhole test wells, borehole wireline logs, lithology logs, water chemistry, alteration mineralogy, fracture distribution,more » and new thermal gradient measurements.« less

Explorations in statistics: the log transformation.

PubMed

Curran-Everett, Douglas

2018-06-01

Learning about statistics is a lot like learning about science: the learning is more meaningful if you can actively explore. This thirteenth installment of Explorations in Statistics explores the log transformation, an established technique that rescales the actual observations from an experiment so that the assumptions of some statistical analysis are better met. A general assumption in statistics is that the variability of some response Y is homogeneous across groups or across some predictor variable X. If the variability-the standard deviation-varies in rough proportion to the mean value of Y, a log transformation can equalize the standard deviations. Moreover, if the actual observations from an experiment conform to a skewed distribution, then a log transformation can make the theoretical distribution of the sample mean more consistent with a normal distribution. This is important: the results of a one-sample t test are meaningful only if the theoretical distribution of the sample mean is roughly normal. If we log-transform our observations, then we want to confirm the transformation was useful. We can do this if we use the Box-Cox method, if we bootstrap the sample mean and the statistic t itself, and if we assess the residual plots from the statistical model of the actual and transformed sample observations.

On generalisations of the log-Normal distribution by means of a new product definition in the Kapteyn process

NASA Astrophysics Data System (ADS)

Duarte Queirós, Sílvio M.

2012-07-01

We discuss the modification of the Kapteyn multiplicative process using the q-product of Borges [E.P. Borges, A possible deformed algebra and calculus inspired in nonextensive thermostatistics, Physica A 340 (2004) 95]. Depending on the value of the index q a generalisation of the log-Normal distribution is yielded. Namely, the distribution increases the tail for small (when q<1) or large (when q>1) values of the variable upon analysis. The usual log-Normal distribution is retrieved when q=1, which corresponds to the traditional Kapteyn multiplicative process. The main statistical features of this distribution as well as related random number generators and tables of quantiles of the Kolmogorov-Smirnov distance are presented. Finally, we illustrate the validity of this scenario by describing a set of variables of biological and financial origin.

Estimating consumer familiarity with health terminology: a context-based approach.

PubMed

Zeng-Treitler, Qing; Goryachev, Sergey; Tse, Tony; Keselman, Alla; Boxwala, Aziz

2008-01-01

Effective health communication is often hindered by a "vocabulary gap" between language familiar to consumers and jargon used in medical practice and research. To present health information to consumers in a comprehensible fashion, we need to develop a mechanism to quantify health terms as being more likely or less likely to be understood by typical members of the lay public. Prior research has used approaches including syllable count, easy word list, and frequency count, all of which have significant limitations. In this article, we present a new method that predicts consumer familiarity using contextual information. The method was applied to a large query log data set and validated using results from two previously conducted consumer surveys. We measured the correlation between the survey result and the context-based prediction, syllable count, frequency count, and log normalized frequency count. The correlation coefficient between the context-based prediction and the survey result was 0.773 (p < 0.001), which was higher than the correlation coefficients between the survey result and the syllable count, frequency count, and log normalized frequency count (p < or = 0.012). The context-based approach provides a good alternative to the existing term familiarity assessment methods.

Development and evaluation of predictive model for bovine serum albumin-water partition coefficients of neutral organic chemicals.

PubMed

Ma, Guangcai; Yuan, Quan; Yu, Haiying; Lin, Hongjun; Chen, Jianrong; Hong, Huachang

2017-04-01

The binding of organic chemicals to serum albumin can significantly reduce their unbound concentration in blood and affect their biological reactions. In this study, we developed a new QSAR model for bovine serum albumin (BSA) - water partition coefficients (K BSA/W ) of neutral organic chemicals with large structural variance, logK BSA/W values covering 3.5 orders of magnitude (1.19-4.76). All chemical geometries were optimized by semi-empirical PM6 algorithm. Several quantum chemical parameters that reflect various intermolecular interactions as well as hydrophobicity were selected to develop QSAR model. The result indicates the regression model derived from logK ow , the most positive net atomic charges on an atom, Connolly solvent excluded volume, polarizability, and Abraham acidity could explain the partitioning mechanism of organic chemicals between BSA and water. The simulated external validation and cross validation verifies the developed model has good statistical robustness and predictive ability, thus can be used to estimate the logK BSA/W values for chemicals in application domain, accordingly to provide basic data for the toxicity assessment of the chemicals. Copyright © 2016 Elsevier Inc. All rights reserved.

Log-Normal Turbulence Dissipation in Global Ocean Models

NASA Astrophysics Data System (ADS)

Pearson, Brodie; Fox-Kemper, Baylor

2018-03-01

Data from turbulent numerical simulations of the global ocean demonstrate that the dissipation of kinetic energy obeys a nearly log-normal distribution even at large horizontal scales O (10 km ) . As the horizontal scales of resolved turbulence are larger than the ocean is deep, the Kolmogorov-Yaglom theory for intermittency in 3D homogeneous, isotropic turbulence cannot apply; instead, the down-scale potential enstrophy cascade of quasigeostrophic turbulence should. Yet, energy dissipation obeys approximate log-normality—robustly across depths, seasons, regions, and subgrid schemes. The distribution parameters, skewness and kurtosis, show small systematic departures from log-normality with depth and subgrid friction schemes. Log-normality suggests that a few high-dissipation locations dominate the integrated energy and enstrophy budgets, which should be taken into account when making inferences from simplified models and inferring global energy budgets from sparse observations.

Short communication: bulk tank total bacterial count in dairy sheep: factors of variation and relationship with somatic cell count.

PubMed

Gonzalo, C; Carriedo, J A; Beneitez, E; Juárez, M T; De La Fuente, L F; San Primitivo, F

2006-02-01

A total of 9,353 records for bulk tank total bacterial count (TBC) were obtained over 1 yr from 315 dairy ewe flocks belonging to the Sheep Improvement Consortium (CPO) in Castilla-León (Spain). Analysis of variance showed significant effects of flock, breed, month within flock, dry therapy, milking type and installation, and logSCC on logTBC. Flock and month within flock were important variation factors as they accounted for 22.0 and 22.1% of the variance, respectively. Considerable repeatability values were obtained for both random factors. Hand milking and bucket-milking machines elicited highest logTBC (5.31), whereas parlor systems with looped milkline (5.01) elicited the lowest logTBC. The implementation of dry therapy practice (5.12) showed significantly lower logTBC than when not used (5.25). Variability in logTBC among breeds ranged from 5.24 (Awassi) to 5.07 (Churra). However, clinical outbreaks of contagious agalactia did not increase TBC significantly. A statistically significant relationship was found between logTBC and logSCC, the correlation coefficient between the variables being r = 0.23. Programs for improving milk hygiene should be implemented for both total bacterial count and somatic cell count variables at the same time.

Body Fat Distribution Ratios and Obstructive Sleep Apnea Severity in Youth With Obesity.

PubMed

Glicksman, Amy; Hadjiyannakis, Stasia; Barrowman, Nicholas; Walker, Scott; Hoey, Lynda; Katz, Sherri Lynne

2017-04-15

Obesity and regional fat distribution, measured by neck fat mass percentage using dual-energy X-ray absorptiometry (DXA), correlate with obstructive sleep apnea (OSA) severity in adults. In obese children, neck-to-waist-circumference ratio predicts OSA. This study examined associations between body fat percentage and distribution and sleep-disordered breathing (SDB) severity in obese youth, measured with DXA. Cross-sectional retrospective study conducted at a tertiary children's hospital. Participants were aged 6 to 18 years with obesity (body mass index [BMI] > 99th percentile [BMI z-score 2.35] or > 95th percentile with comorbidity). They underwent polysomnography and DXA to quantify body fat percentage and distribution ratios (neck-to-abdominal fat percentage [NAF % ratio]). SDB was defined as apnea-hypopnea index (AHI) > 5 and OSA as obstructive AHI (OAHI) > 1 event/h. Relationships of BMI z-score and NAF % ratio to log AHI and log OAHI were evaluated. Thirty individuals participated; 18 male; median age 14.1 years. Twenty-four individuals had BMI z-scores > 2.35. Ten had AHI > 5 events/h. NAF % ratio was significantly associated with log AHI in males and with log OAHI in all, whereas total fat mass percent was not. The association between log OAHI and NAF % ratio was significant in males, but not females. NAF % ratio was significantly associated with log OAHI in those with BMI z-score above 2.35. NAF % ratio was associated with OSA severity in males and youth with BMI > 99th percentile; however, total fat mass percentage was not, suggesting that body fat distribution is associated with OSA risk in youth. © 2017 American Academy of Sleep Medicine

Actual distribution of Cronobacter spp. in industrial batches of powdered infant formula and consequences for performance of sampling strategies.

PubMed

Jongenburger, I; Reij, M W; Boer, E P J; Gorris, L G M; Zwietering, M H

2011-11-15

The actual spatial distribution of microorganisms within a batch of food influences the results of sampling for microbiological testing when this distribution is non-homogeneous. In the case of pathogens being non-homogeneously distributed, it markedly influences public health risk. This study investigated the spatial distribution of Cronobacter spp. in powdered infant formula (PIF) on industrial batch-scale for both a recalled batch as well a reference batch. Additionally, local spatial occurrence of clusters of Cronobacter cells was assessed, as well as the performance of typical sampling strategies to determine the presence of the microorganisms. The concentration of Cronobacter spp. was assessed in the course of the filling time of each batch, by taking samples of 333 g using the most probable number (MPN) enrichment technique. The occurrence of clusters of Cronobacter spp. cells was investigated by plate counting. From the recalled batch, 415 MPN samples were drawn. The expected heterogeneous distribution of Cronobacter spp. could be quantified from these samples, which showed no detectable level (detection limit of -2.52 log CFU/g) in 58% of samples, whilst in the remainder concentrations were found to be between -2.52 and 2.75 log CFU/g. The estimated average concentration in the recalled batch was -2.78 log CFU/g and a standard deviation of 1.10 log CFU/g. The estimated average concentration in the reference batch was -4.41 log CFU/g, with 99% of the 93 samples being below the detection limit. In the recalled batch, clusters of cells occurred sporadically in 8 out of 2290 samples of 1g taken. The two largest clusters contained 123 (2.09 log CFU/g) and 560 (2.75 log CFU/g) cells. Various sampling strategies were evaluated for the recalled batch. Taking more and smaller samples and keeping the total sampling weight constant, considerably improved the performance of the sampling plans to detect such a type of contaminated batch. Compared to random sampling, stratified random sampling improved the probability to detect the heterogeneous contamination. Copyright © 2011 Elsevier B.V. All rights reserved.

Attenuation of ground-motion spectral amplitudes in southeastern Australia

USGS Publications Warehouse

Allen, T.I.; Cummins, P.R.; Dhu, T.; Schneider, J.F.

2007-01-01

A dataset comprising some 1200 weak- and strong-motion records from 84 earthquakes is compiled to develop a regional ground-motion model for southeastern Australia (SEA). Events were recorded from 1993 to 2004 and range in size from moment magnitude 2.0 ??? M ??? 4.7. The decay of vertical-component Fourier spectral amplitudes is modeled by trilinear geometrical spreading. The decay of low-frequency spectral amplitudes can be approximated by the coefficient of R-1.3 (where R is hypocentral distance) within 90 km of the seismic source. From approximately 90 to 160 km, we observe a transition zone in which the seismic coda are affected by postcritical reflections from midcrustal and Moho discontinuities. In this hypocentral distance range, geometrical spreading is approximately R+0.1. Beyond 160 km, low-frequency seismic energy attenuates rapidly with source-receiver distance, having a geometrical spreading coefficient of R-1.6. The associated regional seismic-quality factor can be expressed by the polynomial: log Q(f) = 3.66 - 1.44 log f + 0.768 (log f)2 + 0.058 (log f)3 for frequencies 0.78 ??? f ??? 19.9 Hz. Fourier spectral amplitudes, corrected for geometrical spreading and anelastic attenuation, are regressed with M to obtain quadratic source scaling coefficients. Modeled vertical-component displacement spectra fit the observed data well. Amplitude residuals are, on average, relatively small and do not vary with hypocentral distance. Predicted source spectra (i.e., at R = 1 km) are consistent with eastern North American (ENA) Models at low frequencies (f less than approximately 2 Hz) indicating that moment magnitudes calculated for SEA earthquakes are consistent with moment magnitude scales used in ENA over the observed magnitude range. The models presented represent the first spectral ground-motion prediction equations develooed for the southeastern Australian region. This work provides a useful framework for the development of regional ground-motion relations for earthquake hazard and risk assessment in SEA.

Field estimates of polyurethane foam - air partition coefficients for hexachlorobenzene, alpha-hexachlorocyclohexane and bromoanisoles.

PubMed

Bidleman, Terry F; Nygren, Olle; Tysklind, Mats

2016-09-01

Partition coefficients of gaseous semivolatile organic compounds (SVOCs) between polyurethane foam (PUF) and air (KPA) are needed in the estimation of sampling rates for PUF disk passive air samplers. We determined KPA in field experiments by conducting long-term (24-48 h) air sampling to saturate PUF traps and shorter runs (2-4 h) to measure air concentrations. Sampling events were done at daily mean temperatures ranging from 1.9 to 17.5 °C. Target compounds were hexachlorobenzene (HCB), alpha-hexachlorocyclohexane (α-HCH), 2,4-dibromoanisole (2,4-DiBA) and 2,4,6-tribromoanisole (2,4,6-TriBA). KPA (mL g(-1)) was calculated from quantities on the PUF traps at saturation (ng g(-1)) divided by air concentrations (ng mL(-1)). Enthalpies of PUF-to-air transfer (ΔHPA, kJ mol(-1)) were determined from the slopes of log KPA/mL g(-1) versus 1/T(K) for HCB and the bromoanisoles, KPA of α-HCH was measured only at 14.3 to 17.5 °C and ΔHPA was not determined. Experimental log KPA/mL g(-1) at 15 °C were HCB = 7.37; α-HCH = 8.08; 2,4-DiBA = 7.26 and 2,4,6-TriBA = 7.26. Experimental log KPA/mL g(-1) were compared with predictions based on an octanol-air partition coefficient (log KOA) model (Shoeib and Harner, 2002a) and a polyparameter linear free relationship (pp-LFER) model (Kamprad and Goss, 2007) using different sets of solute parameters. Predicted KP values varied by factors of 3 to over 30, depending on the compound and the model. Such discrepancies provide incentive for experimental measurements of KPA for other SVOCs. Copyright © 2016 Elsevier Ltd. All rights reserved.

The Spontaneous Ray Log: A New Aid for Constructing Pseudo-Synthetic Seismograms

NASA Astrophysics Data System (ADS)

Quadir, Adnan; Lewis, Charles; Rau, Ruey-Juin

2018-02-01

Conventional synthetic seismograms for hydrocarbon exploration combine the sonic and density logs, whereas pseudo-synthetic seismograms are constructed with a density log plus a resistivity, neutron, gamma ray, or rarely a spontaneous potential log. Herein, we introduce a new technique for constructing a pseudo-synthetic seismogram by combining the gamma ray (GR) and self-potential (SP) logs to produce the spontaneous ray (SR) log. Three wells, each of which consisted of more than 1000 m of carbonates, sandstones, and shales, were investigated; each well was divided into 12 Groups based on formation tops, and the Pearson product-moment correlation coefficient (PCC) was calculated for each "Group" from each of the GR, SP, and SR logs. The highest PCC-valued log curves for each Group were then combined to produce a single log whose values were cross-plotted against the reference well's sonic ITT values to determine a linear transform for producing a pseudo-sonic (PS) log and, ultimately, a pseudo-synthetic seismogram. The range for the Nash-Sutcliffe efficiency (NSE) acceptable value for the pseudo-sonic logs of three wells was 78-83%. This technique was tested on three wells, one of which was used as a blind test well, with satisfactory results. The PCC value between the composite PS (SR) log with low-density correction and the conventional sonic (CS) log was 86%. Because of the common occurrence of spontaneous potential and gamma ray logs in many of the hydrocarbon basins of the world, this inexpensive and straightforward technique could hold significant promise in areas that are in need of alternate ways to create pseudo-synthetic seismograms for seismic reflection interpretation.

MALDI imaging facilitates new topical drug development process by determining quantitative skin distribution profiles.

PubMed

Bonnel, David; Legouffe, Raphaël; Eriksson, André H; Mortensen, Rasmus W; Pamelard, Fabien; Stauber, Jonathan; Nielsen, Kim T

2018-04-01

Generation of skin distribution profiles and reliable determination of drug molecule concentration in the target region are crucial during the development process of topical products for treatment of skin diseases like psoriasis and atopic dermatitis. Imaging techniques like mass spectrometric imaging (MSI) offer sufficient spatial resolution to generate meaningful distribution profiles of a drug molecule across a skin section. In this study, we use matrix-assisted laser desorption/ionization mass spectrometry imaging (MALDI-MSI) to generate quantitative skin distribution profiles based on tissue extinction coefficient (TEC) determinations of four different molecules in cross sections of human skin explants after topical administration. The four drug molecules: roflumilast, tofacitinib, ruxolitinib, and LEO 29102 have different physicochemical properties. In addition, tofacitinib was administrated in two different formulations. The study reveals that with MALDI-MSI, we were able to observe differences in penetration profiles for both the four drug molecules and the two formulations and thereby demonstrate its applicability as a screening tool when developing a topical drug product. Furthermore, the study reveals that the sensitivity of the MALDI-MSI techniques appears to be inversely correlated to the drug molecules' ability to bind to the surrounding tissues, which can be estimated by their Log D values. Graphical abstract.

The distribution of dry matter growth between shoot and roots in loblolly pine

Treesearch

F. Thomas Ledig; F. Herbert Bormann; Karl F. Wenger

1970-01-01

The allometric relationship, log (y) = a + k•log (x)-where x is one plant organ (e g., dry weight of roots) and y is another (e.g., dry weight of shoot)-was used to study the relative distribution of growth within loblolly pine seedlings. The relative...

A CORRELATION BETWEEN RADIATION TOLERANCE AND NUCLEAR SURFACE AREA

DOE Office of Scientific and Technical Information (OSTI.GOV)

Iversen, S.

1962-09-22

Sparrow and Miksche (Science, 134:282) determined the dose (r/day) required to produce severe growth inhibition in 23 species of plants and found a linear relationship between log nuclear volume and log dose. The following equations hold for 6 species: log nuclear volume - 4.42 -0.82 log dose and log nuclear volume = 1.66 + 0.66 log (DNA content). If all the nuclear DNA is distributed in two peripheral zones, the equations also hold: 2(log nuclear surface area) - 1.33(log nuclear volume) - 2.21 + 0.88 log(DNA content) and 5.88-- 1.09 log dose. For the 23 species, the equation was obtained:more » 2(log nuclear surface area) = 5.41 -- 0.97 log dose. All the slopes are close to the expected value of 1.00. (D.L.C.)« less

Log N-log S in inconclusive

NASA Technical Reports Server (NTRS)

Klebesadel, R. W.; Fenimore, E. E.; Laros, J.

1983-01-01

The log N-log S data acquired by the Pioneer Venus Orbiter Gamma Burst Detector (PVO) are presented and compared to similar data from the Soviet KONUS experiment. Although the PVO data are consistent with and suggestive of a -3/2 power law distribution, the results are not adequate at this state of observations to differentiate between a -3/2 and a -1 power law slope.

Lumber yield from sitka spruce in southeastern Alaska.

Treesearch

Paul H. Lane; Richard O. Jr. Woodfin; John W. Henley; Marlin E. Plank

1972-01-01

A representative sample of 400 mature, Sitka spruce, sawtimber trees from throughout southeastern Alaska produced 1,009 commercial saw logs that were sawn at Wrangell, Alaska. The distribution of these saw logs by log grade was: 3 percent Select, 7 percent No. 1, 43 percent No. 2, and 47 percent No. 3. The total net log scale (Scribner) was 774,000 board feet. A total...

Detecting trends in raptor counts: power and type I error rates of various statistical tests

USGS Publications Warehouse

Hatfield, J.S.; Gould, W.R.; Hoover, B.A.; Fuller, M.R.; Lindquist, E.L.

1996-01-01

We conducted simulations that estimated power and type I error rates of statistical tests for detecting trends in raptor population count data collected from a single monitoring site. Results of the simulations were used to help analyze count data of bald eagles (Haliaeetus leucocephalus) from 7 national forests in Michigan, Minnesota, and Wisconsin during 1980-1989. Seven statistical tests were evaluated, including simple linear regression on the log scale and linear regression with a permutation test. Using 1,000 replications each, we simulated n = 10 and n = 50 years of count data and trends ranging from -5 to 5% change/year. We evaluated the tests at 3 critical levels (alpha = 0.01, 0.05, and 0.10) for both upper- and lower-tailed tests. Exponential count data were simulated by adding sampling error with a coefficient of variation of 40% from either a log-normal or autocorrelated log-normal distribution. Not surprisingly, tests performed with 50 years of data were much more powerful than tests with 10 years of data. Positive autocorrelation inflated alpha-levels upward from their nominal levels, making the tests less conservative and more likely to reject the null hypothesis of no trend. Of the tests studied, Cox and Stuart's test and Pollard's test clearly had lower power than the others. Surprisingly, the linear regression t-test, Collins' linear regression permutation test, and the nonparametric Lehmann's and Mann's tests all had similar power in our simulations. Analyses of the count data suggested that bald eagles had increasing trends on at least 2 of the 7 national forests during 1980-1989.

A rapidly equilibrating, thin film, passive water sampler for organic contaminants; characterization and field testing.

PubMed

St George, Tiffany; Vlahos, Penny; Harner, Tom; Helm, Paul; Wilford, Bryony

2011-02-01

Improving methods for assessing the spatial and temporal resolution of organic compound concentrations in marine environments is important to the sustainable management of our coastal systems. Here we evaluate the use of ethylene vinyl acetate (EVA) as a candidate polymer for thin-film passive sampling in waters of marine environments. Log K(EVA-W) partition coefficients correlate well (r(2) = 0.87) with Log K(OW) values for selected pesticides and polychlorinated biphenyls (PCBs) where Log K(EVA-W) = 1.04 Log K(OW) + 0.22. EVA is a suitable polymer for passive sampling due to both its high affinity for organic compounds and its ease of coating at sub-micron film thicknesses on various substrates. Twelve-day field deployments were effective in detecting target compounds with good precision making EVA a potential multi-media fugacity meter. Published by Elsevier Ltd.

Bioconcentration of chlorinated hydrocarbons from sediment by oligochaetes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Connell, D.W.; Bowman, M.; Hawker, D.W.

1988-12-01

Previously published data on the accumulation of 15 chlorinated hydrocarbons from sediment by oligochaetes have been interpreted on the basis of bioconcentration from interstitial water. Calculation of the interstitial water concentration allowed determination of uptake and clearance rate constants together with bioconcentration factors (KB) for these compounds. These three factors each exhibited a systematic relationship to the octanol/water partition coefficient (KOW). The log KB versus log KOW relationship was roughly linear over the log KOW range from 4.4 to 6.4 and displayed an increasing nonlinear deviation for log KOW values greater than 6.4. These relationships are qualitatively similar to thosemore » established for other aquatic organisms where bioconcentration from water was the mechanism involved. This suggests that interstitial water may be the phase from which lipophilic compounds in sediment are bioconcentrated by oligochaetes. An expression relating the bioconcentration factor to the biotic concentration and various sediment characteristics has also been developed.« less

Atomic Data and Spectral Line Intensities for Ne III

NASA Technical Reports Server (NTRS)

Bhatia, A. K.; Thomas, R. J.; Landi, E.; Fisher, Richard R. (Technical Monitor)

2001-01-01

Electron impact collision strengths, energy levels, oscillator strengths and spontaneous radiative decay rates are calculated for Ne III. The configurations used are 2s(sup 2) 2p(sup 4),2s2p(sup 5),2s(sup 2) 2p(sup 3)3s, and 2s(sup 2)3p(sup 3)3d giving rise to 57 fine-structure levels in intermediate coupling. Collision strengths are calculated at five incident energies, 5, 10, 15, 20, and 25 Ry. Excitation rate coefficients are calculated by assuming a Maxwellian electron velocity distribution at an electron temperature of logT,(K)=5.0, corresponding to maximum abundance of Ne III. Using the excitation rate coefficients and the radiative transition rates, statistical equilibrium equations for level populations are solved at electron densities covering the range of 10(exp 8)-10(exp 14) per cubic centimeter. Relative spectral line intensities are calculated. Proton excitation rates between the lowest three levels have been included in the statistical equilibrium equations. The predicted Ne III line intensities are compared with SERTS rocket measurements of a solar active region and of a laboratory EUV light source.

Narrow log-periodic modulations in non-Markovian random walks

NASA Astrophysics Data System (ADS)

Diniz, R. M. B.; Cressoni, J. C.; da Silva, M. A. A.; Mariz, A. M.; de Araújo, J. M.

2017-12-01

What are the necessary ingredients for log-periodicity to appear in the dynamics of a random walk model? Can they be subtle enough to be overlooked? Previous studies suggest that long-range damaged memory and negative feedback together are necessary conditions for the emergence of log-periodic oscillations. The role of negative feedback would then be crucial, forcing the system to change direction. In this paper we show that small-amplitude log-periodic oscillations can emerge when the system is driven by positive feedback. Due to their very small amplitude, these oscillations can easily be mistaken for numerical finite-size effects. The models we use consist of discrete-time random walks with strong memory correlations where the decision process is taken from memory profiles based either on a binomial distribution or on a delta distribution. Anomalous superdiffusive behavior and log-periodic modulations are shown to arise in the large time limit for convenient choices of the models parameters.

Well log characterization of natural gas-hydrates

USGS Publications Warehouse

Collett, Timothy S.; Lee, Myung W.

2012-01-01

In the last 25 years there have been significant advancements in the use of well-logging tools to acquire detailed information on the occurrence of gas hydrates in nature: whereas wireline electrical resistivity and acoustic logs were formerly used to identify gas-hydrate occurrences in wells drilled in Arctic permafrost environments, more advanced wireline and logging-while-drilling (LWD) tools are now routinely used to examine the petrophysical nature of gas-hydrate reservoirs and the distribution and concentration of gas hydrates within various complex reservoir systems. Resistivity- and acoustic-logging tools are the most widely used for estimating the gas-hydrate content (i.e., reservoir saturations) in various sediment types and geologic settings. Recent integrated sediment coring and well-log studies have confirmed that electrical-resistivity and acoustic-velocity data can yield accurate gas-hydrate saturations in sediment grain-supported (isotropic) systems such as sand reservoirs, but more advanced log-analysis models are required to characterize gas hydrate in fractured (anisotropic) reservoir systems. New well-logging tools designed to make directionally oriented acoustic and propagation-resistivity log measurements provide the data needed to analyze the acoustic and electrical anisotropic properties of both highly interbedded and fracture-dominated gas-hydrate reservoirs. Advancements in nuclear magnetic resonance (NMR) logging and wireline formation testing (WFT) also allow for the characterization of gas hydrate at the pore scale. Integrated NMR and formation testing studies from northern Canada and Alaska have yielded valuable insight into how gas hydrates are physically distributed in sediments and the occurrence and nature of pore fluids(i.e., free water along with clay- and capillary-bound water) in gas-hydrate-bearing reservoirs. Information on the distribution of gas hydrate at the pore scale has provided invaluable insight on the mechanisms controlling the formation and occurrence of gas hydrate in nature along with data on gas-hydrate reservoir properties (i.e., porosities and permeabilities) needed to accurately predict gas production rates for various gas-hydrate production schemes.

Determination of the partition coefficient between dissolved organic carbon and seawater using differential equilibrium kinetics.

PubMed

Kim, Du Yung; Kwon, Jung-Hwan

2018-05-04

Because the freely dissolved fraction of highly hydrophobic organic chemicals is bioavailable, knowing the partition coefficient between dissolved organic carbon and water (K DOCw ) is crucial to estimate the freely dissolved fraction from the total concentration. A kinetic method was developed to obtain K DOCw that required a shorter experimental time than equilibrium methods. The equilibrium partition coefficients of four polychlorinated biphenyls (PCBs) (2,4,4'-trichlorobiphenyl (PCB 28), 2,2',3,5'-tetrachlorobiphenyl (PCB 44), 2,2',4,5,5'-pentachlorobiphenyl (PCB 101), and 2,2',4,4',5,5'-hexachlorobiphenyl (PCB 153)) between dissolved organic carbon and seawater (K DOCsw ) were determined using seawater samples from the Korean coast. The log K DOCsw values of PCB 28 were measured by equilibrating PCB 28, the least hydrophobic congener, with seawater samples, and the values ranged from 6.60 to 7.20. For the more hydrophobic PCBs (PCB 44, PCB 101, and PCB 153), kinetic experiments were conducted to determine the sorption rate constants (k 2 ) and their log K DOCsw values were obtained by comparing their k 2 with that of PCB 28. The calculated log K DOCsw values were 6.57-7.35 for PCB 44, 6.23-7.44 for PCB 101, and 6.35-7.73 for PCB 153. The validity of the proposed method was further confirmed using three less hydrophobic polycyclic aromatic hydrocarbons. This kinetic method shortened the experimental time to obtain the K DOCsw values of the more hydrophobic PCBs, which did not reach phase equilibrium. Copyright © 2018 Elsevier Ltd. All rights reserved.

Fluctuations in email size

NASA Astrophysics Data System (ADS)

Matsubara, Yoshitsugu; Musashi, Yasuo

2017-12-01

The purpose of this study is to explain fluctuations in email size. We have previously investigated the long-term correlations between email send requests and data flow in the system log of the primary staff email server at a university campus, finding that email size frequency follows a power-law distribution with two inflection points, and that the power-law property weakens the correlation of the data flow. However, the mechanism underlying this fluctuation is not completely understood. We collected new log data from both staff and students over six academic years and analyzed the frequency distribution thereof, focusing on the type of content contained in the emails. Furthermore, we obtained permission to collect "Content-Type" log data from the email headers. We therefore collected the staff log data from May 1, 2015 to July 31, 2015, creating two subdistributions. In this paper, we propose a model to explain these subdistributions, which follow log-normal-like distributions. In the log-normal-like model, email senders -consciously or unconsciously- regulate the size of new email sentences according to a normal distribution. The fitting of the model is acceptable for these subdistributions, and the model demonstrates power-law properties for large email sizes. An analysis of the length of new email sentences would be required for further discussion of our model; however, to protect user privacy at the participating organization, we left this analysis for future work. This study provides new knowledge on the properties of email sizes, and our model is expected to contribute to the decision on whether to establish upper size limits in the design of email services.

Mathematical model of a smoldering log.

Treesearch

Fernando de Souza Costa; David Sandberg

2004-01-01

A mathematical model is developed describing the natural smoldering of logs. It is considered the steady one dimensional propagation of infinitesimally thin fronts of drying, pyrolysis, and char oxidation in a horizontal semi-infinite log. Expressions for the burn rates, distribution profiles of temperature, and positions of the drying, pyrolysis, and smoldering fronts...

Interannual consistency in fractal snow depth patterns at two Colorado mountain sites

Treesearch

Jeffrey S. Deems; Steven R. Fassnacht; Kelly J. Elder

2008-01-01

Fractal dimensions derived from log-log variograms are useful for characterizing spatial structure and scaling behavior in snow depth distributions. This study examines the temporal consistency of snow depth scaling features at two sites using snow depth distributions derived from lidar datasets collected in 2003 and 2005. The temporal snow accumulation patterns in...

Hardwood supply chain and the role of log brokers in 2012

Treesearch

Iris Montague; Adrienn Andersch; Jan Wiedenbeck; Urs Buehlmann

2013-01-01

The recent economic crisis has greatly affected how companies conduct business. To be competitive, companies had to make changes to their product lines, distribution channels, marketing, and overall business strategies. This study was conducted to describe and analyze the log supply component of the hardwood forest products distribution chain and to investigate changes...

Lipophilicity affects the pharmacokinetics and toxicity of local anaesthetic agents administered by caudal block.

PubMed

Nava-Ocampo, Alejandro A; Bello-Ramírez, Angélica M

2004-01-01

1. Drugs administered into the epidural space by caudal block are cleared by means of a process potentially affected by the lipophilic character of the compounds. 2. In the present study, we examined the relationship between the octanol-water partition coefficient (log Poct) and the time to reach the maximum plasma drug concentration (tmax) of lignocaine, bupivacaine and ropivacaine administered by caudal block in paediatric patients. We also examined the relationship between log Poct and the toxicity of these local anaesthetic agents in experimental models. The tmax and toxicity data were obtained from the literature. 3. Ropivacaine, with a log Poct of 2.9, exhibited a tmax of 61.6 min. The tmax of lignocaine, with a log Poct of 2.4, and bupivacaine, with a log Poct of with 3.4, were approximately 50% shorter than ropivacaine. At log Poct of approximately 3.0, the toxicity of these local anaesthetic agents was substantially increased. The relationship between log Poct and the convulsive effect in dogs was similar to the relationship between log Poct and the lethal dose in sheep. 4. With local anaesthetic agents, it appears that the relationship between log Poct and drug transfer from the epidural space to the blood stream is parabolic, being the slowest rate of transference at log Poct 3.0. Toxicity, due to plasma availability of these local anaesthetic agents, seems to be increased at log Poct equal or higher than 3.0 secondary to the highest transfer from plasma into the central nervous system.

Development of TLSER model and QSAR model for predicting partition coefficients of hydrophobic organic chemicals between low density polyethylene film and water.

PubMed

Liu, Huihui; Wei, Mengbi; Yang, Xianhai; Yin, Cen; He, Xiao

2017-01-01

Partition coefficients are vital parameters for measuring accurately the chemicals concentrations by passive sampling devices. Given the wide use of low density polyethylene (LDPE) film in passive sampling, we developed a theoretical linear solvation energy relationship (TLSER) model and a quantitative structure-activity relationship (QSAR) model for the prediction of the partition coefficient of chemicals between LDPE and water (K pew ). For chemicals with the octanol-water partition coefficient (log K ow ) <8, a TLSER model with V x (McGowan volume) and qA - (the most negative charge on O, N, S, X atoms) as descriptors was developed, but the model had relatively low determination coefficient (R 2 ) and cross-validated coefficient (Q 2 ). In order to further explore the theoretical mechanisms involved in the partition process, a QSAR model with four descriptors (MLOGP (Moriguchi octanol-water partition coeff.), P_VSA_s_3 (P_VSA-like on I-state, bin 3), Hy (hydrophilic factor) and NssO (number of atoms of type ssO)) was established, and statistical analysis indicated that the model had satisfactory goodness-of-fit, robustness and predictive ability. For chemicals with log K OW >8, a TLSER model with V x and a QSAR model with MLOGP as descriptor were developed. This is the first paper to explore the models for highly hydrophobic chemicals. The applicability domain of the models, characterized by the Euclidean distance-based method and Williams plot, covered a large number of structurally diverse chemicals, which included nearly all the common hydrophobic organic compounds. Additionally, through mechanism interpretation, we explored the structural features those governing the partition behavior of chemicals between LDPE and water. Copyright © 2016 Elsevier B.V. All rights reserved.

Foraging patterns in online searches.

PubMed

Wang, Xiangwen; Pleimling, Michel

2017-03-01

Nowadays online searches are undeniably the most common form of information gathering, as witnessed by billions of clicks generated each day on search engines. In this work we describe online searches as foraging processes that take place on the semi-infinite line. Using a variety of quantities like probability distributions and complementary cumulative distribution functions of step length and waiting time as well as mean square displacements and entropies, we analyze three different click-through logs that contain the detailed information of millions of queries submitted to search engines. Notable differences between the different logs reveal an increased efficiency of the search engines. In the language of foraging, the newer logs indicate that online searches overwhelmingly yield local searches (i.e., on one page of links provided by the search engines), whereas for the older logs the foraging processes are a combination of local searches and relocation phases that are power law distributed. Our investigation of click logs of search engines therefore highlights the presence of intermittent search processes (where phases of local explorations are separated by power law distributed relocation jumps) in online searches. It follows that good search engines enable the users to find the information they are looking for through a local exploration of a single page with search results, whereas for poor search engine users are often forced to do a broader exploration of different pages.

Foraging patterns in online searches

NASA Astrophysics Data System (ADS)

Wang, Xiangwen; Pleimling, Michel

2017-03-01

Nowadays online searches are undeniably the most common form of information gathering, as witnessed by billions of clicks generated each day on search engines. In this work we describe online searches as foraging processes that take place on the semi-infinite line. Using a variety of quantities like probability distributions and complementary cumulative distribution functions of step length and waiting time as well as mean square displacements and entropies, we analyze three different click-through logs that contain the detailed information of millions of queries submitted to search engines. Notable differences between the different logs reveal an increased efficiency of the search engines. In the language of foraging, the newer logs indicate that online searches overwhelmingly yield local searches (i.e., on one page of links provided by the search engines), whereas for the older logs the foraging processes are a combination of local searches and relocation phases that are power law distributed. Our investigation of click logs of search engines therefore highlights the presence of intermittent search processes (where phases of local explorations are separated by power law distributed relocation jumps) in online searches. It follows that good search engines enable the users to find the information they are looking for through a local exploration of a single page with search results, whereas for poor search engine users are often forced to do a broader exploration of different pages.

Prediction of soil organic carbon partition coefficients by soil column liquid chromatography.

PubMed

Guo, Rongbo; Liang, Xinmiao; Chen, Jiping; Wu, Wenzhong; Zhang, Qing; Martens, Dieter; Kettrup, Antonius

2004-04-30

To avoid the limitation of the widely used prediction methods of soil organic carbon partition coefficients (KOC) from hydrophobic parameters, e.g., the n-octanol/water partition coefficients (KOW) and the reversed phase high performance liquid chromatographic (RP-HPLC) retention factors, the soil column liquid chromatographic (SCLC) method was developed for KOC prediction. The real soils were used as the packing materials of RP-HPLC columns, and the correlations between the retention factors of organic compounds on soil columns (ksoil) and KOC measured by batch equilibrium method were studied. Good correlations were achieved between ksoil and KOC for three types of soils with different properties. All the square of the correlation coefficients (R2) of the linear regression between log ksoil and log KOC were higher than 0.89 with standard deviations of less than 0.21. In addition, the prediction of KOC from KOW and the RP-HPLC retention factors on cyanopropyl (CN) stationary phase (kCN) was comparatively evaluated for the three types of soils. The results show that the prediction of KOC from kCN and KOW is only applicable to some specific types of soils. The results obtained in the present study proved that the SCLC method is appropriate for the KOC prediction for different types of soils, however the applicability of using hydrophobic parameters to predict KOC largely depends on the properties of soil concerned.

Experimental determination of solvent-water partition coefficients and Abraham parameters for munition constituents.

PubMed

Liang, Yuzhen; Kuo, Dave T F; Allen, Herbert E; Di Toro, Dominic M

2016-10-01

There is concern about the environmental fate and effects of munition constituents (MCs). Polyparameter linear free energy relationships (pp-LFERs) that employ Abraham solute parameters can aid in evaluating the risk of MCs to the environment. However, poor predictions using pp-LFERs and ABSOLV estimated Abraham solute parameters are found for some key physico-chemical properties. In this work, the Abraham solute parameters are determined using experimental partition coefficients in various solvent-water systems. The compounds investigated include hexahydro-1,3,5-trinitro-1,3,5-triazacyclohexane (RDX), octahydro-1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane (HMX), hexahydro-1-nitroso-3,5-dinitro-1,3,5-triazine (MNX), hexahydro-1,3,5-trinitroso-1,3,5-triazine (TNX), hexahydro-1,3-dinitroso-5- nitro-1,3,5-triazine (DNX), 2,4,6-trinitrotoluene (TNT), 1,3,5-trinitrobenzene (TNB), and 4-nitroanisole. The solvents in the solvent-water systems are hexane, dichloromethane, trichloromethane, octanol, and toluene. The only available reported solvent-water partition coefficients are for octanol-water for some of the investigated compounds and they are in good agreement with the experimental measurements from this study. Solvent-water partition coefficients fitted using experimentally derived solute parameters from this study have significantly smaller root mean square errors (RMSE = 0.38) than predictions using ABSOLV estimated solute parameters (RMSE = 3.56) for the investigated compounds. Additionally, the predictions for various physico-chemical properties using the experimentally derived solute parameters agree with available literature reported values with prediction errors within 0.79 log units except for water solubility of RDX and HMX with errors of 1.48 and 2.16 log units respectively. However, predictions using ABSOLV estimated solute parameters have larger prediction errors of up to 7.68 log units. This large discrepancy is probably due to the missing R2NNO2 and R2NNO2 functional groups in the ABSOLV fragment database. Copyright © 2016. Published by Elsevier Ltd.

Log-Gabor Energy Based Multimodal Medical Image Fusion in NSCT Domain

PubMed Central

Yang, Yong; Tong, Song; Huang, Shuying; Lin, Pan

2014-01-01

Multimodal medical image fusion is a powerful tool in clinical applications such as noninvasive diagnosis, image-guided radiotherapy, and treatment planning. In this paper, a novel nonsubsampled Contourlet transform (NSCT) based method for multimodal medical image fusion is presented, which is approximately shift invariant and can effectively suppress the pseudo-Gibbs phenomena. The source medical images are initially transformed by NSCT followed by fusing low- and high-frequency components. The phase congruency that can provide a contrast and brightness-invariant representation is applied to fuse low-frequency coefficients, whereas the Log-Gabor energy that can efficiently determine the frequency coefficients from the clear and detail parts is employed to fuse the high-frequency coefficients. The proposed fusion method has been compared with the discrete wavelet transform (DWT), the fast discrete curvelet transform (FDCT), and the dual tree complex wavelet transform (DTCWT) based image fusion methods and other NSCT-based methods. Visually and quantitatively experimental results indicate that the proposed fusion method can obtain more effective and accurate fusion results of multimodal medical images than other algorithms. Further, the applicability of the proposed method has been testified by carrying out a clinical example on a woman affected with recurrent tumor images. PMID:25214889

Novel Cryogenic Heaters: Sputter Deposited Cermet Materials with Low Temperature Coefficients of Resistivity

NASA Astrophysics Data System (ADS)

Yeager, C. J.; Courts, S. S.; Chapin, L.

2004-06-01

The electrical properties of a novel cryogenic heater are presented. A new ceramic-metal composition (cermet) has been developed that can be sputter deposited. This material has a very low temperature coefficient of resistivity. Resistivity measurements as a function of temperature are presented. The cermet has a constant resistance to within 0.1% between 77 K and 50 mK. At 4.2 K the d(logR)/d(logT) value is approximately -0.0005. The resistance change between room temperature and 4.2 K is 2.5%. The cermet heater will be compared to other low temperature coefficient of resistivity alloys (Evanohm, phosphor-bronze, nichrome and platinum-tungsten wire) that are used for cryogenic heaters and fixed resistors. Unlike the wire alloys, this material can be sputter deposited. This allows various die designs (meander patterns) to control the final resistance. The die can be mounted into standard commercial cryogenic sensor packages. Compared to other wire alloys, this allows for a simpler implementation for a cryogenic heater and fixed resistance standards. The material can also be deposited onto existing structures such as MEMS based heat capacity chip under development.

Erosion associated with cable and tractor logging in northwestern California

Treesearch

R. M. Rice; P. A. Datzman

1981-01-01

Abstract - Erosion and site conditions were measured at 102 logged plots in northwestern California. Erosion averaged 26.8 m 3 /ha. A log-normal distribution was a better fit to the data. The antilog of the mean of the logarithms of erosion was 3.2 m 3 /ha. The Coast District Erosion Hazard Rating was a poor predictor of erosion related to logging. In a new equation...

Well log characterization of natural gas hydrates

USGS Publications Warehouse

Collett, Timothy S.; Lee, Myung W.

2011-01-01

In the last 25 years we have seen significant advancements in the use of downhole well logging tools to acquire detailed information on the occurrence of gas hydrate in nature: From an early start of using wireline electrical resistivity and acoustic logs to identify gas hydrate occurrences in wells drilled in Arctic permafrost environments to today where wireline and advanced logging-while-drilling tools are routinely used to examine the petrophysical nature of gas hydrate reservoirs and the distribution and concentration of gas hydrates within various complex reservoir systems. The most established and well known use of downhole log data in gas hydrate research is the use of electrical resistivity and acoustic velocity data (both compressional- and shear-wave data) to make estimates of gas hydrate content (i.e., reservoir saturations) in various sediment types and geologic settings. New downhole logging tools designed to make directionally oriented acoustic and propagation resistivity log measurements have provided the data needed to analyze the acoustic and electrical anisotropic properties of both highly inter-bedded and fracture dominated gas hydrate reservoirs. Advancements in nuclear-magnetic-resonance (NMR) logging and wireline formation testing have also allowed for the characterization of gas hydrate at the pore scale. Integrated NMR and formation testing studies from northern Canada and Alaska have yielded valuable insight into how gas hydrates are physically distributed in sediments and the occurrence and nature of pore fluids (i.e., free-water along with clay and capillary bound water) in gas-hydrate-bearing reservoirs. Information on the distribution of gas hydrate at the pore scale has provided invaluable insight on the mechanisms controlling the formation and occurrence of gas hydrate in nature along with data on gas hydrate reservoir properties (i.e., permeabilities) needed to accurately predict gas production rates for various gas hydrate production schemes.

Rapid-gradient HPLC method for measuring drug interactions with immobilized artificial membrane: comparison with other lipophilicity measures.

PubMed

Valko, K; Du, C M; Bevan, C D; Reynolds, D P; Abraham, M H

2000-08-01

A fast-gradient high-performance liquid chromatographic (HPLC) method has been suggested to characterize the interactions of drugs with an immobilized artificial membrane (IAM). With a set of standards, the gradient retention times can be converted to Chromatographic Hydrophobicity Index values referring to IAM chromatography (CHI(IAM)) that approximates an acetonitrile concentration with which the equal distribution of compound can be achieved between the mobile phase and IAM. The CHI(IAM) values are more suitable for interlaboratory comparison and for high throughput screening of new molecular entities than the log k(IAM) values (isocratic retention factor on IAM). The fast-gradient method has been validated against the isocratic log k(IAM) values using the linear free energy relationship solvation equations based on the data from 48 compounds. The compound set was selected to provide a wide range and the least cross-correlation between the molecular descriptors in the solvation equation: (2) where SP is a solute property (e.g., logarithm of partition coefficients, reversed-phase (RP)-HPLC retention parameters, such as log k, log k(w), etc.) and the explanatory variables are solute descriptors as follows: R(2) is an excess molar refraction that can be obtained from the measured refractive index of a compound, pi(2)(H) is the solute dipolarity/polarizability, summation operatoralpha(2)(H) and summation operatorbeta(2)(0) are the solute overall or effective hydrogen-bond acidity and basicity, respectively, and V(x) is the McGowan characteristic volume (in cm(3)/100 mol) that can be calculated for any solute simply from molecular structure using a table of atomic constants. It was found that the relative constants of the solvation equation were very similar for the CHI(IAM) and for the log k(IAM). The IAM lipophilicity scale was quite similar to the octanol/water lipophilicity scale for neutral compounds. The effect of charge on the interaction with IAM was studied by varying the mobile phase pH. Copyright 2000 Wiley-Liss, Inc.

Vertical changes in the probability distribution of downward irradiance within the near-surface ocean under sunny conditions

NASA Astrophysics Data System (ADS)

Gernez, Pierre; Stramski, Dariusz; Darecki, Miroslaw

2011-07-01

Time series measurements of fluctuations in underwater downward irradiance, Ed, within the green spectral band (532 nm) show that the probability distribution of instantaneous irradiance varies greatly as a function of depth within the near-surface ocean under sunny conditions. Because of intense light flashes caused by surface wave focusing, the near-surface probability distributions are highly skewed to the right and are heavy tailed. The coefficients of skewness and excess kurtosis at depths smaller than 1 m can exceed 3 and 20, respectively. We tested several probability models, such as lognormal, Gumbel, Fréchet, log-logistic, and Pareto, which are potentially suited to describe the highly skewed heavy-tailed distributions. We found that the models cannot approximate with consistently good accuracy the high irradiance values within the right tail of the experimental distribution where the probability of these values is less than 10%. This portion of the distribution corresponds approximately to light flashes with Ed > 1.5?, where ? is the time-averaged downward irradiance. However, the remaining part of the probability distribution covering all irradiance values smaller than the 90th percentile can be described with a reasonable accuracy (i.e., within 20%) with a lognormal model for all 86 measurements from the top 10 m of the ocean included in this analysis. As the intensity of irradiance fluctuations decreases with depth, the probability distribution tends toward a function symmetrical around the mean like the normal distribution. For the examined data set, the skewness and excess kurtosis assumed values very close to zero at a depth of about 10 m.

Direct Breakthrough Curve Prediction From Statistics of Heterogeneous Conductivity Fields

NASA Astrophysics Data System (ADS)

Hansen, Scott K.; Haslauer, Claus P.; Cirpka, Olaf A.; Vesselinov, Velimir V.

2018-01-01

This paper presents a methodology to predict the shape of solute breakthrough curves in heterogeneous aquifers at early times and/or under high degrees of heterogeneity, both cases in which the classical macrodispersion theory may not be applicable. The methodology relies on the observation that breakthrough curves in heterogeneous media are generally well described by lognormal distributions, and mean breakthrough times can be predicted analytically. The log-variance of solute arrival is thus sufficient to completely specify the breakthrough curves, and this is calibrated as a function of aquifer heterogeneity and dimensionless distance from a source plane by means of Monte Carlo analysis and statistical regression. Using the ensemble of simulated groundwater flow and solute transport realizations employed to calibrate the predictive regression, reliability estimates for the prediction are also developed. Additional theoretical contributions include heuristics for the time until an effective macrodispersion coefficient becomes applicable, and also an expression for its magnitude that applies in highly heterogeneous systems. It is seen that the results here represent a way to derive continuous time random walk transition distributions from physical considerations rather than from empirical field calibration.

Bayesian Parameter Estimation for Heavy-Duty Vehicles

DOE Office of Scientific and Technical Information (OSTI.GOV)

Miller, Eric; Konan, Arnaud; Duran, Adam

2017-03-28

Accurate vehicle parameters are valuable for design, modeling, and reporting. Estimating vehicle parameters can be a very time-consuming process requiring tightly-controlled experimentation. This work describes a method to estimate vehicle parameters such as mass, coefficient of drag/frontal area, and rolling resistance using data logged during standard vehicle operation. The method uses Monte Carlo to generate parameter sets which is fed to a variant of the road load equation. Modeled road load is then compared to measured load to evaluate the probability of the parameter set. Acceptance of a proposed parameter set is determined using the probability ratio to the currentmore » state, so that the chain history will give a distribution of parameter sets. Compared to a single value, a distribution of possible values provides information on the quality of estimates and the range of possible parameter values. The method is demonstrated by estimating dynamometer parameters. Results confirm the method's ability to estimate reasonable parameter sets, and indicates an opportunity to increase the certainty of estimates through careful selection or generation of the test drive cycle.« less

Computer analysis of digital well logs

USGS Publications Warehouse

Scott, James H.

1984-01-01

A comprehensive system of computer programs has been developed by the U.S. Geological Survey for analyzing digital well logs. The programs are operational on a minicomputer in a research well-logging truck, making it possible to analyze and replot the logs while at the field site. The minicomputer also serves as a controller of digitizers, counters, and recorders during acquisition of well logs. The analytical programs are coordinated with the data acquisition programs in a flexible system that allows the operator to make changes quickly and easily in program variables such as calibration coefficients, measurement units, and plotting scales. The programs are designed to analyze the following well-logging measurements: natural gamma-ray, neutron-neutron, dual-detector density with caliper, magnetic susceptibility, single-point resistance, self potential, resistivity (normal and Wenner configurations), induced polarization, temperature, sonic delta-t, and sonic amplitude. The computer programs are designed to make basic corrections for depth displacements, tool response characteristics, hole diameter, and borehole fluid effects (when applicable). Corrected well-log measurements are output to magnetic tape or plotter with measurement units transformed to petrophysical and chemical units of interest, such as grade of uranium mineralization in percent eU3O8, neutron porosity index in percent, and sonic velocity in kilometers per second.

Handling of computational in vitro/in vivo correlation problems by Microsoft Excel: V. Predictive absorbability models.

PubMed

Langenbucher, Frieder

2007-08-01

This paper discusses Excel applications related to the prediction of drug absorbability from physicochemical constants. PHDISSOC provides a generalized model for pH profiles of electrolytic dissociation, water solubility, and partition coefficient. SKMODEL predicts drug absorbability, based on a log-log plot of water solubility and O/W partitioning; augmented by additional features such as electrolytic dissociation, melting point, and the dose administered. GIABS presents a mechanistic model of g.i. drug absorption. BIODATCO presents a database compiling relevant drug data to be used for quantitative predictions.

Application of the Monte Carlo method for building up models for octanol-water partition coefficient of platinum complexes

NASA Astrophysics Data System (ADS)

Toropov, Andrey A.; Toropova, Alla P.

2018-06-01

Predictive model of logP for Pt(II) and Pt(IV) complexes built up with the Monte Carlo method using the CORAL software has been validated with six different splits into the training and validation sets. The improving of the predictive potential of models for six different splits has been obtained using so-called index of ideality of correlation. The suggested models give possibility to extract molecular features, which cause the increase or vice versa decrease of the logP.

Seismic hazard and seismic risk assessment based on the unified scaling law for earthquakes: Himalayas and adjacent regions

NASA Astrophysics Data System (ADS)

Nekrasova, A. K.; Kossobokov, V. G.; Parvez, I. A.

2015-03-01

For the Himalayas and neighboring regions, the maps of seismic hazard and seismic risk are constructed with the use of the estimates for the parameters of the unified scaling law for earthquakes (USLE), in which the Gutenberg-Richter law for magnitude distribution of seismic events within a given area is applied in the modified version with allowance for linear dimensions of the area, namely, log N( M, L) = A + B (5 - M) + C log L, where N( M, L) is the expected annual number of the earthquakes with magnitude M in the area with linear dimension L. The spatial variations in the parameters A, B, and C for the Himalayas and adjacent regions are studied on two time intervals from 1965 to 2011 and from 1980 to 2011. The difference in A, B, and C between these two time intervals indicates that seismic activity experiences significant variations on a scale of a few decades. With a global consideration of the seismic belts of the Earth overall, the estimates of coefficient A, which determines the logarithm of the annual average frequency of the earthquakes with a magnitude of 5.0 and higher in the zone with a linear dimension of 1 degree of the Earth's meridian, differ by a factor of 30 and more and mainly fall in the interval from -1.1 to 0.5. The values of coefficient B, which describes the balance between the number of earthquakes with different magnitudes, gravitate to 0.9 and range from less than 0.6 to 1.1 and higher. The values of coefficient C, which estimates the fractal dimension of the local distribution of epicenters, vary from 0.5 to 1.4 and higher. In the Himalayas and neighboring regions, the USLE coefficients mainly fall in the intervals of -1.1 to 0.3 for A, 0.8 to 1.3 for B, and 1.0 to 1.4 for C. The calculations of the local value of the expected peak ground acceleration (PGA) from the maximal expected magnitude provided the necessary basis for mapping the seismic hazards in the studied region. When doing this, we used the local estimates of the magnitudes which, according to USLE, corresponded to the probability of exceedance 1% and 10% during 50 years or, if the reliable estimate is absent, the maximal magnitudes reported during the instrumental period. As a result, the seismic hazard maps for the Himalayas and the adjacent regions in terms of standard seismic zoning were constructed. Based on these calculations, in order to exemplify the method, we present a series of seismic risk maps taking into account the population density prone to seismic hazard and the dependence of the risk on the vulnerability as a function of population density.

Best Statistical Distribution of flood variables for Johor River in Malaysia

NASA Astrophysics Data System (ADS)

Salarpour Goodarzi, M.; Yusop, Z.; Yusof, F.

2012-12-01

A complex flood event is always characterized by a few characteristics such as flood peak, flood volume, and flood duration, which might be mutually correlated. This study explored the statistical distribution of peakflow, flood duration and flood volume at Rantau Panjang gauging station on the Johor River in Malaysia. Hourly data were recorded for 45 years. The data were analysed based on water year (July - June). Five distributions namely, Log Normal, Generalize Pareto, Log Pearson, Normal and Generalize Extreme Value (GEV) were used to model the distribution of all the three variables. Anderson-Darling and Kolmogorov-Smirnov goodness-of-fit tests were used to evaluate the best fit. Goodness-of-fit tests at 5% level of significance indicate that all the models can be used to model the distribution of peakflow, flood duration and flood volume. However, Generalize Pareto distribution is found to be the most suitable model when tested with the Anderson-Darling test and the, Kolmogorov-Smirnov suggested that GEV is the best for peakflow. The result of this research can be used to improve flood frequency analysis. Comparison between Generalized Extreme Value, Generalized Pareto and Log Pearson distributions in the Cumulative Distribution Function of peakflow

[Quantitative study of diesel/CNG buses exhaust particulate size distribution in a road tunnel].

PubMed

Zhu, Chun; Zhang, Xu

2010-10-01

Vehicle emission is one of main sources of fine/ultra-fine particles in many cities. This study firstly presents daily mean particle size distributions of mixed diesel/CNG buses traffic flow by 4 days consecutive real world measurement in an Australia road tunnel. Emission factors (EFs) of particle size distribution of diesel buses and CNG buses are obtained by MLR methods, particle distributions of diesel buses and CNG buses are observed as single accumulation mode and nuclei-mode separately. Particle size distributions of mixed traffic flow are decomposed by two log-normal fitting curves for each 30 min interval mean scans, the degrees of fitting between combined fitting curves and corresponding in-situ scans for totally 90 fitting scans are from 0.972 to 0.998. Finally particle size distributions of diesel buses and CNG buses are quantified by statistical whisker-box charts. For log-normal particle size distribution of diesel buses, accumulation mode diameters are 74.5-86.5 nm, geometric standard deviations are 1.88-2.05. As to log-normal particle size distribution of CNG buses, nuclei-mode diameters are 19.9-22.9 nm, geometric standard deviations are 1.27-1.3.

Generalised Extreme Value Distributions Provide a Natural Hypothesis for the Shape of Seed Mass Distributions

PubMed Central

2015-01-01

Among co-occurring species, values for functionally important plant traits span orders of magnitude, are uni-modal, and generally positively skewed. Such data are usually log-transformed “for normality” but no convincing mechanistic explanation for a log-normal expectation exists. Here we propose a hypothesis for the distribution of seed masses based on generalised extreme value distributions (GEVs), a class of probability distributions used in climatology to characterise the impact of event magnitudes and frequencies; events that impose strong directional selection on biological traits. In tests involving datasets from 34 locations across the globe, GEVs described log10 seed mass distributions as well or better than conventional normalising statistics in 79% of cases, and revealed a systematic tendency for an overabundance of small seed sizes associated with low latitudes. GEVs characterise disturbance events experienced in a location to which individual species’ life histories could respond, providing a natural, biological explanation for trait expression that is lacking from all previous hypotheses attempting to describe trait distributions in multispecies assemblages. We suggest that GEVs could provide a mechanistic explanation for plant trait distributions and potentially link biology and climatology under a single paradigm. PMID:25830773

Serum leptin in neonatal lambs is associated with temperature, plasma lipids and metabolites.

PubMed

Schilling, J; Hospes, R; Kaya, G; Failing, K; Gortner, L; Wudy, S A; Blum, W F

2015-07-01

In this study we investigated changes of serum leptin in 74 newborn lambs and associations with environmental temperature (from - 8°C to + 25°C), body temperature, and concentrations of plasma lipids, 3-beta-hydroxybutyric acid and blood glucose. A leptin radioimmunoassay was established, using an antiserum (rabbit) produced against a partial sequence of ovine leptin (31-44). Before measurement, serum samples were denatured. The sensitivity of the assay was 0.4 µg l(-1) and intra- and interassay coefficients of variation were 5.1% and 2.5%, respectively. Blood samples were collected immediately after birth up to 24 h postnatally (pn). Median leptin concentrations at birth and 24 h pn were 20.9 and 52.7 µg l(-1), respectively. Because of non-normal distribution, leptin concentrations were converted to log(leptin) before further statistical processing. The change in log(leptin) during the first 24 h was highly significant (p<0.0001). Correlation analysis showed significant associations between serum leptin and the following variables: environmental temperature 24 h pn (r=0.34, p<0.005), log(plasma triglycerides) 24 h pn (r=0.50, p<0.001), log(plasma 3-beta-hydroxybutyric acid) 24 h pn (r=-0.50, p<0.001), blood glucose 6 h pn (r=0.43, p<0.001) and plasma cholesterol 12 h pn (r=0.38, p=0.001). We conclude that this radioimmunoassay is suited to measure total serum ovine leptin and that total leptin is already regulated in the very early postnatal phase. Leptin is increased at higher environmental temperatures, consistent with leptin's suppressive effect on energy expenditure and appetite. Furthermore, leptin levels are associated with plasma concentrations of lipids and lipid metabolites. © Georg Thieme Verlag KG Stuttgart · New York.

Landslides after clearcut logging in a coast redwood forest

Treesearch

Leslie M. Reid; Elizabeth T. Keppeler

2012-01-01

Landslides have been mapped at least annually in the 473 ha North Fork Caspar Creek watershed since 1985, allowing evaluation of landslide distribution, characteristics, and rates associated with second-entry partial clearcut logging of 1989 to 1992. Comparison of sliding rates in logged and forested areas shows no appreciable difference for streamside slides (size...

Sorption of benzimidazole anthelmintics to dissolved organic matter surrogates and sewage sludge.

PubMed

Kim, Hyo-Jung; Lee, Dong Soo; Kwon, Jung-Hwan

2010-06-01

The sorption coefficients of four rarely studied zwitterionic pharmaceuticals (benzimidazoles: fenbendazole, albendazole, thiabendazole and flubendazole) and four metabolites of fenbendazole to various dissolved organic matter surrogates (humic acid, sodium dodecyl sulfate micelle, hydroxypropyl-beta-cyclodextrin and liposomes made of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC), and sewage sludge) were measured to extend the available sorption coefficients and eventually to evaluate their environmental fate in soil and water environment. For the entire range of dissolved organic matters, the more hydrophobic fenbendazole and albendazole had higher sorption coefficients than thiabendazole and flubendazole, indicating that the traditional hypothesis of hydrophobic interaction holds for zwitterionic benzimidazole anthelmintics. However, the sorption coefficients of a given benzimidazole to selected dissolved organic matters (DOMs) varied within an order of magnitude. The measured K(oc) values decreased in the order of fenbendazole, albendazole, thiabendazole and flubendazole for sewage sludge and hydroxypropyl-beta-cyclodextrin whereas the orders were different for the other DOM surrogates, implying the hydrophilic nature of sewage sludge. This was also supported by the (N+O)/C elemental ratio of the sewage sludge sample used in this study. The correlations between log K(oc) and log K(ow) were weak (r(2)=0.28-0.64) and the magnitude of the sorption coefficients to the hydrophilic organic matters (hydroxypropyl-beta-cyclodextrin and sewage sludge) were similar to or slightly smaller than those for the hydrophobic organic matters (humic acids and liposome). This suggests that specific hydrophilic interactions also play a significant role in the sorption of moderately hydrophobic benzimidazoles to organic matters. Copyright (c) 2010 Elsevier Ltd. All rights reserved.

Possible Statistics of Two Coupled Random Fields: Application to Passive Scalar

NASA Technical Reports Server (NTRS)

Dubrulle, B.; He, Guo-Wei; Bushnell, Dennis M. (Technical Monitor)

2000-01-01

We use the relativity postulate of scale invariance to derive the similarity transformations between two coupled scale-invariant random elds at different scales. We nd the equations leading to the scaling exponents. This formulation is applied to the case of passive scalars advected i) by a random Gaussian velocity field; and ii) by a turbulent velocity field. In the Gaussian case, we show that the passive scalar increments follow a log-Levy distribution generalizing Kraichnan's solution and, in an appropriate limit, a log-normal distribution. In the turbulent case, we show that when the velocity increments follow a log-Poisson statistics, the passive scalar increments follow a statistics close to log-Poisson. This result explains the experimental observations of Ruiz et al. about the temperature increments.

Modelling the distribution of domestic ducks in Monsoon Asia

USGS Publications Warehouse

Van Bockel, Thomas P.; Prosser, Diann; Franceschini, Gianluca; Biradar, Chandra; Wint, William; Robinson, Tim; Gilbert, Marius

2011-01-01

Domestic ducks are considered to be an important reservoir of highly pathogenic avian influenza (HPAI), as shown by a number of geospatial studies in which they have been identified as a significant risk factor associated with disease presence. Despite their importance in HPAI epidemiology, their large-scale distribution in Monsoon Asia is poorly understood. In this study, we created a spatial database of domestic duck census data in Asia and used it to train statistical distribution models for domestic duck distributions at a spatial resolution of 1km. The method was based on a modelling framework used by the Food and Agriculture Organisation to produce the Gridded Livestock of the World (GLW) database, and relies on stratified regression models between domestic duck densities and a set of agro-ecological explanatory variables. We evaluated different ways of stratifying the analysis and of combining the prediction to optimize the goodness of fit of the predictions. We found that domestic duck density could be predicted with reasonable accuracy (mean RMSE and correlation coefficient between log-transformed observed and predicted densities being 0.58 and 0.80, respectively), using a stratification based on livestock production systems. We tested the use of artificially degraded data on duck distributions in Thailand and Vietnam as training data, and compared the modelled outputs with the original high-resolution data. This showed, for these two countries at least, that these approaches could be used to accurately disaggregate provincial level (administrative level 1) statistical data to provide high resolution model distributions.

The gas/particle partitioning of nitro- and oxy-polycyclic aromatic hydrocarbons in the atmosphere of northern China

NASA Astrophysics Data System (ADS)

Li, Wei; Shen, Guofeng; Yuan, Chenyi; Wang, Chen; Shen, Huizhong; Jiang, Huai; Zhang, Yanyan; Chen, Yuanchen; Su, Shu; Lin, Nan; Tao, Shu

2016-05-01

The gas/particle partitioning of nitro-polycyclic aromatic hydrocarbons (nPAHs) and oxy-PAHs (oPAHs) is pivotal to estimate their environmental fate. Simultaneously measured atmospheric concentrations of nPAHs and oPAHs in both gaseous and particulate phases at 18 sites in northern China make it possible to investigate their partitioning process in a large region. The gas/particle partitioning coefficients (Kp) in this study were higher than those measured in the emission exhausts. The Kp for most individual nPAHs was higher than those for their corresponding parent PAHs. Generally higher Kp values were found at rural field sites compared to values in the rural villages and cities. Temperature, subcooled liquid-vapor pressure (Pl0) and octanol-air partition coefficient (Koa) were all significantly correlated with Kp. The slope values between log Kp and log Pl0, ranging from - 0.54 to - 0.34, indicate that the equilibrium of gas/particle partitioning might not be reached, which could be also revealed from a positive correlation between log Kp and particulate matter (PM) concentrations. Underestimation commonly exists in all three partitioning models, but the predicted values of Kp from the dual model are closer to the measured Kp for derivative PAHs in northern China.

Micellar versus hydro-organic mobile phases for retention-hydrophobicity relationship studies with ionizable diuretics and an anionic surfactant.

PubMed

Ruiz-Angel, M J; Carda-Broch, S; García-Alvarez-Coque, M C; Berthod, A

2004-03-19

Logarithm of retention factors (log k) of a group of 14 ionizable diuretics were correlated with the molecular (log P o/w) and apparent (log P(app)) octanol-water partition coefficients. The compounds were chromatographed using aqueous-organic (reversed-phase liquid chromatography, RPLC) and micellar-organic mobile phases (micellar liquid chromatography, MLC) with the anionic surfactant sodium dodecyl sulfate (SDS), in the pH range 3-7, and a conventional octadecylsilane column. Acetonitrile was used as the organic modifier in both modes. The quality of the correlations obtained for log P(app) at varying ionization degree confirms that this correction is required in the aqueous-organic mixtures. The correlation is less improved with SDS micellar media because the acid-base equilibriums are shifted towards higher pH values for acidic compounds. In micellar chromatography, an electrostatic interaction with charged solutes is added to hydrophobic forces; consequently, different correlations should be established for neutral and acidic compounds, and for basic compounds. Correlations between log k and the isocratic descriptors log k(w), log k(wm) (extrapolated retention to pure water in the aqueous-organic and micellar-organic systems, respectively), and psi0 (extrapolated mobile phase composition giving a k = 1 retention factor or twice the dead time), and between these descriptors and log P(app) were also satisfactory, although poorer than those between log k and log P(app) due to the extrapolation. The study shows that, in the particular case of the ionizable diuretics studied, classical RPLC gives better results than MLC with SDS in the retention hydrophobicity correlations.

An Investigation of the Sampling Distribution of the Congruence Coefficient.

ERIC Educational Resources Information Center

Broadbooks, Wendy J.; Elmore, Patricia B.

This study developed and investigated an empirical sampling distribution of the congruence coefficient. The effects of sample size, number of variables, and population value of the congruence coefficient on the sampling distribution of the congruence coefficient were examined. Sample data were generated on the basis of the common factor model and…

SPOTting model parameters using a ready-made Python package

NASA Astrophysics Data System (ADS)

Houska, Tobias; Kraft, Philipp; Breuer, Lutz

2015-04-01

The selection and parameterization of reliable process descriptions in ecological modelling is driven by several uncertainties. The procedure is highly dependent on various criteria, like the used algorithm, the likelihood function selected and the definition of the prior parameter distributions. A wide variety of tools have been developed in the past decades to optimize parameters. Some of the tools are closed source. Due to this, the choice for a specific parameter estimation method is sometimes more dependent on its availability than the performance. A toolbox with a large set of methods can support users in deciding about the most suitable method. Further, it enables to test and compare different methods. We developed the SPOT (Statistical Parameter Optimization Tool), an open source python package containing a comprehensive set of modules, to analyze and optimize parameters of (environmental) models. SPOT comes along with a selected set of algorithms for parameter optimization and uncertainty analyses (Monte Carlo, MC; Latin Hypercube Sampling, LHS; Maximum Likelihood, MLE; Markov Chain Monte Carlo, MCMC; Scuffled Complex Evolution, SCE-UA; Differential Evolution Markov Chain, DE-MCZ), together with several likelihood functions (Bias, (log-) Nash-Sutcliff model efficiency, Correlation Coefficient, Coefficient of Determination, Covariance, (Decomposed-, Relative-, Root-) Mean Squared Error, Mean Absolute Error, Agreement Index) and prior distributions (Binomial, Chi-Square, Dirichlet, Exponential, Laplace, (log-, multivariate-) Normal, Pareto, Poisson, Cauchy, Uniform, Weibull) to sample from. The model-independent structure makes it suitable to analyze a wide range of applications. We apply all algorithms of the SPOT package in three different case studies. Firstly, we investigate the response of the Rosenbrock function, where the MLE algorithm shows its strengths. Secondly, we study the Griewank function, which has a challenging response surface for optimization methods. Here we see simple algorithms like the MCMC struggling to find the global optimum of the function, while algorithms like SCE-UA and DE-MCZ show their strengths. Thirdly, we apply an uncertainty analysis of a one-dimensional physically based hydrological model build with the Catchment Modelling Framework (CMF). The model is driven by meteorological and groundwater data from a Free Air Carbon Enrichment (FACE) experiment in Linden (Hesse, Germany). Simulation results are evaluated with measured soil moisture data. We search for optimal parameter sets of the van Genuchten-Mualem function and find different equally optimal solutions with some of the algorithms. The case studies reveal that the implemented SPOT methods work sufficiently well. They further show the benefit of having one tool at hand that includes a number of parameter search methods, likelihood functions and a priori parameter distributions within one platform independent package.

Analysis of DNS Cache Effects on Query Distribution

PubMed Central

2013-01-01

This paper studies the DNS cache effects that occur on query distribution at the CN top-level domain (TLD) server. We first filter out the malformed DNS queries to purify the log data pollution according to six categories. A model for DNS resolution, more specifically DNS caching, is presented. We demonstrate the presence and magnitude of DNS cache effects and the cache sharing effects on the request distribution through analytic model and simulation. CN TLD log data results are provided and analyzed based on the cache model. The approximate TTL distribution for domain name is inferred quantificationally. PMID:24396313

Analysis of DNS cache effects on query distribution.

PubMed

Wang, Zheng

2013-01-01

This paper studies the DNS cache effects that occur on query distribution at the CN top-level domain (TLD) server. We first filter out the malformed DNS queries to purify the log data pollution according to six categories. A model for DNS resolution, more specifically DNS caching, is presented. We demonstrate the presence and magnitude of DNS cache effects and the cache sharing effects on the request distribution through analytic model and simulation. CN TLD log data results are provided and analyzed based on the cache model. The approximate TTL distribution for domain name is inferred quantificationally.

Assessment of the hygienic performances of hamburger patty production processes.

PubMed

Gill, C O; Rahn, K; Sloan, K; McMullen, L M

1997-05-20

The hygienic conditions of the hamburger patties collected from three patty manufacturing plants and six retail outlets were examined. At each manufacturing plant a sample from newly formed, chilled patties and one from frozen patties were collected from each of 25 batches of patties selected at random. At three, two or one retail outlet, respectively, 25 samples from frozen, chilled or both frozen and chilled patties were collected at random. Each sample consisted of 30 g of meat obtained from five or six patties. Total aerobic, coliform and Escherichia coli counts per gram were enumerated for each sample. The mean log (x) and standard deviation (s) were calculated for the log10 values for each set of 25 counts, on the assumption that the distribution of counts approximated the log normal. A value for the log10 of the arithmetic mean (log A) was calculated for each set from the values of x and s. A chi2 statistic was calculated for each set as a test of the assumption of the log normal distribution. The chi2 statistic was calculable for 32 of the 39 sets. Four of the sets gave chi2 values indicative of gross deviation from log normality. On inspection of those sets, distributions obviously differing from the log normal were apparent in two. Log A values for total, coliform and E. coli counts for chilled patties from manufacturing plants ranged from 4.4 to 5.1, 1.7 to 2.3 and 0.9 to 1.5, respectively. Log A values for frozen patties from manufacturing plants were between < 0.1 and 0.5 log10 units less than the equivalent values for chilled patties. Log A values for total, coliform and E. coli counts for frozen patties on retail sale ranged from 3.8 to 8.5, < 0.5 to 3.6 and < 0 to 1.9, respectively. The equivalent ranges for chilled patties on retail sale were 4.8 to 8.5, 1.8 to 3.7 and 1.4 to 2.7, respectively. The findings indicate that the general hygienic condition of hamburgers patties could be improved by their being manufactured from only manufacturing beef of superior hygienic quality, and by the better management of chilled patties at retail outlets.

Development of a BK virus real-time quantitative assay using the bioMérieux analyte-specific reagents in plasma specimens.

PubMed

Rennert, Hanna; Fernandes, Helen; Gilani, Zahid; Sipley, John

2015-12-01

Viral load testing for BK virus (BKV) has become the standard of care for diagnosing BKV infection and monitoring therapy in kidney transplant patients. However, there are currently no US Food and Drug Administration-approved assays and no standardization among available tests. This study evaluated the performance of the analyte-specific reagent (ASR) BKV primers r-gene and probe r-gene reagents (bioMérieux, Marcy l'Étoile, France) soon to become available on the US market for accuracy, linearity, precision, analytical sensitivity, specificity, and correlation with the Qiagen (Germantown, MD) BKV ASR test using commercial material and patient plasma samples. The assay was linear from 204 to 3.92 million (2.31-6.6 log10) DNA copies/mL (coefficient of determination: R(2) =0.999). A dilution series demonstrated limits of detection and quantitation of 2.14 log10 and 2.30 log10 copies/mL (95% hit rate detection), respectively. Interrun precision was highly reproducible, with coefficients of variance ranging from 2.2% to 6.0%. A comparison of 34 matched samples showed a good agreement (R(2) = 0.87) between the bioMérieux BKV laboratory test and the Qiagen BKV ASR assay results, with an average negative bias (-0.28 log10 copies/mL). The laboratory-developed test with bioMérieux BKV reagents is a reliable and sensitive assay for BKV DNA quantitation compared with the Qiagen ASR test. Copyright© by the American Society for Clinical Pathology.

An equation for the prediction of human skin permeability of neutral molecules, ions and ionic species.

PubMed

Zhang, Keda; Abraham, Michael H; Liu, Xiangli

2017-04-15

Experimental values of permeability coefficients, as log K p , of chemical compounds across human skin were collected by carefully screening the literature, and adjusted to 37°C for the effect of temperature. The values of log K p for partially ionized acids and bases were separated into those for their neutral and ionic species, forming a total data set of 247 compounds and species (including 35 ionic species). The obtained log K p values have been regressed against Abraham solute descriptors to yield a correlation equation with R 2 =0.866 and SD=0.432 log units. The equation can provide valid predictions for log K p of neutral molecules, ions and ionic species, with predictive R 2 =0.858 and predictive SD=0.445 log units calculated by the leave-one-out statistics. The predicted log K p values for Na + and Et 4 N + are in good agreement with the observed values. We calculated the values of log K p of ketoprofen as a function of the pH of the donor solution, and found that log K p markedly varies only when ketoprofen is largely ionized. This explains why models that neglect ionization of permeants still yield reasonable statistical results. The effect of skin thickness on log K p was investigated by inclusion of two indicator variables, one for intermediate thickness skin and one for full thickness skin, into the above equation. The newly obtained equations were found to be statistically very close to the above equation. Therefore, the thickness of human skin used makes little difference to the experimental values of log K p . Copyright © 2017 Elsevier B.V. All rights reserved.

Influence of forest roads standards and networks on water yield as predicted by the distributed hydrology-soil-vegetation model

Treesearch

Salli F. Dymond; W. Michael Aust; Steven P. Prisley; Mark H. Eisenbies; James M. Vose

2013-01-01

Throughout the country, foresters are continually looking at the effects of logging and forest roads on stream discharge and overall stream health. In the Pacific Northwest, a distributed hydrology-soil-vegetation model (DHSVM) has been used to predict the effects of logging on peak discharge in mountainous regions. DHSVM uses elevation, meteorological, vegetation, and...

Statistical Analysis of the Exchange Rate of Bitcoin.

PubMed

Chu, Jeffrey; Nadarajah, Saralees; Chan, Stephen

2015-01-01

Bitcoin, the first electronic payment system, is becoming a popular currency. We provide a statistical analysis of the log-returns of the exchange rate of Bitcoin versus the United States Dollar. Fifteen of the most popular parametric distributions in finance are fitted to the log-returns. The generalized hyperbolic distribution is shown to give the best fit. Predictions are given for future values of the exchange rate.

Optimal transformations leading to normal distributions of positron emission tomography standardized uptake values.

PubMed

Scarpelli, Matthew; Eickhoff, Jens; Cuna, Enrique; Perlman, Scott; Jeraj, Robert

2018-01-30

The statistical analysis of positron emission tomography (PET) standardized uptake value (SUV) measurements is challenging due to the skewed nature of SUV distributions. This limits utilization of powerful parametric statistical models for analyzing SUV measurements. An ad-hoc approach, which is frequently used in practice, is to blindly use a log transformation, which may or may not result in normal SUV distributions. This study sought to identify optimal transformations leading to normally distributed PET SUVs extracted from tumors and assess the effects of therapy on the optimal transformations. The optimal transformation for producing normal distributions of tumor SUVs was identified by iterating the Box-Cox transformation parameter (λ) and selecting the parameter that maximized the Shapiro-Wilk P-value. Optimal transformations were identified for tumor SUV max distributions at both pre and post treatment. This study included 57 patients that underwent 18 F-fluorodeoxyglucose ( 18 F-FDG) PET scans (publically available dataset). In addition, to test the generality of our transformation methodology, we included analysis of 27 patients that underwent 18 F-Fluorothymidine ( 18 F-FLT) PET scans at our institution. After applying the optimal Box-Cox transformations, neither the pre nor the post treatment 18 F-FDG SUV distributions deviated significantly from normality (P  >  0.10). Similar results were found for 18 F-FLT PET SUV distributions (P  >  0.10). For both 18 F-FDG and 18 F-FLT SUV distributions, the skewness and kurtosis increased from pre to post treatment, leading to a decrease in the optimal Box-Cox transformation parameter from pre to post treatment. There were types of distributions encountered for both 18 F-FDG and 18 F-FLT where a log transformation was not optimal for providing normal SUV distributions. Optimization of the Box-Cox transformation, offers a solution for identifying normal SUV transformations for when the log transformation is insufficient. The log transformation is not always the appropriate transformation for producing normally distributed PET SUVs.

Optimal transformations leading to normal distributions of positron emission tomography standardized uptake values

NASA Astrophysics Data System (ADS)

Scarpelli, Matthew; Eickhoff, Jens; Cuna, Enrique; Perlman, Scott; Jeraj, Robert

2018-02-01

The statistical analysis of positron emission tomography (PET) standardized uptake value (SUV) measurements is challenging due to the skewed nature of SUV distributions. This limits utilization of powerful parametric statistical models for analyzing SUV measurements. An ad-hoc approach, which is frequently used in practice, is to blindly use a log transformation, which may or may not result in normal SUV distributions. This study sought to identify optimal transformations leading to normally distributed PET SUVs extracted from tumors and assess the effects of therapy on the optimal transformations. Methods. The optimal transformation for producing normal distributions of tumor SUVs was identified by iterating the Box-Cox transformation parameter (λ) and selecting the parameter that maximized the Shapiro-Wilk P-value. Optimal transformations were identified for tumor SUVmax distributions at both pre and post treatment. This study included 57 patients that underwent 18F-fluorodeoxyglucose (18F-FDG) PET scans (publically available dataset). In addition, to test the generality of our transformation methodology, we included analysis of 27 patients that underwent 18F-Fluorothymidine (18F-FLT) PET scans at our institution. Results. After applying the optimal Box-Cox transformations, neither the pre nor the post treatment 18F-FDG SUV distributions deviated significantly from normality (P  >  0.10). Similar results were found for 18F-FLT PET SUV distributions (P  >  0.10). For both 18F-FDG and 18F-FLT SUV distributions, the skewness and kurtosis increased from pre to post treatment, leading to a decrease in the optimal Box-Cox transformation parameter from pre to post treatment. There were types of distributions encountered for both 18F-FDG and 18F-FLT where a log transformation was not optimal for providing normal SUV distributions. Conclusion. Optimization of the Box-Cox transformation, offers a solution for identifying normal SUV transformations for when the log transformation is insufficient. The log transformation is not always the appropriate transformation for producing normally distributed PET SUVs.

Interactions of satellite-speed helium atoms with satellite surfaces. 3: Drag coefficients from spatial and energy distributions of reflected helium atoms

NASA Technical Reports Server (NTRS)

Sharma, P. K.; Knuth, E. L.

1977-01-01

Spatial and energy distributions of helium atoms scattered from an anodized 1235-0 aluminum surface as well as the tangential and normal momentum accommodation coefficients calculated from these distributions are reported. A procedure for calculating drag coefficients from measured values of spatial and energy distributions is given. The drag coefficient calculated for a 6061 T-6 aluminum sphere is included.

Distribution coefficients of rare earth ions in cubic zirconium dioxide

NASA Astrophysics Data System (ADS)

Romer, H.; Luther, K.-D.; Assmus, W.

1994-08-01

Cubic zirconium dioxide crystals are grown with the skull melting technique. The effective distribution coefficients for Nd(exp 3+), Sm(exp 3+) and Er(sup 3+) as dopants are determined experimentally as a function of the crystal growth velocity. With the Burton-Prim-Slichter theory, the equilibrium distribution coefficients can be calculated. The distribution coefficients of all other trivalent rare earth ions can be estimated by applying the correlation towards the ionic radii.

The mycotic ulcer treatment trial: a randomized trial comparing natamycin vs voriconazole.

PubMed

Prajna, N Venkatesh; Krishnan, Tiruvengada; Mascarenhas, Jeena; Rajaraman, Revathi; Prajna, Lalitha; Srinivasan, Muthiah; Raghavan, Anita; Oldenburg, Catherine E; Ray, Kathryn J; Zegans, Michael E; McLeod, Stephen D; Porco, Travis C; Acharya, Nisha R; Lietman, Thomas M

2013-04-01

To compare topical natamycin vs voriconazole in the treatment of filamentous fungal keratitis. This phase 3, double-masked, multicenter trial was designed to randomize 368 patients to voriconazole (1%) or natamycin (5%), applied topically every hour while awake until reepithelialization, then 4 times daily for at least 3 weeks. Eligibility included smear-positive filamentous fungal ulcer and visual acuity of 20/40 to 20/400. The primary outcome was best spectacle-corrected visual acuity at 3 months; secondary outcomes included corneal perforation and/or therapeutic penetrating keratoplasty. A total of 940 patients were screened and 323 were enrolled. Causative organisms included Fusarium (128 patients [40%]), Aspergillus (54 patients [17%]), and other filamentous fungi (141 patients [43%]). Natamycintreated cases had significantly better 3-month best spectacle-corrected visual acuity than voriconazole-treated cases (regression coefficient=0.18 logMAR; 95% CI, 0.30 to 0.05; P=.006). Natamycin-treated cases were less likely to have perforation or require therapeutic penetrating keratoplasty (odds ratio=0.42; 95% CI, 0.22 to 0.80; P=.009). Fusarium cases fared better with natamycin than with voriconazole (regression coefficient=0.41 logMAR; 95% CI,0.61 to 0.20; P<.001; odds ratio for perforation=0.06; 95% CI, 0.01 to 0.28; P<.001), while non-Fusarium cases fared similarly (regression coefficient=0.02 logMAR; 95% CI, 0.17 to 0.13; P=.81; odds ratio for perforation=1.08; 95% CI, 0.48 to 2.43; P=.86). Natamycin treatment was associated with significantly better clinical and microbiological outcomes than voriconazole treatment for smear-positive filamentous fungal keratitis, with much of the difference attributable to improved results in Fusarium cases. Voriconazole should not be used as monotherapy in filamentous keratitis. clinicaltrials.gov Identifier: NCT00996736

The jumbo squid, Dosidicus gigas (Ommastrephidae), living in oxygen minimum zones II: Blood-oxygen binding

NASA Astrophysics Data System (ADS)

Seibel, Brad A.

2013-10-01

Dosidicus gigas is a large, metabolically active squid that migrates across a strong oxygen and temperature gradient in the Eastern Pacific. Here we analyze the oxygen-binding properties of the squid's respiratory protein (hemocyanin, Hc) that facilitate such activity. A high Hc-oxygen affinity, strong temperature dependence, and pronounced pH sensitivity (P50=0.009T2.03, pH 7.4; Bohr coefficient=ΔlogP50/ΔpH=-1.55+0.034T) of oxygen binding facilitate night-time foraging in the upper water column, and support suppressed oxygen demand in hypoxic waters at greater depths. Expanding hypoxia may act to alter the species habitable depth range. This analysis supports the contention that ocean acidification could limit oxygen carrying capacity in squids at warmer temperature leading to reduced activity levels or altered distribution.

Heterogeneity of Chlorinity distribution within gas hydrate reservoir at Daini-Atsumi knoll, based on logging data analysis

NASA Astrophysics Data System (ADS)

Suzuki, K.; Takayama, T.; Fujii, T.

2016-12-01

We will present possible heterogeneity of pore-water salinity within methane hydrate reservoir of Daini-Atsumi knoll, on the basis of Logging-while-drilling (LWD) data and several kind of wire-line logging dataset. The LWD and the wire-line logging had been carried out during 2012 to 2013, before/after the first offshore gas-production-test from marine-methane-hydrate reservoir at Daini-Atsumi Knoll along the northeast Nankai trough. Several data from the logging, especially data from the reservoir saturation tool; RST, gave us some possible interpretation for heterogeneity distribution of chlorinity within the methane-hydrate reservoir. The computed pore-water chlorinity could be interpreted as condense of chlorinity at gas-hydrate formation. This year, we drilled several number of wells at Daini-Atsumi Knoll, again for next gas production test, and we have also found out possibility of chlorinity heterogeneity from LWD data of Neutron-capture cross section; i.e. Sigma. The distribution of chlorinity within gas-hydrate reservoir may help our understanding of gas hydrate-crystallization and/or dissociation in turbidite reservoir at Daini-Atsumi Knoll. This research is conducted as a part of the Research Consortium for Methane Hydrate Resource in Japan (MH21 Research consortium).

Including operational data in QMRA model: development and impact of model inputs.

PubMed

Jaidi, Kenza; Barbeau, Benoit; Carrière, Annie; Desjardins, Raymond; Prévost, Michèle

2009-03-01

A Monte Carlo model, based on the Quantitative Microbial Risk Analysis approach (QMRA), has been developed to assess the relative risks of infection associated with the presence of Cryptosporidium and Giardia in drinking water. The impact of various approaches for modelling the initial parameters of the model on the final risk assessments is evaluated. The Monte Carlo simulations that we performed showed that the occurrence of parasites in raw water was best described by a mixed distribution: log-Normal for concentrations > detection limit (DL), and a uniform distribution for concentrations < DL. The selection of process performance distributions for modelling the performance of treatment (filtration and ozonation) influences the estimated risks significantly. The mean annual risks for conventional treatment are: 1.97E-03 (removal credit adjusted by log parasite = log spores), 1.58E-05 (log parasite = 1.7 x log spores) or 9.33E-03 (regulatory credits based on the turbidity measurement in filtered water). Using full scale validated SCADA data, the simplified calculation of CT performed at the plant was shown to largely underestimate the risk relative to a more detailed CT calculation, which takes into consideration the downtime and system failure events identified at the plant (1.46E-03 vs. 3.93E-02 for the mean risk).

[11C]PF-3274167 as a PET radiotracer of oxytocin receptors: Radiosynthesis and evaluation in rat brain.

PubMed

Vidal, Benjamin; Karpenko, Iuliia A; Liger, François; Fieux, Sylvain; Bouillot, Caroline; Billard, Thierry; Hibert, Marcel; Zimmer, Luc

2017-12-01

Oxytocin plays a major role in the regulation of social interactions in mammals by interacting with the oxytocin receptor (OTR) expressed in the brain. Furthermore, the oxytocin system appears as a possible therapeutic target in autism spectrum disorders and other psychiatric troubles, justifying current pharmacological researches. Since no specific PET radioligand is currently available to image OTR in the brain, the aim of this study was to radiolabel the specific OTR antagonist PF-3274167 and to evaluate [ 11 C]PF-3274167 as a potential PET tracer for OTR in rat brains. [ 11 C]PF-3274167 was prepared via the O-methylation of its desmethyl precursor with [ 11 C]methyl iodide. The lipophilicity of the radioactive compound was evaluated by measuring the n-octanol-buffer partition coefficient (logD). Autoradiography experiments were performed on rat brain tissue to evaluate the in vitro distribution of the [ 11 C]PF-3274167. MicroPET experiments were conducted with and without pre-injection of ciclosporin in order to evaluate the influence of the P-glycoprotein (P-gp) on the brain uptake. [ 11 C]PF-3274167 was synthesized with high radiochemical and chemical purities (>95%) and good specific activity. The measured logD was 1.93. In vitro, [ 11 C]PF-3274167 did not show any evidence of specific binding to OTR. PET imaging showed that [ 11 C]PF-3274167 uptake in rat brain was very low in basal conditions but increased significantly after the administration of ciclosporin, suggesting that it is a substrate of the P-gp. In the ciclosporin-pre-injected rat, however, [ 11 C]PF-3274167 distribution did not match with the known distribution of OTR in rats. [ 11 C]PF-3274167 is not a suitable tracer for imaging of OTR in rat brain, probably because of a too low affinity for this receptor in addition to a poor brain penetration. Copyright © 2017 Elsevier Inc. All rights reserved.

ROBUST: an interactive FORTRAN-77 package for exploratory data analysis using parametric, ROBUST and nonparametric location and scale estimates, data transformations, normality tests, and outlier assessment

NASA Astrophysics Data System (ADS)

Rock, N. M. S.

ROBUST calculates 53 statistics, plus significance levels for 6 hypothesis tests, on each of up to 52 variables. These together allow the following properties of the data distribution for each variable to be examined in detail: (1) Location. Three means (arithmetic, geometric, harmonic) are calculated, together with the midrange and 19 high-performance robust L-, M-, and W-estimates of location (combined, adaptive, trimmed estimates, etc.) (2) Scale. The standard deviation is calculated along with the H-spread/2 (≈ semi-interquartile range), the mean and median absolute deviations from both mean and median, and a biweight scale estimator. The 23 location and 6 scale estimators programmed cover all possible degrees of robustness. (3) Normality: Distributions are tested against the null hypothesis that they are normal, using the 3rd (√ h1) and 4th ( b 2) moments, Geary's ratio (mean deviation/standard deviation), Filliben's probability plot correlation coefficient, and a more robust test based on the biweight scale estimator. These statistics collectively are sensitive to most usual departures from normality. (4) Presence of outliers. The maximum and minimum values are assessed individually or jointly using Grubbs' maximum Studentized residuals, Harvey's and Dixon's criteria, and the Studentized range. For a single input variable, outliers can be either winsorized or eliminated and all estimates recalculated iteratively as desired. The following data-transformations also can be applied: linear, log 10, generalized Box Cox power (including log, reciprocal, and square root), exponentiation, and standardization. For more than one variable, all results are tabulated in a single run of ROBUST. Further options are incorporated to assess ratios (of two variables) as well as discrete variables, and be concerned with missing data. Cumulative S-plots (for assessing normality graphically) also can be generated. The mutual consistency or inconsistency of all these measures helps to detect errors in data as well as to assess data-distributions themselves.

Application of a continuous distribution model for proton binding by humic acids extracted from acidic lake sediments

NASA Astrophysics Data System (ADS)

Rhea, James R.; Young, Thomas C.

1987-10-01

The proton binding characteristics of humic acids extracted from the sediments of Cranberry Pond, an acidic water body located in the Adirondack Mountain region of New York State, were explored by the application of a multiligand distribution model. The model characterizes a class of proton binding sites by mean log K values and the standard deviations of log K values about the mean. Mean log K values and their relative abundances were determined directly from experimental titration data. The model accurately predicts the binding of protons by the humic acids for pH values in the range 3.5 to 10.0.

Application of a continuous distribution model for proton binding by humic acids extracted from acidic lake sediments

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rhea, J.R.; Young, T.C.

1987-01-01

The proton binding characteristics of humic acids extracted from the sediments of Cranberry Pond, an acidic water body located in the Adirondack Mountain region of New York State, were explored by the application of a nultiligand distribution model. The model characterizes a class of proton binding sites by mean log K values and the standard deviations of log K values and the mean. Mean log K values and their relative abundances were determined directly from experimental titration data. The model accurately predicts the binding of protons by the humic acids for pH values in the range 3.5 to 10.0.

Distribution and transport of polychlorinated biphenyls and associated particulates in the Milwaukee River System, Wisconsin, 1993-95

USGS Publications Warehouse

Steuer, Jeffrey S.; Fitzgerald, Sharon A.; Hall, David W.

1999-01-01

The distribution and transport of polychlorinated biphenyl (PCB) congeners were determined at various sites on Cedar Creek and its receiving stream, the Milwaukee River. PCB congener distributions were determined in the operationally defined dissolved phase, suspended-particle phase, and surficial bed sediments (0?2 centimeters depth). At most sites, the relative abundances of PCB congeners in the suspended particles and surficial bed sediments were similar to each other, and in some cases, to known Aroclor mixtures (1242 and 1260). Dissolved PCB congener distributions were higher in the less chlorinated congeners as predicted by their lower hydrophobicity and higher solubility. Log partition coefficients for the dissolved and the particle-associated organic carbon phases ranged from 5.0 to 5.8 and 6.5 to 7.5, respectively, for SPCB?s (congener summation). Particle-associated PCB?s exhibited two patterns: (1) a general increase in spring and summer associated with algal growth and, (2) episodic increases associated with resuspension of bed sediments during storms. Total suspended solids loads in water year 1994 ranged from 8,700 tons at Pioneer Road to 15,800 tons at Estabrook Park. PCB loads decreased from Highland Road (3.7 kilograms) to Pioneer Road (1.8 kilograms) from August 1994 to August 1995, indicating PCB deposition between those sites. PCB transport at Estabrook Park was 8 to 16 kilograms during this same time period.

Urinary isoflavone excretion as a compliance measure in a soy intervention among young girls: a pilot study

PubMed Central

Maskarinec, G; Oshiro, C; Morimoto, Y; Hebshi, S; Novotny, R; Franke, AA

2006-01-01

Objective To investigate the compliance of young girls with a soy intervention. Design An 8-week dietary intervention and urine sample collection. Setting Free-living girls. Subjects A convenience sample of 8-to 14-y-old girls (20 started and 17 finished the study) recruited through flyers distributed to staff members and previous study participants. Intervention The girls consumed one daily serving of soymilk, soy nuts, or tofu, completed 3-day food records, kept daily soy intake logs, and collected weekly urine samples. Main outcome measures Compliance with the intervention was evaluated by daily soy intake logs, 3-day food records analyzed by the center’s Food Composition and Food Groups Servings Databases, and weekly urinary isoflavone excretion using high-pressure liquid chromatography. The statistical analysis included paired t-tests, analysis of variance, and Spearman’s rank-order correlation coefficients. Results Daily soy intake logs indicated a mean intake of 6.28 servings out of a maximum of 7.0 servings per week. The food records revealed a six-fold increase in isoflavone intake during the study period (P < 0.01) which was confirmed by an increase in urinary isoflavone excretion of similar magnitude (23.3–142.1 nmol/mg creatinine, P = 0.02). Conclusions This study demonstrated the ability of young girls to consume one daily soy serving and the usefulness of urinary isoflavones as a primary compliance measure. The high urinary isoflavone excretion levels detected in girls as compared to adult women suggest less intestinal degradation and/or greater absorption of isoflavones in nonadult populations. This finding requires further investigations into the pharmacokinetics of isoflavones. PMID:15523482

Hydroxypropyl-beta-cyclodextrin as non-exhaustive extractant for organochlorine pesticides and polychlorinated biphenyls in muck soil.

PubMed

Wong, Fiona; Bidleman, Terry F

2010-05-01

Hydroxypropyl-beta-cyclodextrin (HPCD) was used as a non-exhaustive extractant for organochlorine pesticides (OCs) and polychlorinated biphenyls (PCBs) in muck soil. An optimized extraction method was developed which involved using a HPCD to soil mass ratio of 5.8 with a single extraction period of 20 h. An aging experiment was performed by spiking a muck soil with (13)C-labeled OCs and non-labeled PCBs. The soil was extracted with the optimized HPCD method and Soxhlet apparatus with dichloromethane over 550 d periodically. The HPCD extractability of the spiked OCs was greater than of the native OCs. A decreased in HPCD extractability was observed for the spiked OCs after 550 d of aging and their extractability approached those of the natives. The partition coefficient between HPCD and soil (logK(CD-Soil)) was negatively correlated with the octanol-water partition coefficient (logK(OW)) with r(2)=0.67 and p<0.05. Crown Copyright 2010. Published by Elsevier Ltd. All rights reserved.

Recall of past use of mobile phone handsets.

PubMed

Parslow, R C; Hepworth, S J; McKinney, P A

2003-01-01

Previous studies investigating health effects of mobile phones have based their estimation of exposure on self-reported levels of phone use. This UK validation study assesses the accuracy of reported voice calls made from mobile handsets. Data collected by postal questionnaire from 93 volunteers was compared to records obtained prospectively over 6 months from four network operators. Agreement was measured for outgoing calls using the kappa statistic, log-linear modelling, Spearman correlation coefficient and graphical methods. Agreement for number of calls gained moderate classification (kappa = 0.39) with better agreement for duration (kappa = 0.50). Log-linear modelling produced similar results. The Spearman correlation coefficient was 0.48 for number of calls and 0.60 for duration. Graphical agreement methods demonstrated patterns of over-reporting call numbers (by a factor of 1.7) and duration (by a factor of 2.8). These results suggest that self-reported mobile phone use may not fully represent patterns of actual use. This has implications for calculating exposures from questionnaire data.

Atmospheric concentrations, sources and gas-particle partitioning of PAHs in Beijing after the 29th Olympic Games.

PubMed

Ma, Wan-Li; Sun, De-Zhi; Shen, Wei-Guo; Yang, Meng; Qi, Hong; Liu, Li-Yan; Shen, Ji-Min; Li, Yi-Fan

2011-07-01

A comprehensive sampling campaign was carried out to study atmospheric concentration of polycyclic aromatic hydrocarbons (PAHs) in Beijing and to evaluate the effectiveness of source control strategies in reducing PAHs pollution after the 29th Olympic Games. The sub-cooled liquid vapor pressure (logP(L)(o))-based model and octanol-air partition coefficient (K(oa))-based model were applied based on each seasonal dateset. Regression analysis among log K(P), logP(L)(o) and log K(oa) exhibited high significant correlations for four seasons. Source factors were identified by principle component analysis and contributions were further estimated by multiple linear regression. Pyrogenic sources and coke oven emission were identified as major sources for both the non-heating and heating seasons. As compared with literatures, the mean PAH concentrations before and after the 29th Olympic Games were reduced by more than 60%, indicating that the source control measures were effective for reducing PAHs pollution in Beijing. Copyright © 2011 Elsevier Ltd. All rights reserved.

Structure-activity relationships for novel drug precursor N-substituted-6-acylbenzothiazolon derivatives: A theoretical approach

NASA Astrophysics Data System (ADS)

Sıdır, Yadigar Gülseven; Sıdır, İsa

2013-08-01

In this study, the twelve new modeled N-substituted-6-acylbenzothiazolon derivatives having analgesic analog structure have been investigated by quantum chemical methods using a lot of electronic parameters and structure-activity properties; such as molecular polarizability (α), dipole moment (μ), EHOMO, ELUMO, q-, qH+, molecular volume (Vm), ionization potential (IP), electron affinity (EA), electronegativity (χ), molecular hardness (η), molecular softness (S), electrophilic index (ω), heat of formation (HOF), molar refractivity (MR), octanol-water partition coefficient (log P), thermochemical properties (entropy (S), capacity of heat (Cv)); as to investigate activity relationships with molecular structure. The correlations of log P with Vm, MR, ω, EA, EHOMO - ELUMO (ΔE), HOF in aqueous phase, χ, μ, S, η parameters, respectively are obtained, while the linear relation of log P with IP, Cv, HOF in gas phase are not observed. The log P parameter is obtained to be depending on different properties of compounds due to their complexity.

Increased ventilatory variability and complexity in patients with hyperventilation disorder.

PubMed

Bokov, Plamen; Fiamma, Marie-Noëlle; Chevalier-Bidaud, Brigitte; Chenivesse, Cécile; Straus, Christian; Similowski, Thomas; Delclaux, Christophe

2016-05-15

It has been hypothesized that hyperventilation disorders could be characterized by an abnormal ventilatory control leading to enhanced variability of resting ventilation. The variability of tidal volume (VT) often depicts a nonnormal distribution that can be described by the negative slope characterizing augmented breaths formed by the relationship between the probability density distribution of VT and VT on a log-log scale. The objectives of this study were to describe the variability of resting ventilation [coefficient of variation (CV) of VT and slope], the stability in respiratory control (loop, controller and plant gains characterizing ventilatory-chemoresponsiveness interactions) and the chaotic-like dynamics (embedding dimension, Kappa values characterizing complexity) of resting ventilation in patients with a well-defined dysfunctional breathing pattern characterized by air hunger and constantly decreased PaCO2 during a cardiopulmonary exercise test. Compared with 14 healthy subjects with similar anthropometrics, 23 patients with hyperventilation were characterized by increased variability of resting tidal ventilation (CV of VT median [interquartile]: 26% [19-35] vs. 36% [28-48], P = 0.020; slope: -6.63 [-7.65; -5.36] vs. -3.88 [-5.91; -2.66], P = 0.004) that was not related to increased chemical drive (loop gain: 0.051 [0.039-0.221] vs. 0.044 [0.012-0.087], P = 0.149) but that was related to an increased ventilatory complexity (Kappa values, P < 0.05). Plant gain was decreased in patients and correlated with complexity (with Kappa 5 - degree 5: Rho = -0.48, P = 0.006). In conclusion, well-defined patients suffering from hyperventilation disorder are characterized by increased variability of their resting ventilation due to increased ventilatory complexity with stable ventilatory-chemoresponsiveness interactions. Copyright © 2016 the American Physiological Society.

Size distribution of submarine landslides along the U.S. Atlantic margin

USGS Publications Warehouse

Chaytor, J.D.; ten Brink, Uri S.; Solow, A.R.; Andrews, B.D.

2009-01-01

Assessment of the probability for destructive landslide-generated tsunamis depends on the knowledge of the number, size, and frequency of large submarine landslides. This paper investigates the size distribution of submarine landslides along the U.S. Atlantic continental slope and rise using the size of the landslide source regions (landslide failure scars). Landslide scars along the margin identified in a detailed bathymetric Digital Elevation Model (DEM) have areas that range between 0.89??km2 and 2410??km2 and volumes between 0.002??km3 and 179??km3. The area to volume relationship of these failure scars is almost linear (inverse power-law exponent close to 1), suggesting a fairly uniform failure thickness of a few 10s of meters in each event, with only rare, deep excavating landslides. The cumulative volume distribution of the failure scars is very well described by a log-normal distribution rather than by an inverse power-law, the most commonly used distribution for both subaerial and submarine landslides. A log-normal distribution centered on a volume of 0.86??km3 may indicate that landslides preferentially mobilize a moderate amount of material (on the order of 1??km3), rather than large landslides or very small ones. Alternatively, the log-normal distribution may reflect an inverse power law distribution modified by a size-dependent probability of observing landslide scars in the bathymetry data. If the latter is the case, an inverse power-law distribution with an exponent of 1.3 ?? 0.3, modified by a size-dependent conditional probability of identifying more failure scars with increasing landslide size, fits the observed size distribution. This exponent value is similar to the predicted exponent of 1.2 ?? 0.3 for subaerial landslides in unconsolidated material. Both the log-normal and modified inverse power-law distributions of the observed failure scar volumes suggest that large landslides, which have the greatest potential to generate damaging tsunamis, occur infrequently along the margin. ?? 2008 Elsevier B.V.

Log-normal distribution of the trace element data results from a mixture of stocahstic input and deterministic internal dynamics.

PubMed

Usuda, Kan; Kono, Koichi; Dote, Tomotaro; Shimizu, Hiroyasu; Tominaga, Mika; Koizumi, Chisato; Nakase, Emiko; Toshina, Yumi; Iwai, Junko; Kawasaki, Takashi; Akashi, Mitsuya

2002-04-01

In previous article, we showed a log-normal distribution of boron and lithium in human urine. This type of distribution is common in both biological and nonbiological applications. It can be observed when the effects of many independent variables are combined, each of which having any underlying distribution. Although elemental excretion depends on many variables, the one-compartment open model following a first-order process can be used to explain the elimination of elements. The rate of excretion is proportional to the amount present of any given element; that is, the same percentage of an existing element is eliminated per unit time, and the element concentration is represented by a deterministic negative power function of time in the elimination time-course. Sampling is of a stochastic nature, so the dataset of time variables in the elimination phase when the sample was obtained is expected to show Normal distribution. The time variable appears as an exponent of the power function, so a concentration histogram is that of an exponential transformation of Normally distributed time. This is the reason why the element concentration shows a log-normal distribution. The distribution is determined not by the element concentration itself, but by the time variable that defines the pharmacokinetic equation.

Determination of partition coefficients using 1 H NMR spectroscopy and time domain complete reduction to amplitude-frequency table (CRAFT) analysis.

PubMed

Soulsby, David; Chica, Jeryl A M

2017-08-01

We have developed a simple, direct and novel method for the determination of partition coefficients and partitioning behavior using 1 H NMR spectroscopy combined with time domain complete reduction to amplitude-frequency tables (CRAFT). After partitioning into water and 1-octanol using standard methods, aliquots from each layer are directly analyzed using either proton or selective excitation NMR experiments. Signal amplitudes for each compound from each layer are then extracted directly from the time domain data in an automated fashion and analyzed using the CRAFT software. From these amplitudes, log P and log D 7.4 values can be calculated directly. Phase, baseline and internal standard issues, which can be problematic when Fourier transformed data are used, are unimportant when using time domain data. Furthermore, analytes can contain impurities because only a single resonance is examined and need not be UV active. Using this approach, we examined a variety of pharmaceutically relevant compounds and determined partition coefficients that are in excellent agreement with literature values. To demonstrate the utility of this approach, we also examined salicylic acid in more detail demonstrating an aggregation effect as a function of sample loading and partition coefficient behavior as a function of pH value. This method provides a valuable addition to the medicinal chemist toolbox for determining these important constants. Copyright © 2017 John Wiley & Sons, Ltd. Copyright © 2017 John Wiley & Sons, Ltd.

Index map of cross sections through parts of the Appalachian basin (Kentucky, New York, Ohio, Pennsylvania, Tennessee, Virginia, West Virginia): Chapter E.1 in Coal and petroleum resources in the Appalachian basin: distribution, geologic framework, and geochemical character

USGS Publications Warehouse

Ryder, Robert T.; Trippi, Michael H.; Ruppert, Leslie F.; Ryder, Robert T.

2014-01-01

The appendixes in chapters E.4.1 and E.4.2 include (1) Log ASCII Standard (LAS) files, which encode gamma-ray, neutron, density, and other logs in text files that can be used by most well-logging software programs; and (2) graphic well-log traces. In the appendix to chapter E.4.1, the well-log traces are accompanied by lithologic descriptions with formation tops.

The effect of dispersed Petrobaltic oil droplet size on photosynthetically active radiation in marine environment.

PubMed

Haule, Kamila; Freda, Włodzimierz

2016-04-01

Oil pollution in seawater, primarily visible on sea surface, becomes dispersed as an effect of wave mixing as well as chemical dispersant treatment, and forms spherical oil droplets. In this study, we examined the influence of oil droplet size of highly dispersed Petrobaltic crude on the underwater visible light flux and the inherent optical properties (IOPs) of seawater, including absorption, scattering, backscattering and attenuation coefficients. On the basis of measured data and Mie theory, we calculated the IOPs of dispersed Petrobaltic crude oil in constant concentration, but different log-normal size distributions. We also performed a radiative transfer analysis, in order to evaluate the influence on the downwelling irradiance Ed, remote sensing reflectance Rrs and diffuse reflectance R, using in situ data from the Baltic Sea. We found that during dispersion, there occurs a boundary size distribution characterized by a peak diameter d0  = 0.3 μm causing a maximum E d increase of 40% within 0.5-m depth, and the maximum Ed decrease of 100% at depths below 5 m. Moreover, we showed that the impact of size distribution on the "blue to green" ratios of Rrs and R varies from 24% increase to 27% decrease at the same crude oil concentration.

Aircraft observations of the physical and radiative properties of biomass aerosol particles during SAFARI-2000.

NASA Astrophysics Data System (ADS)

Osborne, S. R.; Haywood, J. M.

2001-12-01

An initial analysis will be shown from the ~80 h of data collected between 2--18 September 2000 by the UK Met Office C-130 aircraft during the dry season campaign of the Southern African Regional Science Initiative (SAFARI-2000). The talk will concentrate on the physical and optical properties of the biomass aerosol. The evolution of the particle size spectrum and its optical properties at emission and after ageing will be shown. The vertical distribution of the biomass plume over the land and sea will be compared in view of the local meteorology. A generalised three log-normal model is shown to represent aged biomass aerosol over the sea areas, both in terms of the number and mass particle size spectra, but also derived optical properties (e.g. asymmetry factor, single scatter albedo (ω 0) and extinction coefficient) as calculated using Mie theory and appropriate refractive indices. ω 0 was determined independently using a particle soot absorption photometer (giving the absorption coefficient at a wavelength of 0.567 μ m) and a nephelometer (giving the scattering coefficients at 0.45, 0.55 and 0.65 μ m). Good agreement was found between the measurements and those obtained from the Mie calculations and observed size distributions. A typical value of ω 0 at 0.55 μ m for aged biomass aerosol was 0.90. The radiative properties of the biomass aerosol over both land and sea will be summarised. Stratocumulus cloud was present on some of the days over the sea and the surprising lack of interaction between the elevated biomass plume (containing significant levels of cloud condensation nuclei) and the cloud capping the marine boundary layer will be illustrated. Using the cloud-free and cloudy case studies we can begin to elucidate the levels of direct and indirect forcing of the biomass aerosol on a regional scale. >http://www.mrfnet.demon.co.uk/africa/SAFARI2000.htm

Well logging evaluation of water-flooded layers and distribution rule of remaining oil in marine sandstone reservoirs of the M oilfield in the Pearl River Mouth basin

NASA Astrophysics Data System (ADS)

Li, Xiongyan; Qin, Ruibao; Gao, Yunfeng; Fan, Hongjun

2017-03-01

In the marine sandstone reservoirs of the M oilfield the water cut is up to 98%, while the recovery factor is only 35%. Additionally, the distribution of the remaining oil is very scattered. In order to effectively assess the potential of the remaining oil, the logging evaluation of the water-flooded layers and the distribution rule of the remaining oil are studied. Based on the log response characteristics, the water-flooded layers can be qualitatively identified. On the basis of the mercury injection experimental data of the evaluation wells, the calculation model of the initial oil saturation is built. Based on conventional logging data, the evaluation model of oil saturation is established. The difference between the initial oil saturation and the residual oil saturation can be used to quantitatively evaluate the water-flooded layers. The evaluation result of the water-flooded layers is combined with the ratio of the water-flooded wells in the marine sandstone reservoirs. As a result, the degree of water flooding in the marine sandstone reservoirs can be assessed. On the basis of structural characteristics and sedimentary environments, the horizontal and vertical water-flooding rules of the different types of reservoirs are elaborated upon, and the distribution rule of the remaining oil is disclosed. The remaining oil is mainly distributed in the high parts of the structure. The remaining oil exists in the top of the reservoirs with good physical properties while the thickness of the remaining oil ranges from 2-5 m. However, the thickness of the remaining oil of the reservoirs with poor physical properties ranges from 5-8 m. The high production of some of the drilled horizontal wells shows that the above distribution rule of the remaining oil is accurate. In the marine sandstone reservoirs of the M oilfield, the research on the well logging evaluation of the water-flooded layers and the distribution rule of the remaining oil has great practical significance to the prediction of the distribution of the remaining oil and the optimization of well locations.

Double stars with wide separations in the AGK3 - II. The wide binaries and the multiple systems*

NASA Astrophysics Data System (ADS)

Halbwachs, J.-L.; Mayor, M.; Udry, S.

2017-02-01

A large observation programme was carried out to measure the radial velocities of the components of a selection of common proper motion (CPM) stars to select the physical binaries. 80 wide binaries (WBs) were detected, and 39 optical pairs were identified. By adding CPM stars with separations close enough to be almost certain that they are physical, a bias-controlled sample of 116 WBs was obtained, and used to derive the distribution of separations from 100 to 30 000 au. The distribution obtained does not match the log-constant distribution, but agrees with the log-normal distribution. The spectroscopic binaries detected among the WB components were used to derive statistical information about the multiple systems. The close binaries in WBs seem to be like those detected in other field stars. As for the WBs, they seem to obey the log-normal distribution of periods. The number of quadruple systems agrees with the no correlation hypothesis; this indicates that an environment conducive to the formation of WBs does not favour the formation of subsystems with periods shorter than 10 yr.

Warfarin: history, tautomerism and activity

NASA Astrophysics Data System (ADS)

Porter, William R.

2010-06-01

The anticoagulant drug warfarin, normally administered as the racemate, can exist in solution in potentially as many as 40 topologically distinct tautomeric forms. Only 11 of these forms for each enantiomer can be distinguished by selected computational software commonly used to estimate octanol-water partition coefficients and/or ionization constants. The history of studies on warfarin tautomerism is reviewed, along with the implications of tautomerism to its biological properties (activity, protein binding and metabolism) and chemical properties (log P, log D, p K a). Experimental approaches to assessing warfarin tautomerism and computational results for different tautomeric forms are presented.

The incidence and role of gullies after logging in a coastal redwood forest

Treesearch

Leslie Reid; N. Dewey; Tom Lisle; Susan Hilton

2010-01-01

The distribution and morphological characteristics of channels were mapped in a redwood forest at Caspar Creek, California, USA, to evaluate the extent to which recent logging has influenced channel conditions in the area. In the North Fork Caspar Creek watershed, second-cycle logging of the early 1990s appears to have triggered increased coalescence of discontinuous...

Statistical Analysis of the Exchange Rate of Bitcoin

PubMed Central

Chu, Jeffrey; Nadarajah, Saralees; Chan, Stephen

2015-01-01

Bitcoin, the first electronic payment system, is becoming a popular currency. We provide a statistical analysis of the log-returns of the exchange rate of Bitcoin versus the United States Dollar. Fifteen of the most popular parametric distributions in finance are fitted to the log-returns. The generalized hyperbolic distribution is shown to give the best fit. Predictions are given for future values of the exchange rate. PMID:26222702

Use of polynomial expressions to describe the bioconcentration of hydrophobic chemicals by fish

DOE Office of Scientific and Technical Information (OSTI.GOV)

Connell, D.W.; Hawker, D.W.

1988-12-01

For the bioconcentration of hydrophobic chemicals by fish, relationships have been previously established between uptake rate constants (k1) and the octanol/water partition coefficient (Kow), and also between the clearance rate constant (k2) and Kow. These have been refined and extended on the basis of data for chlorinated hydrocarbons, and closely related compounds including polychlorinated dibenzodioxins, that covered a wider range of hydrophobicity (2.5 less than log Kow less than 9.5). This has allowed the development of new relationships between log Kow and various factors, including the bioconcentration factor (as log KB), equilibrium time (as log teq), and maximum biotic concentrationmore » (as log CB), which include extremely hydrophobic compounds previously not taken into account. The shape of the curves generated by these equations are in qualitative agreement with theoretical prediction and are described by polynomial expressions which are generally approximately linear over the more limited range of log Kow values used to develop previous relationships. The influences of factors such as hydrophobicity, aqueous solubility, molecular weight, lipid solubility, and also exposure time were considered. Decreasing lipid solubilities of extremely hydrophobic chemicals were found to result in increasing clearance rate constants, as well decreasing equilibrium times and bioconcentration factors.« less

Experimental Solubility Approach to Determine PDMS-Water Partition Constants and PDMS Activity Coefficients.

PubMed

Grant, Sharon; Schacht, Veronika J; Escher, Beate I; Hawker, Darryl W; Gaus, Caroline

2016-03-15

Freely dissolved aqueous concentration and chemical activity are important determinants of contaminant transport, fate, and toxic potential. Both parameters are commonly quantified using Solid Phase Micro-Extraction (SPME) based on a sorptive polymer such as polydimethylsiloxane (PDMS). This method requires the PDMS-water partition constants, KPDMSw, or activity coefficient to be known. For superhydrophobic contaminants (log KOW >6), application of existing methods to measure these parameters is challenging, and independent measures to validate KPDMSw values would be beneficial. We developed a simple, rapid method to directly measure PDMS solubilities of solid contaminants, SPDMS(S), which together with literature thermodynamic properties was then used to estimate KPDMSw and activity coefficients in PDMS. PDMS solubility for the test compounds (log KOW 7.2-8.3) ranged over 3 orders of magnitude (4.1-5700 μM), and was dependent on compound class. For polychlorinated biphenyls (PCBs) and polychlorinated dibenzo-p-dioxins (PCDDs), solubility-derived KPDMSw increased linearly with hydrophobicity, consistent with trends previously reported for less chlorinated congeners. In contrast, subcooled liquid PDMS solubilities, SPDMS(L), were approximately constant within a compound class. SPDMS(S) and KPDMSw can therefore be predicted for a compound class with reasonable robustness based solely on the class-specific SPDMS(L) and a particular congener's entropy of fusion, melting point, and aqueous solubility.

Bioaccumulation and tissue distribution of antibiotics in wild marine fish from Laizhou Bay, North China.

PubMed

Liu, Sisi; Bekele, Tadiyose-Girma; Zhao, Hongxia; Cai, Xiyun; Chen, Jingwen

2018-08-01

Information about bioaccumulation and tissue distribution of antibiotics in wild marine fish is still limited. In the present study, tissue levels, bioaccumulation and distribution patterns of 9 sulfonamide (SA), trimethoprim (TMP), 5 fluoroquinolone (FQ), and 4 macrolide (ML) antibiotics were investigated in gill, muscle, kidney, and liver tissues of seven wild fish species collected from Laizhou Bay, North China in 2016. All the 19 antibiotics were detected in these fish tissues with the total concentrations ranging from 22ng/g dry weight (dw) to 500ng/g dw. The mean values of logarithm bioaccumulation factors (BAFs) in the gills, muscles, kidneys, and livers ranged from 2.2 to 4.8, 1.9 to 4.0, 2.5 to 4.9, and 2.5 to 5.4, respectively. Log BAFs of antibiotics in these tissues significantly increased (r=0.61-0.77, p<0.001) with their logarithm values of liposome-water distribution coefficient (D lipw ) except in the muscles, suggesting that D lipw can well assess the bioaccumulation potentials of antibiotics in phospholipid-rich tissues. In general, the SAs, TMP, and FQs were primarily accumulated in the muscles and the MLs were primarily in the livers, which may be related to their toxicokinetic processes of these marine fish. The present study for the first time reported the tissue distribution patterns of antibiotics in wild marine fish. Copyright © 2018 Elsevier B.V. All rights reserved.

Quantitative structure-activity relationship for the partition coefficient of hydrophobic compounds between silicone oil and air.

PubMed

Qu, Yanfei; Ma, Yongwen; Wan, Jinquan; Wang, Yan

2018-06-01

The silicon oil-air partition coefficients (K SiO/A ) of hydrophobic compounds are vital parameters for applying silicone oil as non-aqueous-phase liquid in partitioning bioreactors. Due to the limited number of K SiO/A values determined by experiment for hydrophobic compounds, there is an urgent need to model the K SiO/A values for unknown chemicals. In the present study, we developed a universal quantitative structure-activity relationship (QSAR) model using a sequential approach with macro-constitutional and micromolecular descriptors for silicone oil-air partition coefficients (K SiO/A ) of hydrophobic compounds with large structural variance. The geometry optimization and vibrational frequencies of each chemical were calculated using the hybrid density functional theory at the B3LYP/6-311G** level. Several quantum chemical parameters that reflect various intermolecular interactions as well as hydrophobicity were selected to develop QSAR model. The result indicates that a regression model derived from logK SiO/A , the number of non-hydrogen atoms (#nonHatoms) and energy gap of E LUMO and E HOMO (E LUMO -E HOMO ) could explain the partitioning mechanism of hydrophobic compounds between silicone oil and air. The correlation coefficient R 2 of the model is 0.922, and the internal and external validation coefficient, Q 2 LOO and Q 2 ext , are 0.91 and 0.89 respectively, implying that the model has satisfactory goodness-of-fit, robustness, and predictive ability and thus provides a robust predictive tool to estimate the logK SiO/A values for chemicals in application domain. The applicability domain of the model was visualized by the Williams plot.

Scoring in genetically modified organism proficiency tests based on log-transformed results.

PubMed

Thompson, Michael; Ellison, Stephen L R; Owen, Linda; Mathieson, Kenneth; Powell, Joanne; Key, Pauline; Wood, Roger; Damant, Andrew P

2006-01-01

The study considers data from 2 UK-based proficiency schemes and includes data from a total of 29 rounds and 43 test materials over a period of 3 years. The results from the 2 schemes are similar and reinforce each other. The amplification process used in quantitative polymerase chain reaction determinations predicts a mixture of normal, binomial, and lognormal distributions dominated by the latter 2. As predicted, the study results consistently follow a positively skewed distribution. Log-transformation prior to calculating z-scores is effective in establishing near-symmetric distributions that are sufficiently close to normal to justify interpretation on the basis of the normal distribution.

Learning coefficient of generalization error in Bayesian estimation and vandermonde matrix-type singularity.

PubMed

Aoyagi, Miki; Nagata, Kenji

2012-06-01

The term algebraic statistics arises from the study of probabilistic models and techniques for statistical inference using methods from algebra and geometry (Sturmfels, 2009 ). The purpose of our study is to consider the generalization error and stochastic complexity in learning theory by using the log-canonical threshold in algebraic geometry. Such thresholds correspond to the main term of the generalization error in Bayesian estimation, which is called a learning coefficient (Watanabe, 2001a , 2001b ). The learning coefficient serves to measure the learning efficiencies in hierarchical learning models. In this letter, we consider learning coefficients for Vandermonde matrix-type singularities, by using a new approach: focusing on the generators of the ideal, which defines singularities. We give tight new bound values of learning coefficients for the Vandermonde matrix-type singularities and the explicit values with certain conditions. By applying our results, we can show the learning coefficients of three-layered neural networks and normal mixture models.

A new spatial snow distribution in hydrological models parameterized from observed spatial variability of precipitation.

NASA Astrophysics Data System (ADS)

Skaugen, Thomas; Weltzien, Ingunn

2016-04-01

The traditional catchment hydrological model with its many free calibration parameters is not a well suited tool for prediction under conditions for which is has not been calibrated. Important tasks for hydrological modelling such as prediction in ungauged basins and assessing hydrological effects of climate change are hence not solved satisfactory. In order to reduce the number of calibration parameters in hydrological models we have introduced a new model which uses a dynamic gamma distribution as the spatial frequency distribution of snow water equivalent (SWE). The parameters are estimated from observed spatial variability of precipitation and the magnitude of accumulation and melting events and are hence not subject to calibration. The relationship between spatial mean and variance of precipitation is found to follow a pattern where decreasing temporal correlation with increasing accumulation or duration of the event leads to a levelling off or even a decrease of the spatial variance. The new model for snow distribution is implemented in the, already parameter parsimonious, DDD (Distance Distribution Dynamics) hydrological model and was tested for 71 Norwegian catchments. We compared the new snow distribution model with the current operational snow distribution model where a fixed, calibrated coefficient of variation parameterizes a log-normal model for snow distribution. Results show that the precision of runoff simulations is equal, but that the new snow distribution model better simulates snow covered area (SCA) when compared with MODIS satellite derived snow cover. In addition, SWE is simulated more realistically in that seasonal snow is melted out and the building up of "snow towers" is prevented and hence spurious trends in SWE.

Reduction of chlortetracycline residues in manure from therapeutically-treated beef calves

USDA-ARS?s Scientific Manuscript database

The heavily-used antibacterials, triclosan (TCS) and triclocarban (TCC) are common contaminants of biosolids that are accumulated and adsorbed into waste-water treatment plants. These compounds are highly persistent because they present high octanol-water partitioning coefficients (log10 Kow of 4.9...

A cross-site comparison of methods used for hydrogeologic characterization of the Galena-Platteville aquifer in Illinois and Wisconsin, with examples from selected Superfund sites

USGS Publications Warehouse

Kay, Robert T.; Mills, Patrick C.; Dunning, Charles P.; Yeskis, Douglas J.; Ursic, James R.; Vendl, Mark

2004-01-01

The effectiveness of 28 methods used to characterize the fractured Galena-Platteville aquifer at eight sites in northern Illinois and Wisconsin is evaluated. Analysis of government databases, previous investigations, topographic maps, aerial photographs, and outcrops was essential to understanding the hydrogeology in the area to be investigated. The effectiveness of surface-geophysical methods depended on site geology. Lithologic logging provided essential information for site characterization. Cores were used for stratigraphy and geotechnical analysis. Natural-gamma logging helped identify the effect of lithology on the location of secondary- permeability features. Caliper logging identified large secondary-permeability features. Neutron logs identified trends in matrix porosity. Acoustic-televiewer logs identified numerous secondary-permeability features and their orientation. Borehole-camera logs also identified a number of secondary-permeability features. Borehole ground-penetrating radar identified lithologic and secondary-permeability features. However, the accuracy and completeness of this method is uncertain. Single-point-resistance, density, and normal resistivity logs were of limited use. Water-level and water-quality data identified flow directions and indicated the horizontal and vertical distribution of aquifer permeability and the depth of the permeable features. Temperature, spontaneous potential, and fluid-resistivity logging identified few secondary-permeability features at some sites and several features at others. Flowmeter logging was the most effective geophysical method for characterizing secondary-permeability features. Aquifer tests provided insight into the permeability distribution, identified hydraulically interconnected features, the presence of heterogeneity and anisotropy, and determined effective porosity. Aquifer heterogeneity prevented calculation of accurate hydraulic properties from some tests. Different methods, such as flowmeter logging and slug testing, occasionally produced different interpretations. Aquifer characterization improved with an increase in the number of data points, the period of data collection, and the number of methods used.

An Investigation of the Sampling Distributions of Equating Coefficients.

ERIC Educational Resources Information Center

Baker, Frank B.

1996-01-01

Using the characteristic curve method for dichotomously scored test items, the sampling distributions of equating coefficients were examined. Simulations indicate that for the equating conditions studied, the sampling distributions of the equating coefficients appear to have acceptable characteristics, suggesting confidence in the values obtained…

Spontaneous fluctuations in cerebral blood flow: insights from extended-duration recordings in humans

NASA Technical Reports Server (NTRS)

Zhang, R.; Zuckerman, J. H.; Levine, B. D.; Blomqvist, C. G. (Principal Investigator)

2000-01-01

To determine the dependence of cerebral blood flow (CBF) on arterial pressure over prolonged time periods, we measured beat-to-beat changes in mean CBF velocity in the middle cerebral artery (transcranial Doppler) and mean arterial pressure (Finapres) continuously for 2 h in six healthy subjects (5 men and 1 woman, 18-40 yr old) during supine rest. Fluctuations in velocity and pressure were quantified by the range [(peak - trough)/mean] and coefficients of variation (SD/mean) in the time domain and by spectral analysis in the frequency domain. Mean velocity and pressure over the 2-h recordings were 60 +/- 7 cm/s and 83 +/- 8 mmHg, associated with ranges of 77 +/- 8 and 89 +/- 10% and coefficients of variation of 9.3 +/- 2.2 and 7.9 +/- 2.3%, respectively. Spectral power of the velocity and pressure was predominantly distributed in the frequency range of 0.00014-0.1 Hz and increased inversely with frequency, indicating characteristics of an inverse power law (1/f(alpha)). However, linear regression on a log-log scale revealed that the slope of spectral power of pressure and velocity was steeper in the high-frequency (0.02-0.5 Hz) than in the low-frequency range (0.002-0.02 Hz), suggesting different regulatory mechanisms in these two frequency ranges. Furthermore, the spectral slope of pressure was significantly steeper than that of velocity in the low-frequency range, consistent with the low transfer function gain and low coherence estimated at these frequencies. We conclude that 1) long-term fluctuations in CBF velocity are prominent and similar to those observed in arterial pressure, 2) spectral power of CBF velocity reveals characteristics of 1/f(alpha), and 3) cerebral attenuation of oscillations in CBF velocity in response to changes in pressure may be more effective at low than that at high frequencies, emphasizing the frequency dependence of cerebral autoregulation.

DHI evaluation by combining rock physics simulation and statistical techniques for fluid identification of Cambrian-to-Cretaceous clastic reservoirs in Pakistan

NASA Astrophysics Data System (ADS)

Ahmed, Nisar; Khalid, Perveiz; Shafi, Hafiz Muhammad Bilal; Connolly, Patrick

2017-10-01

The use of seismic direct hydrocarbon indicators is very common in exploration and reservoir development to minimise exploration risk and to optimise the location of production wells. DHIs can be enhanced using AVO methods to calculate seismic attributes that approximate relative elastic properties. In this study, we analyse the sensitivity to pore fluid changes of a range of elastic properties by combining rock physics studies and statistical techniques and determine which provide the best basis for DHIs. Gassmann fluid substitution is applied to the well log data and various elastic properties are evaluated by measuring the degree of separation that they achieve between gas sands and wet sands. The method has been applied successfully to well log data from proven reservoirs in three different siliciclastic environments of Cambrian, Jurassic, and Cretaceous ages. We have quantified the sensitivity of various elastic properties such as acoustic and extended elastic (EEI) impedances, elastic moduli ( K sat and K sat- μ), lambda-mu-rho method ( λρ and μρ), P-to-S-wave velocity ratio ( V P/ V S), and Poisson's ratio ( σ) at fully gas/water saturation scenarios. The results are strongly dependent on the local geological settings and our modeling demonstrates that for Cambrian and Cretaceous reservoirs, K sat- μ, EEI, V P/ V S, and σ are more sensitive to pore fluids (gas/water). For the Jurassic reservoir, the sensitivity of all elastic and seismic properties to pore fluid reduces due to high overburden pressure and the resultant low porosity. Fluid indicators are evaluated using two metrics: a fluid indicator coefficient based on a Gaussian model and an overlap coefficient which makes no assumptions about a distribution model. This study will provide a potential way to identify gas sand zones in future exploration.

3D geomechanical modeling and numerical simulation of in-situ stress fields in shale reservoirs: A case study of the lower Cambrian Niutitang formation in the Cen'gong block, South China

NASA Astrophysics Data System (ADS)

Liu, Jingshou; Ding, Wenlong; Yang, Haimeng; Wang, Ruyue; Yin, Shuai; Li, Ang; Fu, Fuquan

2017-08-01

An analysis of the in-situ state of stress in a shale reservoir was performed based on comprehensive information about the subsurface properties from wellbores established during the development of an oil and gas field. Industrial-level shale gas production has occurred in the Niutitang formation of the lower Cambrian Cen'gong block, South China. In this study, data obtained from hydraulic fracturing, drilling-induced fractures, borehole breakout, global positioning system (GPS), and well deviation statistics have been used to determine the orientation of the maximum horizontal principal stress. Additionally, hydraulic fracturing and multi-pole array acoustic logging (XMAC) were used to determine the vertical variations in the in-situ stress magnitude. Based on logging interpretation and mechanical experiments, the spatial distributions of mechanical parameters were obtained by seismic inversion, and a 3D heterogeneous geomechanical model was established using a finite element stress analysis approach to simulate the in-situ stress fields. The effects of depth, faults, rock mechanics, and layer variations on the principal stresses, horizontal stress difference (Δσ), horizontal stress difference coefficient (Kh), and stress type coefficient (Sp) were determined. The results show that the direction of the maximum principal stress is ESE 120°. Additionally, the development zones of natural fractures appear to correlate with regions with high principal stress differences. At depths shallower than 375 m, the stress type is mainly a thrust faulting stress regime. At depths ranging from 375 to 950 m, the stress type is mainly a strike-slip faulting stress regime. When the depth is > 950 m, the stress type is mainly a normal faulting stress regime. Depth, fault orientation, and rock mechanics all affect the type of stress. The knowledge regarding the Cen'gong block is reliable and can improve borehole stability, casing set point determination, well deployment optimization, and fracturing area selection.

Predicting phenolic acid absorption in Caco-2 cells: a theoretical permeability model and mechanistic study.

PubMed

Farrell, Tracy L; Poquet, Laure; Dew, Tristan P; Barber, Stuart; Williamson, Gary

2012-02-01

There is a considerable need to rationalize the membrane permeability and mechanism of transport for potential nutraceuticals. The aim of this investigation was to develop a theoretical permeability equation, based on a reported descriptive absorption model, enabling calculation of the transcellular component of absorption across Caco-2 monolayers. Published data for Caco-2 permeability of 30 drugs transported by the transcellular route were correlated with the descriptors 1-octanol/water distribution coefficient (log D, pH 7.4) and size, based on molecular mass. Nonlinear regression analysis was used to derive a set of model parameters a', β', and b' with an integrated molecular mass function. The new theoretical transcellular permeability (TTP) model obtained a good fit of the published data (R² = 0.93) and predicted reasonably well (R² = 0.86) the experimental apparent permeability coefficient (P(app)) for nine non-training set compounds reportedly transported by the transcellular route. For the first time, the TTP model was used to predict the absorption characteristics of six phenolic acids, and this original investigation was supported by in vitro Caco-2 cell mechanistic studies, which suggested that deviation of the P(app) value from the predicted transcellular permeability (P(app)(trans)) may be attributed to involvement of active uptake, efflux transporters, or paracellular flux.

The evolution of high summit metabolism and cold tolerance in birds and its impact on present-day distributions.

PubMed

Swanson, David L; Garland, Theodore

2009-01-01

Summit metabolic rate (M(sum), maximum cold-induced metabolic rate) is positively correlated with cold tolerance in birds, suggesting that high M(sum) is important for residency in cold climates. However, the phylogenetic distribution of high M(sum) among birds and the impact of its evolution on current distributions are not well understood. Two potential adaptive hypotheses might explain the phylogenetic distribution of high M(sum) among birds. The cold adaptation hypothesis contends that species wintering in cold climates should have higher M(sum) than species wintering in warmer climates. The flight adaptation hypothesis suggests that volant birds might be capable of generating high M(sum) as a byproduct of their muscular capacity for flight; thus, variation in M(sum) should be associated with capacity for sustained flight, one indicator of which is migration. We collected M(sum) data from the literature for 44 bird species and conducted both conventional and phylogenetically informed statistical analyses to examine the predictors of M(sum) variation. Significant phylogenetic signal was present for log body mass, log mass-adjusted M(sum), and average temperature in the winter range. In multiple regression models, log body mass, winter temperature, and clade were significant predictors of log M(sum). These results are consistent with a role for climate in determining M(sum) in birds, but also indicate that phylogenetic signal remains even after accounting for associations indicative of adaptation to winter temperature. Migratory strategy was never a significant predictor of log M(sum) in multiple regressions, a result that is not consistent with the flight adaptation hypothesis.

Uniwavelength lidar sensitivity to spherical aerosol microphysical properties for the interpretation of Lagrangian stratospheric observations

NASA Astrophysics Data System (ADS)

Jumelet, Julien; David, Christine; Bekki, Slimane; Keckhut, Philippe

2009-01-01

The determination of stratospheric particle microphysical properties from multiwavelength lidar, including Rayleigh and/or Raman detection, has been widely investigated. However, most lidar systems are uniwavelength operating at 532 nm. Although the information content of such lidar data is too limited to allow the retrieval of the full size distribution, the coupling of two or more uniwavelength lidar measurements probing the same moving air parcel may provide some meaningful size information. Within the ORACLE-O3 IPY project, the coordination of several ground-based lidars and the CALIPSO (Cloud-Aerosol Lidar and Infrared Pathfinder Satellite Observation) space-borne lidar is planned during measurement campaigns called MATCH-PSC (Polar Stratospheric Clouds). While probing the same moving air masses, the evolution of the measured backscatter coefficient (BC) should reflect the variation of particles microphysical properties. A sensitivity study of 532 nm lidar particle backscatter to variations of particles size distribution parameters is carried out. For simplicity, the particles are assumed to be spherical (liquid) particles and the size distribution is represented with a unimodal log-normal distribution. Each of the four microphysical parameters (i.e. log-normal size distribution parameters, refractive index) are analysed separately, while the three others are remained set to constant reference values. Overall, the BC behaviour is not affected by the initial values taken as references. The total concentration (N0) is the parameter to which BC is least sensitive, whereas it is most sensitive to the refractive index (m). A 2% variation of m induces a 15% variation of the lidar BC, while the uncertainty on the BC retrieval can also reach 15%. This result underlines the importance of having both an accurate lidar inversion method and a good knowledge of the temperature for size distribution retrieval techniques. The standard deviation ([sigma]) is the second parameter to which BC is most sensitive to. Yet, the impact of m and [sigma] on BC variations is limited by the realistic range of their variations. The mean radius (rm) of the size distribution is thus the key parameter for BC, as it can vary several-fold. BC is most sensitive to the presence of large particles. The sensitivity of BC to rm and [sigma] variations increases when the initial size distributions are characterized by low rm and large [sigma]. This makes lidar more suitable to detect particles growing on background aerosols than on volcanic aerosols.

Bimodal Distributions of Ozone in Relation to Water Vapor, Cloud Hydrometeors, and Other Chemical Tracers Over the Tropical Western Pacific

NASA Astrophysics Data System (ADS)

Steinmann, K. M.; Diao, M.

2017-12-01

The main objective of this work is to use the in-situ observations from the 2014 NSF Convective Transport of Active Species in the Tropics (CONTRAST) campaign to analyze the relationships among the distributions of ozone, water vapor, relative humidity, cloud hydrometers, and other chemical tracers in the Tropical Western Pacific. Previous analysis by Pan et al.(2015) observed a bimodal distribution of ozone: The first mode was observed around 20 ppbv and the second mode was observed around 60 ppbv. When RH was restricted to between 45% and 100%, the second mode was no longer observed, leaving only the first mode. Based on those results, this study looks at the distributions of different chemical tracers, RH, and water vapor. Preliminary analysis shows an increased concentration of ozone around a pressure of 150 hPa for "clear-sky" conditions, while the ozone concentration at the same pressure level for "in-cloud" conditions was around 40 ppbv lower. The differences between "clear-sky" and "in-cloud" average ozone concentrations become much smaller when restricting the analyzing RH to above 45%, indicating that ozone distributions have a stronger relationship with the magnitudes of RH than with the existence of clouds. The contrast between "clear-sky" and "in-cloud" conditions was not clearly observed for carbon monoxide (CO), CH3CN, or HCN. An anti-correlation is clearly observed in a ΔO3 vs. ΔLog10Q plot (where Q stands for water vapor mixing ratio), where larger ΔO3 values are observed at lower ΔLog10Q values. In addition, a weak anti-correlation is also observed in plots for ozone vs. Log10Q. When analyzing CO concentrations, only a weak anti-correlation is observed in a CO vs. Log10Q, while no strong correlation was observed in ΔCO vs. ΔLog10Q. For two biomass burning tracers, CH3CN and HCN, a positive correlation is observed between CH3CN and Log10Q, but an anti-correlation is observed between HCN and Log10Q. Analysis of vertical velocity, updraft frequency, and potential temperature will also be examined.

[Distribution of individuals by spontaneous frequencies of lymphocytes with micronuclei. Particularity and consequences].

PubMed

Serebrianyĭ, A M; Akleev, A V; Aleshchenko, A V; Antoshchina, M M; Kudriashova, O V; Riabchenko, N I; Semenova, L P; Pelevina, I I

2011-01-01

By micronucleus (MN) assay with cytokinetic cytochalasin B block, the mean frequency of blood lymphocytes with MN has been determined in 76 Moscow inhabitants, 35 people from Obninsk and 122 from Chelyabinsk region. In contrast to the distribution of individuals on spontaneous frequency of cells with aberrations, which was shown to be binomial (Kusnetzov et al., 1980), the distribution of individuals on the spontaneous frequency of cells with MN in all three massif can be acknowledged as log-normal (chi2 test). Distribution of individuals in the joined massifs (Moscow and Obninsk inhabitants) and in the unique massif of all inspected with great reliability must be acknowledged as log-normal (0.70 and 0.86 correspondingly), but it cannot be regarded as Poisson, binomial or normal. Taking into account that log-normal distribution of children by spontaneous frequency of lymphocytes with MN has been observed by the inspection of 473 children from different kindergartens in Moscow we can make the conclusion that log-normal is regularity inherent in this type of damage of lymphocytes genome. On the contrary the distribution of individuals on induced by irradiation in vitro lymphocytes with MN frequency in most cases must be acknowledged as normal. This distribution character points out that damage appearance in the individual (genomic instability) in a single lymphocytes increases the probability of the damage appearance in another lymphocytes. We can propose that damaged stem cells lymphocyte progenitor's exchange by information with undamaged cells--the type of the bystander effect process. It can also be supposed that transmission of damage to daughter cells occurs in the time of stem cells division.

An appraisal of subsurface geology and groundwater resources of Owerri and environs based on electrical resistivity survey and borehole data evaluation.

PubMed

Ibe, K M; Uzoukwu, S C

2001-09-01

The research was aimed at determining the depth to the water table, aquifer thickness and subsurface geology of the study area thus revealing its groundwater distribution as well as its potential as a substitute to the surface water resources. Vertical electrical soundings were carried out in the study area with maximum electrode spread. The Schlumberger electrode configuration technique was adopted. VES data were processed using Schlumberger analysis package. Lithologic logs of already existing boreholes in the study area were collected, evaluated and comparison were carried out. The results reveal alternating layers of sands, sandstones, gravel and clay. The lithologic logs revealed that the study area is underlain by coastal sands (Benin formation). The water table varies from 10-64 m and thickness of the aquifer ranges from 20-80 m. Results show that the study area is underlain by a thick extensive aquifer that has a transmissivity of 2.8 x 10(-2) m2 s(-1) to 3.3 x 10(-1) m2 s(-1) and storativity 1.44 x 10(-4) to 1.68 x 10(-3) m s(-1) values. The specific yield is about 0.31. The sandy component of the study area forms more than 90% of the sequence, therefore the permeability, the transmissivity and the storage coefficient are high with an excellent source of groundwater resources.

Magnitude, frequency, and trends of floods at gaged and ungaged sites in Washington, based on data through water year 2014

USGS Publications Warehouse

Mastin, Mark C.; Konrad, Christopher P.; Veilleux, Andrea G.; Tecca, Alison E.

2016-09-20

An investigation into the magnitude and frequency of floods in Washington State computed the annual exceedance probability (AEP) statistics for 648 U.S. Geological Survey unregulated streamgages in and near the borders of Washington using the recorded annual peak flows through water year 2014. This is an updated report from a previous report published in 1998 that used annual peak flows through the water year 1996. New in this report, a regional skew coefficient was developed for the Pacific Northwest region that includes areas in Oregon, Washington, Idaho and western Montana within the Columbia River drainage basin south of the United States-Canada border, the coastal areas of Oregon and western Washington, and watersheds draining into Puget Sound, Washington. The skew coefficient is an important term in the Log Pearson Type III equation used to define the distribution of the log-transformed annual peaks. The Expected Moments Algorithm was used to fit historical and censored peak-flow data to the log Pearson Type III distribution. A Multiple Grubb-Beck test was employed to censor low outliers of annual peak flows to improve on the frequency distribution. This investigation also includes a section on observed trends in annual peak flows that showed significant trends (p-value < 0.05) in 21 of 83 long-term sites, but with small magnitude Kendall tau values suggesting a limited monotonic trend in the time series of annual peaks. Most of the sites with a significant trend in western Washington were positive and all the sites with significant trends (three sites) in eastern Washington were negative.Multivariate regression analysis with measured basin characteristics and the AEP statistics at long-term, unregulated, and un-urbanized (defined as drainage basins with less than 5 percent impervious land cover for this investigation) streamgages within Washington and some in Idaho and Oregon that are near the Washington border was used to develop equations to estimate AEP statistics at ungaged basins. Washington was divided into four regions to improve the accuracy of the regression equations; a set of equations for eight selected AEPs and for each region were constructed. Selected AEP statistics included the annual peak flows that equaled or exceeded 50, 20, 10, 4, 2, 1, 0.5 and 0.2 percent of the time equivalent to peak flows for peaks with a 2-, 5-, 10-, 25-, 50-, 100-, 200-, and 500-year recurrence intervals, respectively. Annual precipitation and drainage area were the significant basin characteristics in the regression equations for all four regression regions in Washington and forest cover was significant for the two regression regions in eastern Washington. Average standard error of prediction for the regional regression equations ranged from 70.19 to 125.72 percent for Regression Regions 1 and 2 on the eastern side of the Cascade Mountains and from 43.22 to 58.04 percent for Regression Regions 3 and 4 on the western side of the Cascade Mountains. The pseudo coefficient of determination (where a value of 100 signifies a perfect regression model) ranged from 68.39 to 90.68 for Regression Regions 1 and 2, and 92.35 to 95.44 for Regions 3 and 4.The calculated AEP statistics for the streamgages and the regional regression equations are expected to be incorporated into StreamStats after the publication of this report. StreamStats is the interactive Web-based map tool created by the U.S. Geological Survey to allow the user to choose a streamgage and obtain published statistics or choose ungaged locations where the program automatically applies the regional regression equations and computes the estimates of the AEP statistics.

A method to describe inelastic gamma field distribution in neutron gamma density logging.

PubMed

Zhang, Feng; Zhang, Quanying; Liu, Juntao; Wang, Xinguang; Wu, He; Jia, Wenbao; Ti, Yongzhou; Qiu, Fei; Zhang, Xiaoyang

2017-11-01

Pulsed neutron gamma density logging (NGD) is of great significance for radioprotection and density measurement in LWD, however, the current methods have difficulty in quantitative calculation and single factor analysis for the inelastic gamma field distribution. In order to clarify the NGD mechanism, a new method is developed to describe the inelastic gamma field distribution. Based on the fast-neutron scattering and gamma attenuation, the inelastic gamma field distribution is characterized by the inelastic scattering cross section, fast-neutron scattering free path, formation density and other parameters. And the contribution of formation parameters on the field distribution is quantitatively analyzed. The results shows the contribution of density attenuation is opposite to that of inelastic scattering cross section and fast-neutron scattering free path. And as the detector-spacing increases, the density attenuation gradually plays a dominant role in the gamma field distribution, which means large detector-spacing is more favorable for the density measurement. Besides, the relationship of density sensitivity and detector spacing was studied according to this gamma field distribution, therefore, the spacing of near and far gamma ray detector is determined. The research provides theoretical guidance for the tool parameter design and density determination of pulsed neutron gamma density logging technique. Copyright © 2017 Elsevier Ltd. All rights reserved.

Confidence bounds and hypothesis tests for normal distribution coefficients of variation

Treesearch

Steve Verrill; Richard A. Johnson

2007-01-01

For normally distributed populations, we obtain confidence bounds on a ratio of two coefficients of variation, provide a test for the equality of k coefficients of variation, and provide confidence bounds on a coefficient of variation shared by k populations.

Lipophilicity assessment of basic drugs (log P(o/w) determination) by a chromatographic method.

PubMed

Pallicer, Juan M; Sales, Joaquim; Rosés, Martí; Ràfols, Clara; Bosch, Elisabeth

2011-09-16

A previously reported chromatographic method to determine the 1-octanol/water partition coefficient (log P(o/w)) of organic compounds is used to estimate the hydrophobicity of bases, mainly commercial drugs with diverse chemical nature and pK(a) values higher than 9. For that reason, mobile phases buffered at high pH to avoid the ionization of the solutes and three different columns (Phenomenex Gemini NX, Waters XTerra RP-18 and Waters XTerra MS C(18)) with appropriate alkaline-resistant stationary phases have been used. Non-ionizable substances studied in previous works were also included in the set of compounds to evaluate the consistency of the method. The results showed that all the columns provide good estimations of the log P(o/w) for most of the compounds included in this study. The Gemini NX column has been selected to calculate log P(o/w) values of the set of studied drugs, and really good correlations between the determined log P(o/w) values and those considered as reference were obtained, proving the ability of the procedure for the lipophilicity assessment of bioactive compounds with very different structures and functionalities. Copyright © 2011 Elsevier B.V. All rights reserved.

Characterization of five passive sampling devices for monitoring of pesticides in water.

PubMed

Ahrens, Lutz; Daneshvar, Atlasi; Lau, Anna E; Kreuger, Jenny

2015-07-31

Five different passive sampler devices were characterized under laboratory conditions for measurement of 124 legacy and current used pesticides in water. In addition, passive sampler derived time-weighted average (TWA) concentrations were compared to time-integrated active sampling in the field. Sampling rates (RS) and passive sampler-water partition coefficients (KPW) were calculated for individual pesticides using silicone rubber (SR), polar organic chemical integrative sampler (POCIS)-A, POCIS-B, Chemcatcher(®) SDB-RPS and Chemcatcher(®) C18. The median RS (Lday(-1)) decreased as follows: SR (0.86)>POCIS-B (0.22)>POCIS-A (0.18)>Chemcatcher(®) SDB-RPS (0.05)>Chemcatcher(®) C18 (0.02), while the median logKPW (Lkg(-1)) decreased as follows: POCIS-B (4.78)>POCIS-A (4.56)>Chemcatcher(®) SDB-RPS (3.17)>SR (3.14)>Chemcatcher(®)C18 (2.71). The uptake of the selected compounds depended on their physicochemical properties, i.e. SR showed a better uptake for more hydrophobic compounds (log octanol-water partition coefficient (KOW)>5.3), whereas POCIS-A, POCIS-B and Chemcatcher(®) SDB-RPS were more suitable for hydrophilic compounds (logKOW<0.70). Overall, the comparison between passive sampler and time-integrated active sampler concentrations showed a good agreement and the tested passive samplers were suitable for capturing compounds with a wide range of KOW's in water. Copyright © 2015 Elsevier B.V. All rights reserved.

Brominated flame retardants in the urban atmosphere of Northeast China: concentrations, temperature dependence and gas-particle partitioning.

PubMed

Qi, Hong; Li, Wen-Long; Liu, Li-Yan; Song, Wei-Wei; Ma, Wan-Li; Li, Yi-Fan

2014-09-01

57 pairs of air samples (gas and particle phases) were collected using a high volume air sampler in a typical city of Northeast China. Brominated flame retardants (BFRs) including 13 polybrominated diphenyl ethers (PBDEs, including BDEs 17, 28, 47, 49, 66, 85, 99, 100, 138, 153, 154, 183, and 209) and 9 alternative BFRs (p-TBX, PBBZ, PBT, PBEB, DPTE, HBBZ, γ-HBCD, BTBPE, and DBDPE) were analyzed. The annual average total concentrations of the 13 PBDEs and the 9 alternative BFRs were 69 pg/m(3) and 180 pg/m(3), respectively. BDE 209 and γ-HBCD were the dominant congeners, according to the one-year study. The partial pressure of BFRs in the gas phase was significantly correlated with the ambient temperature, except for BDE 85, γ-HBCD and DBDPE, indicating the important influence of ambient temperature on the behavior of BFRs in the atmosphere. It was found that the gas-particle partitioning coefficients (logKp) for most low molecular weight BFRs were highly temperature dependent as well. Gas-particle partitioning coefficients (logKp) also correlated with the sub-cooled liquid vapor pressure (logPL(o)). Our results indicated that absorption into organic matter is the main control mechanism for the gas-particle partitioning of atmospheric PBDEs. Copyright © 2014 Elsevier B.V. All rights reserved.

Comparing Multiple-Group Multinomial Log-Linear Models for Multidimensional Skill Distributions in the General Diagnostic Model. Research Report. ETS RR-08-35

ERIC Educational Resources Information Center

Xu, Xueli; von Davier, Matthias

2008-01-01

The general diagnostic model (GDM) utilizes located latent classes for modeling a multidimensional proficiency variable. In this paper, the GDM is extended by employing a log-linear model for multiple populations that assumes constraints on parameters across multiple groups. This constrained model is compared to log-linear models that assume…

An efficient algorithm for accurate computation of the Dirichlet-multinomial log-likelihood function.

PubMed

Yu, Peng; Shaw, Chad A

2014-06-01

The Dirichlet-multinomial (DMN) distribution is a fundamental model for multicategory count data with overdispersion. This distribution has many uses in bioinformatics including applications to metagenomics data, transctriptomics and alternative splicing. The DMN distribution reduces to the multinomial distribution when the overdispersion parameter ψ is 0. Unfortunately, numerical computation of the DMN log-likelihood function by conventional methods results in instability in the neighborhood of [Formula: see text]. An alternative formulation circumvents this instability, but it leads to long runtimes that make it impractical for large count data common in bioinformatics. We have developed a new method for computation of the DMN log-likelihood to solve the instability problem without incurring long runtimes. The new approach is composed of a novel formula and an algorithm to extend its applicability. Our numerical experiments show that this new method both improves the accuracy of log-likelihood evaluation and the runtime by several orders of magnitude, especially in high-count data situations that are common in deep sequencing data. Using real metagenomic data, our method achieves manyfold runtime improvement. Our method increases the feasibility of using the DMN distribution to model many high-throughput problems in bioinformatics. We have included in our work an R package giving access to this method and a vingette applying this approach to metagenomic data. © The Author 2014. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

Comparison of parametric and bootstrap method in bioequivalence test.

PubMed

Ahn, Byung-Jin; Yim, Dong-Seok

2009-10-01

The estimation of 90% parametric confidence intervals (CIs) of mean AUC and Cmax ratios in bioequivalence (BE) tests are based upon the assumption that formulation effects in log-transformed data are normally distributed. To compare the parametric CIs with those obtained from nonparametric methods we performed repeated estimation of bootstrap-resampled datasets. The AUC and Cmax values from 3 archived datasets were used. BE tests on 1,000 resampled datasets from each archived dataset were performed using SAS (Enterprise Guide Ver.3). Bootstrap nonparametric 90% CIs of formulation effects were then compared with the parametric 90% CIs of the original datasets. The 90% CIs of formulation effects estimated from the 3 archived datasets were slightly different from nonparametric 90% CIs obtained from BE tests on resampled datasets. Histograms and density curves of formulation effects obtained from resampled datasets were similar to those of normal distribution. However, in 2 of 3 resampled log (AUC) datasets, the estimates of formulation effects did not follow the Gaussian distribution. Bias-corrected and accelerated (BCa) CIs, one of the nonparametric CIs of formulation effects, shifted outside the parametric 90% CIs of the archived datasets in these 2 non-normally distributed resampled log (AUC) datasets. Currently, the 80~125% rule based upon the parametric 90% CIs is widely accepted under the assumption of normally distributed formulation effects in log-transformed data. However, nonparametric CIs may be a better choice when data do not follow this assumption.

Comparison of Parametric and Bootstrap Method in Bioequivalence Test

PubMed Central

Ahn, Byung-Jin

2009-01-01

The estimation of 90% parametric confidence intervals (CIs) of mean AUC and Cmax ratios in bioequivalence (BE) tests are based upon the assumption that formulation effects in log-transformed data are normally distributed. To compare the parametric CIs with those obtained from nonparametric methods we performed repeated estimation of bootstrap-resampled datasets. The AUC and Cmax values from 3 archived datasets were used. BE tests on 1,000 resampled datasets from each archived dataset were performed using SAS (Enterprise Guide Ver.3). Bootstrap nonparametric 90% CIs of formulation effects were then compared with the parametric 90% CIs of the original datasets. The 90% CIs of formulation effects estimated from the 3 archived datasets were slightly different from nonparametric 90% CIs obtained from BE tests on resampled datasets. Histograms and density curves of formulation effects obtained from resampled datasets were similar to those of normal distribution. However, in 2 of 3 resampled log (AUC) datasets, the estimates of formulation effects did not follow the Gaussian distribution. Bias-corrected and accelerated (BCa) CIs, one of the nonparametric CIs of formulation effects, shifted outside the parametric 90% CIs of the archived datasets in these 2 non-normally distributed resampled log (AUC) datasets. Currently, the 80~125% rule based upon the parametric 90% CIs is widely accepted under the assumption of normally distributed formulation effects in log-transformed data. However, nonparametric CIs may be a better choice when data do not follow this assumption. PMID:19915699

Delineating chalk sand distribution of Ekofisk formation using probabilistic neural network (PNN) and stepwise regression (SWR): Case study Danish North Sea field

NASA Astrophysics Data System (ADS)

Haris, A.; Nafian, M.; Riyanto, A.

2017-07-01

Danish North Sea Fields consist of several formations (Ekofisk, Tor, and Cromer Knoll) that was started from the age of Paleocene to Miocene. In this study, the integration of seismic and well log data set is carried out to determine the chalk sand distribution in the Danish North Sea field. The integration of seismic and well log data set is performed by using the seismic inversion analysis and seismic multi-attribute. The seismic inversion algorithm, which is used to derive acoustic impedance (AI), is model-based technique. The derived AI is then used as external attributes for the input of multi-attribute analysis. Moreover, the multi-attribute analysis is used to generate the linear and non-linear transformation of among well log properties. In the case of the linear model, selected transformation is conducted by weighting step-wise linear regression (SWR), while for the non-linear model is performed by using probabilistic neural networks (PNN). The estimated porosity, which is resulted by PNN shows better suited to the well log data compared with the results of SWR. This result can be understood since PNN perform non-linear regression so that the relationship between the attribute data and predicted log data can be optimized. The distribution of chalk sand has been successfully identified and characterized by porosity value ranging from 23% up to 30%.

A Probabilistic Model for Predicting Attenuation of Viruses During Percolation in Unsaturated Natural Barriers

NASA Astrophysics Data System (ADS)

Faulkner, B. R.; Lyon, W. G.

2001-12-01

We present a probabilistic model for predicting virus attenuation. The solution employs the assumption of complete mixing. Monte Carlo methods are used to generate ensemble simulations of virus attenuation due to physical, biological, and chemical factors. The model generates a probability of failure to achieve 4-log attenuation. We tabulated data from related studies to develop probability density functions for input parameters, and utilized a database of soil hydraulic parameters based on the 12 USDA soil categories. Regulators can use the model based on limited information such as boring logs, climate data, and soil survey reports for a particular site of interest. Plackett-Burman sensitivity analysis indicated the most important main effects on probability of failure to achieve 4-log attenuation in our model were mean logarithm of saturated hydraulic conductivity (+0.396), mean water content (+0.203), mean solid-water mass transfer coefficient (-0.147), and the mean solid-water equilibrium partitioning coefficient (-0.144). Using the model, we predicted the probability of failure of a one-meter thick proposed hydrogeologic barrier and a water content of 0.3. With the currently available data and the associated uncertainty, we predicted soils classified as sand would fail (p=0.999), silt loams would also fail (p=0.292), but soils classified as clays would provide the required 4-log attenuation (p=0.001). The model is extendible in the sense that probability density functions of parameters can be modified as future studies refine the uncertainty, and the lightweight object-oriented design of the computer model (implemented in Java) will facilitate reuse with modified classes. This is an abstract of a proposed presentation and does not necessarily reflect EPA policy.

Overton's Rule Helps To Estimate the Penetration of Anti-Infectives into Patients' Cerebrospinal Fluid

PubMed Central

Djukic, Marija; Munz, Martin; Sörgel, Fritz; Holzgrabe, Ulrike; Eiffert, Helmut

2012-01-01

In 1900, Ernst Overton found that the entry of anilin dyes through the cell membranes of living cells depended on the lipophilicity of the dyes. The brain is surrounded by barriers consisting of lipid layers that possess several inward and outward active transport systems. In the absence of meningeal inflammation, the cerebrospinal fluid (CSF) penetration of anti-infectives in humans estimated by the ratio of the area under the concentration-time curve (AUC) in CSF (AUCCSF) to that in serum (AUCCSF/AUCS) correlated positively with the lipid-water partition coefficient at pH 7.0 (log D) (Spearman's rank correlation coefficient rS = 0.40; P = 0.01) and negatively with the molecular mass (MM) (rS = −0.33; P = 0.04). The ratio of AUCCSF to the AUC of the fraction in serum that was not bound (AUCCSF/AUCS,free) strongly correlated with log D (rS = 0.67; P < 0.0001). In the presence of meningeal inflammation, AUCCSF/AUCS also correlated positively with log D (rS = 0.46; P = 0.002) and negatively with the MM (rS = −0.37; P = 0.01). The correlation of AUCCSF/AUCS,free with log D (rS = 0.66; P < 0.0001) was as strong as in the absence of meningeal inflammation. Despite these clear correlations, Overton's rule was able to explain only part of the differences in CSF penetration of the individual compounds. The site of CSF withdrawal (lumbar versus ventricular CSF), age of the patients, underlying diseases, active transport, and alterations in the pharmacokinetics by comedications also appeared to strongly influence the CSF penetration of the drugs studied. PMID:22106225

Coverage Adjusted Entropy Estimation

DTIC Science & Technology

2007-06-05

S )+ OP (log n/ √ n), regardless of the underlying distribution. Our theorem below together with McAllester and Schapire’s implies a rate of...Corollary 1. Suppose that ∑ k pk| log pk|q <∞. Then as n→∞, 1− C = P(Xn+1 /∈ S| S ) = OP (1/(log n)q). (27) Proof. This follows from the above theorem and...Theorem 3 of [12] which implies |Ĉ − P(Xn+1 ∈ S| S )| ≤ oP (1/(log n)q) because 0 ≤ P(Xn+1 /∈ S|S) ≤ |1− Ĉ|+ |Ĉ − P(Xn+1 ∈ S|S)| (28) and OP (1/(log

Optimal message log reclamation for independent checkpointing

NASA Technical Reports Server (NTRS)

Wang, Yi-Min; Fuchs, W. Kent

1993-01-01

Independent (uncoordinated) check pointing for parallel and distributed systems allows maximum process autonomy but suffers from possible domino effects and the associated storage space overhead for maintaining multiple checkpoints and message logs. In most research on check pointing and recovery, it was assumed that only the checkpoints and message logs older than the global recovery line can be discarded. It is shown how recovery line transformation and decomposition can be applied to the problem of efficiently identifying all discardable message logs, thereby achieving optimal garbage collection. Communication trace-driven simulation for several parallel programs is used to show the benefits of the proposed algorithm for message log reclamation.

Determination of n-octanol/water partition coefficient for DDT-related compounds by RP-HPLC with a novel dual-point retention time correction.

PubMed

Han, Shu-ying; Qiao, Jun-qin; Zhang, Yun-yang; Yang, Li-li; Lian, Hong-zhen; Ge, Xin; Chen, Hong-yuan

2011-03-01

n-Octanol/water partition coefficients (P) for DDTs and dicofol were determined by reversed-phase high performance liquid chromatography (RP-HPLC) on a C(18) column using methanol-water mixture as mobile phase. A dual-point retention time correction (DP-RTC) was proposed to rectify chromatographic retention time (t(R)) shift resulted from stationary phase aging. Based on this correction, the relationship between logP and logk(w), the logarithm of the retention factor extrapolated to pure water, was investigated for a set of 12 benzene homologues and DDT-related compounds with reliable experimental P as model compounds. A linear regression logP=(1.10±0.04) logk(w) - (0.60±0.17) was established with correlation coefficient R(2) of 0.988, cross-validated correlation coefficient R(cv)(2) of 0.983 and standard deviation (SD) of 0.156. This model was further validated using four verification compounds, naphthalene, biphenyl, 2,2-bis(4-chlorophenyl)-1,1-dichloroethane (p,p'-DDD) and 2,2-bis(4-chlorophenyl)-1,1-dichloroethene (p,p'-DDE) with similar structure to DDT. The RP-HPLC-determined P values showed good consistency with shake-flask (SFM) or slow-stirring (SSM) results, especially for highly hydrophobic compounds with logP in the range of 4-7. Then, the P values for five DDT-related compounds, 2-(2-chlorophenyl)-2-(4-chlorophenyl)-1,1,1-trichloroethane (o,p'-DDT), 2-(2-chlorophenyl)-2-(4-chlorophenyl)-1,1-dichloroethane (o,p'-DDD), 2-(2-chlorophenyl)-2-(4-chlorophenyl)-1,1-dichloroethene (o,p'-DDE), and 2,2,2-trichloro-1,1-bis(4-chlorophenyl)ethanol (dicofol) and its main degradation product 4,4'-dichlorobenzophenone (p,p'-DBP) were evaluated by the improved RP-HPLC method for the first time. The excellent precision with SD less than 0.03 proved that the novel DP-RTC protocol can significantly increases the determination accuracy and reliability of P by RP-HPLC. Copyright © 2011 Elsevier Ltd. All rights reserved.

Insulin resistance and the relationship between urinary Na(+)/K(+) and ambulatory blood pressure in a community of African ancestry.

PubMed

Millen, Aletta M E; Norton, Gavin R; Majane, Olebogeng H I; Maseko, Muzi J; Brooksbank, Richard; Michel, Frederic S; Snyman, Tracy; Sareli, Pinhas; Woodiwiss, Angela J

2013-05-01

Although groups of African descent are particularly sensitive to blood pressure (BP) effects of salt intake, the role of obesity and insulin resistance in mediating this effect is uncertain. We determined whether obesity or insulin resistance is independently associated with urinary Na(+)/K(+)-BP relationships in a community sample of African ancestry. We measured 24-hour urinary Na(+)/K(+), homeostasis model assessment of insulin resistance (HOMA-IR), and nurse-derived conventional and 24-hour ambulatory BP in 331 participants from a South African community sample of black African descent not receiving treatment for hypertension. With adjustments for diabetes mellitus and the individual terms, an interaction between waist circumference and urinary Na(+)/K(+) was associated with day diastolic BP (P < 0.05) and an interaction between log HOMA-IR and urinary Na(+)/K(+) was associated with 24-hour and day systolic (P < 0.05) and 24-hour, day, and night diastolic (P < 0.002; P < 0.001) BP. The multivariable-adjusted relationship between urinary Na(+)/K(+) and night diastolic BP increased across tertiles of HOMA-IR (tertile 1: β-coefficient = -0.79 ± 0.47; tertile 2: β-coefficient = 0.65 ± 0.35; tertile 3: β-coefficient = 1.03 ± 0.46; P < 0.05 tertiles 3 and 2 vs. 1). The partial correlation coefficients for relationships between urinary Na(+)/K(+) and 24-hour (partial r = 0.19; P < 0.02), day (partial r = 0.17; P < 0.05), and night (partial r = 0.18; P < 0.02) diastolic BP in participants with log HOMA-IR greater than or equal to the median were greater than those for relationships between urinary Na(+)/K(+) and 24-hour (partial r = -0.08; P = 0.29), day (partial r = -0.10; P < 0.22), and night (partial r = -0.06; P = 0.40) diastolic BP in participants with log HOMA-IR less than the median (comparisons of r values: P < 0.05). Insulin resistance may modify the relationship between salt intake, indexed by urinary Na(+)/K(+), and ambulatory BP in groups of African descent.

Inferring local competition intensity from patch size distributions: a test using biological soil crusts

USGS Publications Warehouse

Bowker, Matthew A.; Maestre, Fernando T.

2012-01-01

Dryland vegetation is inherently patchy. This patchiness goes on to impact ecology, hydrology, and biogeochemistry. Recently, researchers have proposed that dryland vegetation patch sizes follow a power law which is due to local plant facilitation. It is unknown what patch size distribution prevails when competition predominates over facilitation, or if such a pattern could be used to detect competition. We investigated this question in an alternative vegetation type, mosses and lichens of biological soil crusts, which exhibit a smaller scale patch-interpatch configuration. This micro-vegetation is characterized by competition for space. We proposed that multiplicative effects of genetics, environment and competition should result in a log-normal patch size distribution. When testing the prevalence of log-normal versus power law patch size distributions, we found that the log-normal was the better distribution in 53% of cases and a reasonable fit in 83%. In contrast, the power law was better in 39% of cases, and in 8% of instances both distributions fit equally well. We further hypothesized that the log-normal distribution parameters would be predictably influenced by competition strength. There was qualitative agreement between one of the distribution's parameters (μ) and a novel intransitive (lacking a 'best' competitor) competition index, suggesting that as intransitivity increases, patch sizes decrease. The correlation of μ with other competition indicators based on spatial segregation of species (the C-score) depended on aridity. In less arid sites, μ was negatively correlated with the C-score (suggesting smaller patches under stronger competition), while positive correlations (suggesting larger patches under stronger competition) were observed at more arid sites. We propose that this is due to an increasing prevalence of competition transitivity as aridity increases. These findings broaden the emerging theory surrounding dryland patch size distributions and, with refinement, may help us infer cryptic ecological processes from easily observed spatial patterns in the field.

Stochastic modelling of non-stationary financial assets

NASA Astrophysics Data System (ADS)

Estevens, Joana; Rocha, Paulo; Boto, João P.; Lind, Pedro G.

2017-11-01

We model non-stationary volume-price distributions with a log-normal distribution and collect the time series of its two parameters. The time series of the two parameters are shown to be stationary and Markov-like and consequently can be modelled with Langevin equations, which are derived directly from their series of values. Having the evolution equations of the log-normal parameters, we reconstruct the statistics of the first moments of volume-price distributions which fit well the empirical data. Finally, the proposed framework is general enough to study other non-stationary stochastic variables in other research fields, namely, biology, medicine, and geology.

Estimation of Reliability Coefficients Using the Test Information Function and Its Modifications.

ERIC Educational Resources Information Center

Samejima, Fumiko

1994-01-01

The reliability coefficient is predicted from the test information function (TIF) or two modified TIF formulas and a specific trait distribution. Examples illustrate the variability of the reliability coefficient across different trait distributions, and results are compared with empirical reliability coefficients. (SLD)

Impacts of Intensive Logging on the Trophic Organisation of Ant Communities in a Biodiversity Hotspot

PubMed Central

Woodcock, Paul; Edwards, David P.; Newton, Rob J.; Vun Khen, Chey; Bottrell, Simon H.; Hamer, Keith C.

2013-01-01

Trophic organisation defines the flow of energy through ecosystems and is a key component of community structure. Widespread and intensifying anthropogenic disturbance threatens to disrupt trophic organisation by altering species composition and relative abundances and by driving shifts in the trophic ecology of species that persist in disturbed ecosystems. We examined how intensive disturbance caused by selective logging affects trophic organisation in the biodiversity hotspot of Sabah, Borneo. Using stable nitrogen isotopes, we quantified the positions in the food web of 159 leaf-litter ant species in unlogged and logged rainforest and tested four predictions: (i) there is a negative relationship between the trophic position of a species in unlogged forest and its change in abundance following logging, (ii) the trophic positions of species are altered by logging, (iii) disturbance alters the frequency distribution of trophic positions within the ant assemblage, and (iv) disturbance reduces food chain length. We found that ant abundance was 30% lower in logged forest than in unlogged forest but changes in abundance of individual species were not related to trophic position, providing no support for prediction (i). However, trophic positions of individual species were significantly higher in logged forest, supporting prediction (ii). Consequently, the frequency distribution of trophic positions differed significantly between unlogged and logged forest, supporting prediction (iii), and food chains were 0.2 trophic levels longer in logged forest, the opposite of prediction (iv). Our results demonstrate that disturbance can alter trophic organisation even without trophically-biased changes in community composition. Nonetheless, the absence of any reduction in food chain length in logged forest suggests that species-rich arthropod food webs do not experience trophic downgrading or a related collapse in trophic organisation despite the disturbance caused by logging. These food webs appear able to bend without breaking in the face of some forms of anthropogenic disturbance. PMID:23593302

Impacts of intensive logging on the trophic organisation of ant communities in a biodiversity hotspot.

PubMed

Woodcock, Paul; Edwards, David P; Newton, Rob J; Vun Khen, Chey; Bottrell, Simon H; Hamer, Keith C

2013-01-01

Trophic organisation defines the flow of energy through ecosystems and is a key component of community structure. Widespread and intensifying anthropogenic disturbance threatens to disrupt trophic organisation by altering species composition and relative abundances and by driving shifts in the trophic ecology of species that persist in disturbed ecosystems. We examined how intensive disturbance caused by selective logging affects trophic organisation in the biodiversity hotspot of Sabah, Borneo. Using stable nitrogen isotopes, we quantified the positions in the food web of 159 leaf-litter ant species in unlogged and logged rainforest and tested four predictions: (i) there is a negative relationship between the trophic position of a species in unlogged forest and its change in abundance following logging, (ii) the trophic positions of species are altered by logging, (iii) disturbance alters the frequency distribution of trophic positions within the ant assemblage, and (iv) disturbance reduces food chain length. We found that ant abundance was 30% lower in logged forest than in unlogged forest but changes in abundance of individual species were not related to trophic position, providing no support for prediction (i). However, trophic positions of individual species were significantly higher in logged forest, supporting prediction (ii). Consequently, the frequency distribution of trophic positions differed significantly between unlogged and logged forest, supporting prediction (iii), and food chains were 0.2 trophic levels longer in logged forest, the opposite of prediction (iv). Our results demonstrate that disturbance can alter trophic organisation even without trophically-biased changes in community composition. Nonetheless, the absence of any reduction in food chain length in logged forest suggests that species-rich arthropod food webs do not experience trophic downgrading or a related collapse in trophic organisation despite the disturbance caused by logging. These food webs appear able to bend without breaking in the face of some forms of anthropogenic disturbance.

Effect of homophily on network formation

NASA Astrophysics Data System (ADS)

Kim, Kibae; Altmann, Jörn

2017-03-01

Although there is much research on network formation based on the preferential attachment rule, the research did not come up with a formula that, on the one hand, can reproduce shapes of cumulative degree distributions of empirical complex networks and, on the other hand, can represent intuitively theories on individual behavior. In this paper, we propose a formula that closes this gap by integrating into the formula for the preferential attachment rule (i.e., a node with higher degree is more likely to gain a new link) a representation of the theory of individual behavior with respect to nodes preferring to connect to other nodes with similar attributes (i.e., homophily). Based on this formula, we simulate the shapes of cumulative degree distributions for different levels of homophily and five different seed networks. Our simulation results suggest that homophily and the preferential attachment rule interact for all five types of seed networks. Surprisingly, the resulting cumulative degree distribution in log-log scale always shifts from a concave shape to a convex shape, as the level of homophily gets larger. Therefore, our formula can explain intuitively why some of the empirical complex networks show a linear cumulative degree distribution in log-log scale while others show either a concave or convex shape. Furthermore, another major finding indicates that homophily makes people of a group richer than people outside this group, which is a surprising and significant finding.

Activity trends in young solar-type stars

NASA Astrophysics Data System (ADS)

Lehtinen, J.; Jetsu, L.; Hackman, T.; Kajatkari, P.; Henry, G. W.

2016-04-01

Aims: We study a sample of 21 young and active solar-type stars with spectral types ranging from late F to mid K and characterize the behaviour of their activity. Methods: We apply the continuous period search (CPS) time series analysis method on Johnson B- and V-band photometry of the sample stars, collected over a period of 16 to 27 years. Using the CPS method, we estimate the surface differential rotation and determine the existence and behaviour of active longitudes and activity cycles on the stars. We supplement the time series results by calculating new log R'HK = log F'HK/σTeff4 emission indices for the stars from high resolution spectroscopy. Results: The measurements of the photometric rotation period variations reveal a positive correlation between the relative differential rotation coefficient and the rotation period as k ∝ Prot1.36, but do not reveal any dependence of the differential rotation on the effective temperature of the stars. Secondary period searches reveal activity cycles in 18 of the stars and temporary or persistent active longitudes in 11 of them. The activity cycles fall into specific activity branches when examined in the log Prot/Pcyc vs. log Ro-1, where Ro-1 = 2Ωτc, or log Prot/Pcyc vs. log R'HK diagram. We find a new split into sub-branches within this diagram, indicating multiple simultaneously present cycle modes. Active longitudes appear to be present only on the more active stars. There is a sharp break at approximately log R'HK = -4.46 separating the less active stars with long-term axisymmetric spot distributions from the more active ones with non-axisymmetric configurations. In seven out of eleven of our stars with clearly detected long-term non-axisymmetric spot activity the estimated active longitude periods are significantly shorter than the mean photometric rotation periods. This systematic trend can be interpreted either as a sign of the active longitudes being sustained from a deeper level in the stellar interior than the individual spots or as azimuthal dynamo waves exhibiting prograde propagation. Based on observations made as part of the automated astronomy program at Tennessee State University and with the Nordic Optical Telescope, operated on the island of La Palma jointly by Denmark, Finland, Iceland, Norway, and Sweden, in the Spanish Observatorio del Roque de los Muchachos of the Instituto de Astrofisica de Canarias.Photometric data and results are only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (ftp://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/588/A38

Pareto-Lognormal Modeling of Known and Unknown Metal Resources. II. Method Refinement and Further Applications

DOE Office of Scientific and Technical Information (OSTI.GOV)

Agterberg, Frits, E-mail: agterber@nrcan.gc.ca

Pareto-lognormal modeling of worldwide metal deposit size–frequency distributions was proposed in an earlier paper (Agterberg in Nat Resour 26:3–20, 2017). In the current paper, the approach is applied to four metals (Cu, Zn, Au and Ag) and a number of model improvements are described and illustrated in detail for copper and gold. The new approach has become possible because of the very large inventory of worldwide metal deposit data recently published by Patiño Douce (Nat Resour 25:97–124, 2016c). Worldwide metal deposits for Cu, Zn and Ag follow basic lognormal size–frequency distributions that form straight lines on lognormal Q–Q plots. Aumore » deposits show a departure from the straight-line model in the vicinity of their median size. Both largest and smallest deposits for the four metals taken as examples exhibit hyperbolic size–frequency relations and their Pareto coefficients are determined by fitting straight lines on log rank–log size plots. As originally pointed out by Patiño Douce (Nat Resour Res 25:365–387, 2016d), the upper Pareto tail cannot be distinguished clearly from the tail of what would be a secondary lognormal distribution. The method previously used in Agterberg (2017) for fitting the bridge function separating the largest deposit size–frequency Pareto tail from the basic lognormal is significantly improved in this paper. A new method is presented for estimating the approximate deposit size value at which the upper tail Pareto comes into effect. Although a theoretical explanation of the proposed Pareto-lognormal distribution model is not a required condition for its applicability, it is shown that existing double Pareto-lognormal models based on Brownian motion generalizations of the multiplicative central limit theorem are not applicable to worldwide metal deposits. Neither are various upper tail frequency amplification models in their present form. Although a physicochemical explanation remains possible, it is argued that preferential mining of the largest and smallest orebodies can have economic historical reasons. The size–frequency distribution of uranium can be regarded as lognormal without Pareto tails. At the end of the paper, it is shown that original copper deposit size data can be used for forward projection of discovery trends toward the end of this century.« less

A Phenomenological Drag Law in Blast-Soil Interaction

DTIC Science & Technology

2013-01-16

M , and are defined as: CM = 5 3 ∗ tanh(3.0 ∗ log( M + 0.1)) ifM ≤ 1.45 (7) CM = 2.044 + 0.2...exp(−1.8 ∗ (log( M 2 ))2) ifM > 1.45 (8) GM = 1.0 − 1.525 ∗M4 ifM ≤ 0.89 (9) GM = 0.0002 + 0.0008 ∗ tanh(12.77 ∗ ( M − 2.02)) ifM > 0.89 (10) For non...2219–2228. [Tran-Cong et al., 2004] Tran-Cong, S ., gay, M ., and Michaelides, E. (2004). Drag coefficients of irregularly shaped particles. Powder Technology, 139:21–32.

Bioaccumulation of organic contaminants by benthic invertebrates of the Chesapeake Bay

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kimbrough, K.; Dickhut, R.

1995-12-31

In situ partitioning of PCBs and PAHs between benthic invertebrates and the environment has been compared to previously obtained laboratory bioaccumulation results. Previous laboratory studies show a characteristic nonlinear plot when bioaccumulation factors (BAF) are plotted against octanol-water partition coefficients (K{sub ow}), on a log-log scale. This phenomena can be explained by desorption and elimination kinetics. However preliminary in situ studies show a different relationship between field BAFs and K{sub ow} which may be explained by other biogeochemical factors. In situ and laboratory PAH and PCB partitioning measurements will be used to determine major mechanisms affecting contaminant bioaccumulation.

Wide-range high-resolution transmission electron microscopy reveals morphological and distributional changes of endomembrane compartments during log to stationary transition of growth phase in tobacco BY-2 cells.

PubMed

Toyooka, Kiminori; Sato, Mayuko; Kutsuna, Natsumaro; Higaki, Takumi; Sawaki, Fumie; Wakazaki, Mayumi; Goto, Yumi; Hasezawa, Seiichiro; Nagata, Noriko; Matsuoka, Ken

2014-09-01

Rapid growth of plant cells by cell division and expansion requires an endomembrane trafficking system. The endomembrane compartments, such as the Golgi stacks, endosome and vesicles, are important in the synthesis and trafficking of cell wall materials during cell elongation. However, changes in the morphology, distribution and number of these compartments during the different stages of cell proliferation and differentiation have not yet been clarified. In this study, we examined these changes at the ultrastructural level in tobacco Bright yellow 2 (BY-2) cells during the log and stationary phases of growth. We analyzed images of the BY-2 cells prepared by the high-pressure freezing/freeze substitution technique with the aid of an auto-acquisition transmission electron microscope system. We quantified the distribution of secretory and endosomal compartments in longitudinal sections of whole cells by using wide-range gigapixel-class images obtained by merging thousands of transmission electron micrographs. During the log phase, all Golgi stacks were composed of several thick cisternae. Approximately 20 vesicle clusters (VCs), including the trans-Golgi network and secretory vesicle cluster, were observed throughout the cell. In the stationary-phase cells, Golgi stacks were thin with small cisternae, and only a few VCs were observed. Nearly the same number of multivesicular body and small high-density vesicles were observed in both the stationary and log phases. Results from electron microscopy and live fluorescence imaging indicate that the morphology and distribution of secretory-related compartments dramatically change when cells transition from log to stationary phases of growth. © The Author 2014. Published by Oxford University Press on behalf of Japanese Society of Plant Physiologists. All rights reserved. For permissions, please email: journals.permissions@oup.com.

Measurement of the distribution coefficient of neodymium in cubic ZrO 2

NASA Astrophysics Data System (ADS)

Römer, H.; Luther, K.-D.; Assmus, W.

1993-05-01

The incorporation of solute elements into single crystals has been examined for many years. In this paper we investigate the distribution coefficient of Nd 2O 3 in cubic stabilized zirconiumdioxide crystals. The distribution coefficient is measured as a function of the growth velocity. The validity of the Burton-Prim-Slichter theory [J.A. Burton, R.C. Prim and W.P. Slichter, J. Chem. Phys. 21 (1953) 1987] for the system zirconium dioxide/yttrium oxide is confirmed by the experimental results. The value for the equilibrium distribution coefficient is evaluated as k0 = 0.426.

Stick-slip behavior in a continuum-granular experiment.

PubMed

Geller, Drew A; Ecke, Robert E; Dahmen, Karin A; Backhaus, Scott

2015-12-01

We report moment distribution results from a laboratory experiment, similar in character to an isolated strike-slip earthquake fault, consisting of sheared elastic plates separated by a narrow gap filled with a two-dimensional granular medium. Local measurement of strain displacements of the plates at 203 spatial points located adjacent to the gap allows direct determination of the event moments and their spatial and temporal distributions. We show that events consist of spatially coherent, larger motions and spatially extended (noncoherent), smaller events. The noncoherent events have a probability distribution of event moment consistent with an M(-3/2) power law scaling with Poisson-distributed recurrence times. Coherent events have a log-normal moment distribution and mean temporal recurrence. As the applied normal pressure increases, there are more coherent events and their log-normal distribution broadens and shifts to larger average moment.

Determining prescription durations based on the parametric waiting time distribution.

PubMed

Støvring, Henrik; Pottegård, Anton; Hallas, Jesper

2016-12-01

The purpose of the study is to develop a method to estimate the duration of single prescriptions in pharmacoepidemiological studies when the single prescription duration is not available. We developed an estimation algorithm based on maximum likelihood estimation of a parametric two-component mixture model for the waiting time distribution (WTD). The distribution component for prevalent users estimates the forward recurrence density (FRD), which is related to the distribution of time between subsequent prescription redemptions, the inter-arrival density (IAD), for users in continued treatment. We exploited this to estimate percentiles of the IAD by inversion of the estimated FRD and defined the duration of a prescription as the time within which 80% of current users will have presented themselves again. Statistical properties were examined in simulation studies, and the method was applied to empirical data for four model drugs: non-steroidal anti-inflammatory drugs (NSAIDs), warfarin, bendroflumethiazide, and levothyroxine. Simulation studies found negligible bias when the data-generating model for the IAD coincided with the FRD used in the WTD estimation (Log-Normal). When the IAD consisted of a mixture of two Log-Normal distributions, but was analyzed with a single Log-Normal distribution, relative bias did not exceed 9%. Using a Log-Normal FRD, we estimated prescription durations of 117, 91, 137, and 118 days for NSAIDs, warfarin, bendroflumethiazide, and levothyroxine, respectively. Similar results were found with a Weibull FRD. The algorithm allows valid estimation of single prescription durations, especially when the WTD reliably separates current users from incident users, and may replace ad-hoc decision rules in automated implementations. Copyright © 2016 John Wiley & Sons, Ltd. Copyright © 2016 John Wiley & Sons, Ltd.

Technical note: An improved approach to determining background aerosol concentrations with PILS sampling on aircraft

NASA Astrophysics Data System (ADS)

Fukami, Christine S.; Sullivan, Amy P.; Ryan Fulgham, S.; Murschell, Trey; Borch, Thomas; Smith, James N.; Farmer, Delphine K.

2016-07-01

Particle-into-Liquid Samplers (PILS) have become a standard aerosol collection technique, and are widely used in both ground and aircraft measurements in conjunction with off-line ion chromatography (IC) measurements. Accurate and precise background samples are essential to account for gas-phase components not efficiently removed and any interference in the instrument lines, collection vials or off-line analysis procedures. For aircraft sampling with PILS, backgrounds are typically taken with in-line filters to remove particles prior to sample collection once or twice per flight with more numerous backgrounds taken on the ground. Here, we use data collected during the Front Range Air Pollution and Photochemistry Éxperiment (FRAPPÉ) to demonstrate that not only are multiple background filter samples are essential to attain a representative background, but that the chemical background signals do not follow the Gaussian statistics typically assumed. Instead, the background signals for all chemical components analyzed from 137 background samples (taken from ∼78 total sampling hours over 18 flights) follow a log-normal distribution, meaning that the typical approaches of averaging background samples and/or assuming a Gaussian distribution cause an over-estimation of background samples - and thus an underestimation of sample concentrations. Our approach of deriving backgrounds from the peak of the log-normal distribution results in detection limits of 0.25, 0.32, 3.9, 0.17, 0.75 and 0.57 μg m-3 for sub-micron aerosol nitrate (NO3-), nitrite (NO2-), ammonium (NH4+), sulfate (SO42-), potassium (K+) and calcium (Ca2+), respectively. The difference in backgrounds calculated from assuming a Gaussian distribution versus a log-normal distribution were most extreme for NH4+, resulting in a background that was 1.58× that determined from fitting a log-normal distribution.

Lipophilicity Assessment of Ruthenium(II)-Arene Complexes by the Means of Reversed-Phase Thin-Layer Chromatography and DFT Calculations

PubMed Central

Shweshein, Khalil Salem A. M.; Andrić, Filip; Radoičić, Aleksandra; Gruden-Pavlović, Maja; Tešić, Živoslav; Milojković-Opsenica, Dušanka

2014-01-01

The lipophilicity of ten ruthenium(II)-arene complexes was assessed by reversed-phase thin-layer chromatography (RP-TLC) on octadecyl silica stationary phase. The binary solvent systems composed of water and acetonitrile were used as mobile phase in order to determine chromatographic descriptors for lipophilicity estimation. Octanol-water partition coefficient, logK OW, of tested complexes was experimentally determined using twenty-eight standard solutes which were analyzed under the same chromatographic conditions as target substances. In addition, ab initio density functional theory (DFT) computational approach was employed to calculate logK OW values from the differences in Gibbs' free solvation energies of the solute transfer from n-octanol to water. A good overall agreement between DFT calculated and experimentally determined logK OW values was established (R 2 = 0.8024–0.9658). PMID:24587761

Energetics and Birth Rates of Supernova Remnants in the Large Magellanic Cloud

NASA Astrophysics Data System (ADS)

Leahy, D. A.

2017-03-01

Published X-ray emission properties for a sample of 50 supernova remnants (SNRs) in the Large Magellanic Cloud (LMC) are used as input for SNR evolution modeling calculations. The forward shock emission is modeled to obtain the initial explosion energy, age, and circumstellar medium density for each SNR in the sample. The resulting age distribution yields a SNR birthrate of 1/(500 yr) for the LMC. The explosion energy distribution is well fit by a log-normal distribution, with a most-probable explosion energy of 0.5× {10}51 erg, with a 1σ dispersion by a factor of 3 in energy. The circumstellar medium density distribution is broader than the explosion energy distribution, with a most-probable density of ˜0.1 cm-3. The shape of the density distribution can be fit with a log-normal distribution, with incompleteness at high density caused by the shorter evolution times of SNRs.

Modeling species-abundance relationships in multi-species collections

USGS Publications Warehouse

Peng, S.; Yin, Z.; Ren, H.; Guo, Q.

2003-01-01

Species-abundance relationship is one of the most fundamental aspects of community ecology. Since Motomura first developed the geometric series model to describe the feature of community structure, ecologists have developed many other models to fit the species-abundance data in communities. These models can be classified into empirical and theoretical ones, including (1) statistical models, i.e., negative binomial distribution (and its extension), log-series distribution (and its extension), geometric distribution, lognormal distribution, Poisson-lognormal distribution, (2) niche models, i.e., geometric series, broken stick, overlapping niche, particulate niche, random assortment, dominance pre-emption, dominance decay, random fraction, weighted random fraction, composite niche, Zipf or Zipf-Mandelbrot model, and (3) dynamic models describing community dynamics and restrictive function of environment on community. These models have different characteristics and fit species-abundance data in various communities or collections. Among them, log-series distribution, lognormal distribution, geometric series, and broken stick model have been most widely used.

Estimation of Microbial Contamination of Food from Prevalence and Concentration Data: Application to Listeria monocytogenes in Fresh Vegetables▿

PubMed Central

Crépet, Amélie; Albert, Isabelle; Dervin, Catherine; Carlin, Frédéric

2007-01-01

A normal distribution and a mixture model of two normal distributions in a Bayesian approach using prevalence and concentration data were used to establish the distribution of contamination of the food-borne pathogenic bacteria Listeria monocytogenes in unprocessed and minimally processed fresh vegetables. A total of 165 prevalence studies, including 15 studies with concentration data, were taken from the scientific literature and from technical reports and used for statistical analysis. The predicted mean of the normal distribution of the logarithms of viable L. monocytogenes per gram of fresh vegetables was −2.63 log viable L. monocytogenes organisms/g, and its standard deviation was 1.48 log viable L. monocytogenes organisms/g. These values were determined by considering one contaminated sample in prevalence studies in which samples are in fact negative. This deliberate overestimation is necessary to complete calculations. With the mixture model, the predicted mean of the distribution of the logarithm of viable L. monocytogenes per gram of fresh vegetables was −3.38 log viable L. monocytogenes organisms/g and its standard deviation was 1.46 log viable L. monocytogenes organisms/g. The probabilities of fresh unprocessed and minimally processed vegetables being contaminated with concentrations higher than 1, 2, and 3 log viable L. monocytogenes organisms/g were 1.44, 0.63, and 0.17%, respectively. Introducing a sensitivity rate of 80 or 95% in the mixture model had a small effect on the estimation of the contamination. In contrast, introducing a low sensitivity rate (40%) resulted in marked differences, especially for high percentiles. There was a significantly lower estimation of contamination in the papers and reports of 2000 to 2005 than in those of 1988 to 1999 and a lower estimation of contamination of leafy salads than that of sprouts and other vegetables. The interest of the mixture model for the estimation of microbial contamination is discussed. PMID:17098926

Distribution and characterization of in-channel large wood in relation to geomorphic patterns on a low-gradient river

USGS Publications Warehouse

Moulin, Bertrand; Schenk, Edward R.; Hupp, Cliff R.

2011-01-01

A 177 river km georeferenced aerial survey of in-channel large wood (LW) on the lower Roanoke River, NC was conducted to determine LW dynamics and distributions on an eastern USA low-gradient large river. Results indicate a system with approximately 75% of the LW available for transport either as detached individual LW or as LW in log jams. There were approximately 55 individual LW per river km and another 59 pieces in log jams per river km. Individual LW is a product of bank erosion (73% is produced through erosion) and is isolated on the mid and upper banks at low flow. This LW does not appear to be important for either aquatic habitat or as a human risk. Log jams rest near or at water level making them a factor in bank complexity in an otherwise homogenous fine-grained channel. A segmentation test was performed using LW frequency by river km to detect breaks in longitudinal distribution and to define homogeneous reaches of LWfrequency. Homogeneous reaches were then analyzed to determine their relationship to bank height, channel width/depth, sinuosity, and gradient. Results show that log jams are a product of LW transport and occur more frequently in areas with high snag concentrations, low to intermediate bank heights, high sinuosity, high local LW recruitment rates, and narrow channel widths. The largest concentration of log jams (21.5 log jams/km) occurs in an actively eroding reach. Log jam concentrations downstream of this reach are lower due to a loss of river competency as the channel reaches sea level and the concurrent development of unvegetated mudflats separating the active channel from the floodplain forest. Substantial LW transport occurs on this low-gradient, dam-regulated large river; this study, paired with future research on transport mechanisms should provide resource managers and policymakers with options to better manage aquatic habitat while mitigating possible negative impacts to human interests.

Character and distribution of borehole breakouts and their relationship to in situ stresses in deep Columbia River Basalts ( Washington State, USA).

USGS Publications Warehouse

Paillet, Frederick L.; Kim, K.

1987-01-01

The character and distribution of borehole breakouts in deeply buried basalts at the Hanford Site in S central Washington State are examined in light of stress indicator data and hydraulic- fracturing stress data by means of acoustic televiewer and acoustic waveform logging systems. A series of boreholes penetrating the Grande Ronde Basalt of the Columbia River Basalt Group were logged to examine the extent of breakouts at depths near 1000 m. -from Authors

Improving Models for Coseismic And Postseismic Deformation from the 2002 Denali, Alaska Earthquake

NASA Astrophysics Data System (ADS)

Harper, H.; Freymueller, J. T.

2016-12-01

Given the multi-decadal temporal scale of postseismic deformation, predictions of previous models for postseismic deformation resulting from the 2002 Denali Fault earthquake (M 7.9) do not agree with longer-term observations. In revising the past postseismic models with what is now over a decade of data, the first step is revisiting coseismic displacements and slip distribution of the earthquake. Advances in processing allow us to better constrain coseismic displacement estimates, which affect slip distribution predictions in modeling. Additionally, an updated slip model structure from a homogeneous model to a layered model rectifies previous inconsistencies between coseismic and postseismic models. Previous studies have shown that two primary processes contribute to postseismic deformation: afterslip, which decays with a short time constant; and viscoelastic relaxation, which decays with a longer time constant. We fit continuous postseismic GPS time series with three different relaxation models: 1) logarithmic decay + exponential decay, 2) log + exp + exp, and 3) log + log + exp. A grid search is used to minimize total model WRSS, and we find optimal relaxation times of: 1) 0.125 years (log) and 21.67 years (exp); 2) 0.14 years (log), 0.68 years (exp), and 28.33 years (exp); 3) 0.055 years (log), 14.44 years (log), and 22.22 years (exp). While there is not a one-to-one correspondence between a particular decay constant and a mechanism, the optimization of these constants allows us to model the future timeseries and constrain the contribution of different postseismic processes.

2D-QSAR and 3D-QSAR Analyses for EGFR Inhibitors

PubMed Central

Zhao, Manman; Zheng, Linfeng; Qiu, Chun

2017-01-01

Epidermal growth factor receptor (EGFR) is an important target for cancer therapy. In this study, EGFR inhibitors were investigated to build a two-dimensional quantitative structure-activity relationship (2D-QSAR) model and a three-dimensional quantitative structure-activity relationship (3D-QSAR) model. In the 2D-QSAR model, the support vector machine (SVM) classifier combined with the feature selection method was applied to predict whether a compound was an EGFR inhibitor. As a result, the prediction accuracy of the 2D-QSAR model was 98.99% by using tenfold cross-validation test and 97.67% by using independent set test. Then, in the 3D-QSAR model, the model with q2 = 0.565 (cross-validated correlation coefficient) and r2 = 0.888 (non-cross-validated correlation coefficient) was built to predict the activity of EGFR inhibitors. The mean absolute error (MAE) of the training set and test set was 0.308 log units and 0.526 log units, respectively. In addition, molecular docking was also employed to investigate the interaction between EGFR inhibitors and EGFR. PMID:28630865

Interaction of xenobiotics on the glucose-transport system and the Na+/K(+)-ATPase of human skin fibroblasts.

PubMed

Cascorbi, I; Forêt, M

1991-02-01

The effects of individual and combined xenobiotics on functional properties of the plasma membrane of human skin fibroblasts were investigated. Good correlations between toxic effects on the D-glucose transport system or the Na+/K(+)-ATPase and the lipophilicity of the substances could be observed. The linear regression coefficients plotting log EC20 values (doses, leading to 20% inhibition) versus log Pow (octanol/water partition coefficient) were r = 0.95 (P less than 0.05). The combination of lipophilic with less lipophilic xenobiotics, such as pentachlorophenol with 4-chloroaniline, leads to additional effects. However, when the detergent sodium dodecyl benzenesulfonate was combined with the herbicide 2,4-dichlorophenoxyacetate (2,4-D), the toxic effect of 2,4-D on the Na+/K(+)-ATPase decreased considerably. The results support in general the assumption that the inhibition of integral functional proteins is based on an accumulation of xenobiotics in the plasma membrane, probably due to the enhanced membrane fluidity. Thus, the basic toxicity of xenobiotics can be predicted by their physicochemical properties.

Gas chromatographic quantitation of underivatized amines in the determination of their octanol-0.1 M sodium hydroxide partition coefficients by the shake-flask method.

PubMed

Grunewald, G L; Pleiss, M A; Gatchell, C L; Pazhenchevsky, R; Rafferty, M F

1984-06-01

The use of gas chromatography (GC) for the determination of 0.1 M sodium hydroxide-octanol partition coefficients (log P) for a wide variety of ethylamines is demonstrated. The conventional shake-flask procedure (SFP) is utilized, with the addition of an internal reference, which is cleanly separated from the desired solute and solvents on a 10% Apiezon L, 2% potassium hydroxide on 80-100 mesh Chromosorb W AW column. The partitioned solute is extracted from the aqueous phase with chloroform and analyzed by GC. The method provides an accurate and highly reproducible means of determining log P values, as demonstrated by the low relative standard errors. The technique is both rapid and extremely versatile. The use of the internal standard method of analysis introduces consistency, since variables like the exact weight of solute are not necessary (unlike the traditional SFP) and the volume of sample injected is not critical. The technique is readily accessible to microgram quantities of solutes, making it ideal for a wide range of volatile, amine-bearing compounds.

QSPR models for predicting generator-column-derived octanol/water and octanol/air partition coefficients of polychlorinated biphenyls.

PubMed

Yuan, Jintao; Yu, Shuling; Zhang, Ting; Yuan, Xuejie; Cao, Yunyuan; Yu, Xingchen; Yang, Xuan; Yao, Wu

2016-06-01

Octanol/water (K(OW)) and octanol/air (K(OA)) partition coefficients are two important physicochemical properties of organic substances. In current practice, K(OW) and K(OA) values of some polychlorinated biphenyls (PCBs) are measured using generator column method. Quantitative structure-property relationship (QSPR) models can serve as a valuable alternative method of replacing or reducing experimental steps in the determination of K(OW) and K(OA). In this paper, two different methods, i.e., multiple linear regression based on dragon descriptors and hologram quantitative structure-activity relationship, were used to predict generator-column-derived log K(OW) and log K(OA) values of PCBs. The predictive ability of the developed models was validated using a test set, and the performances of all generated models were compared with those of three previously reported models. All results indicated that the proposed models were robust and satisfactory and can thus be used as alternative models for the rapid assessment of the K(OW) and K(OA) of PCBs. Copyright © 2016 Elsevier Inc. All rights reserved.

The atmospheric parameters of FGK stars using wavelet analysis of CORALIE spectra

NASA Astrophysics Data System (ADS)

Gill, S.; Maxted, P. F. L.; Smalley, B.

2018-05-01

Context. Atmospheric properties of F-, G- and K-type stars can be measured by spectral model fitting or with the analysis of equivalent width (EW) measurements. These methods require data with good signal-to-noise ratios (S/Ns) and reliable continuum normalisation. This is particularly challenging for the spectra we have obtained with the CORALIE échelle spectrograph for FGK stars with transiting M-dwarf companions. The spectra tend to have low S/Ns, which makes it difficult to analyse them using existing methods. Aims: Our aim is to create a reliable automated spectral analysis routine to determine Teff, [Fe/H], V sini from the CORALIE spectra of FGK stars. Methods: We use wavelet decomposition to distinguish between noise, continuum trends, and stellar spectral features in the CORALIE spectra. A subset of wavelet coefficients from the target spectrum are compared to those from a grid of models in a Bayesian framework to determine the posterior probability distributions of the atmospheric parameters. Results: By testing our method using synthetic spectra we found that our method converges on the best fitting atmospheric parameters. We test the wavelet method on 20 FGK exoplanet host stars for which higher-quality data have been independently analysed using EW measurements. We find that we can determine Teff to a precision of 85 K, [Fe/H] to a precision of 0.06 dex and V sini to a precision of 1.35 km s-1 for stars with V sini ≥ 5 km s-1. We find an offset in metallicity ≈- 0.18 dex relative to the EW fitting method. We can determine log g to a precision of 0.13 dex but find systematic trends with Teff. Measurements of log g are only reliable enough to confirm dwarf-like surface gravity (log g ≈ 4.5). Conclusions: The wavelet method can be used to determine Teff, [Fe/H], and V sini for FGK stars from CORALIE échelle spectra. Measurements of log g are unreliable but can confirm dwarf-like surface gravity. We find that our method is self consistent, and robust for spectra with S/N ⪆ 40.

Equilibrium distribution of rare earth elements between molten KCl-LiCl eutectic salt and liquid cadmium

NASA Astrophysics Data System (ADS)

Sakata, Masahiro; Kurata, Masaki; Hijikata, Takatoshi; Inoue, Tadashi

1991-11-01

Distribution experiments for several rare earth elements (La, Ce, Pr, Nd and Y) between molten KCl-LiCl eutectic salt and liquid Cd were carried out at 450, 500 and 600°C. The material balance of rare earth elements after reaching the equilibrium and their distribution and chemical states in a Cd sample frozen after the experiment were examined. The results suggested the formation of solid intermetallic compounds at the lower concentrations of rare earth metals dissolved in liquid Cd than those solubilities measured in the binary alloy system. The distribution coefficients of rare earth elements between two phases (mole fraction in the Cd phase divided by mole fraction in the salt phase) were determined at each temperature. These distribution coefficients were explained satisfactorily by using the activity coefficients of chlorides and metals in salt and Cd. Both the activity coefficients of metal and chloride caused a much smaller distribution coefficient of Y relative to those of other elements.

MARSnet: Mission-aware Autonomous Radar Sensor Network for Future Combat Systems

DTIC Science & Technology

2007-05-03

34Parameter estimation for 3-parameter log-logistic distribution (LLD3) by Porne ", Parameter estimation for 3-parameter log-logistic distribu- tion...section V we physical security, air traffic control, traffic monitoring, andvidefaconu s cribedy. video surveillance, industrial automation etc. Each

Fort Bliss Geothermal Area Data: Temperature profile, logs, schematic model and cross section

DOE Data Explorer

Adam Brandt

2015-11-15

This dataset contains a variety of data about the Fort Bliss geothermal area, part of the southern portion of the Tularosa Basin, New Mexico. The dataset contains schematic models for the McGregor Geothermal System, a shallow temperature survey of the Fort Bliss geothermal area. The dataset also contains Century OH logs, a full temperature profile, and complete logs from well RMI 56-5, including resistivity and porosity data, drill logs with drill rate, depth, lithology, mineralogy, fractures, temperature, pit total, gases, and descriptions among other measurements as well as CDL, CNL, DIL, GR Caliper and Temperature files. A shallow (2 meter depth) temperature survey of the Fort Bliss geothermal area with 63 data points is also included. Two cross sections through the Fort Bliss area, also included, show well position and depth. The surface map included shows faults and well spatial distribution. Inferred and observed fault distributions from gravity surveys around the Fort Bliss geothermal area.

Log Distribution, Persistence, and Geomorphic Function in Streams and Rivers, in the Northeastern U.S.

NASA Astrophysics Data System (ADS)

St Pierre, L.; Burchsted, D.; Warren, D.

2015-12-01

Large wood provides critical ecosystem services such as fish habitat, temperature regulation and bank stabilization. In the northeastern U.S., the distribution of large wood is documented; however, there is little understanding of the movement, longevity and geomorphic function. This research examines the hypothesis that tree species control the persistence and geomorphic function of instream wood in the Appalachian region of the northeastern U.S. To do this, we assessed size, location, and species of logs in New Hampshire rivers, including locations in the White Mountain National Forest (WMNF) where these data were collected ten years ago. We expanded the previous dataset to include assessment of geomorphic function, including creation of diversion channels, pool formation, and sediment storage, among others. We also added new sites in the WMNF and sites on a large rural river in southwestern NH to increase the range of geomorphic variables to now include: confined and unconfined channels; 1st to 4th order streams; low to high gradient; meandering, multithreaded, and straight channels; and land use such as historic logging, modern agriculture, and post-agricultural abandonment. At each study site, we located all large logs (>10cm diameter, > 1m length) and log jams (>3 accumulated logs that provide a geomorphic function) along 100m-700m reaches. We marked each identified log with a numbered tag and recorded species, diameter, length, orientation, GPS location, tag number, and photographs. We assessed function and accumulation, decay, stability, and source classes for each log. Along each reach we measured riparian forest composition and structure and channel width. Preliminary analysis suggests that tree species significantly affects the function of logs: yellow birch and American sycamore are highly represented. Additionally, geomorphic setting also plays a primary role, where unconfined reaches have large logs that provide important functions; those functions are rarely contributed by logs in confined channels. Land use limit the ability of logs to provide habitat for vegetation recruitment, notable in rivers adjacent to agricultural areas that maintain a straight channel; invasive vegetation dominate the banks and there is little to no recruitment of native vegetation.

Evaluation of borehole geophysical and video logs, at Butz Landfill Superfund Site, Jackson Township, Monroe County, Pennsylvania

USGS Publications Warehouse

Low, Dennis J.; Conger, Randall W.

2001-01-01

Between February 1996 and November 2000, geophysical logging was conducted in 27 open borehole wells in and adjacent to the Butz Landfill Superfund Site, Jackson Township, Monroe County, Pa., to determine casing depth and depths of water-producing zones, water-receiving zones, and zones of vertical borehole flow. The wells range in depth from 57 to 319 feet below land surface. The geophysical logging determined the placement of well screens and packers, which allow monitoring and sampling of water-bearing zones in the fractured bedrock so that the horizontal and vertical distribution of contaminated ground water migrating from known sources could be determined. Geophysical logging included collection of caliper, natural-gamma, single-point-resistance, fluid-resistivity, fluid-temperature, and video logs. Caliper and video logs were used to locate fractures, joints, and weathered zones. Inflections on single-point-resistance, fluid-temperature, and fluid-resistivity logs indicated possible water-bearing fractures, and heatpulse-flowmeter measurements verified these locations. Natural-gamma logs provided information on stratigraphy.

Fracture characteristics of gas hydrate-bearing sediments in the Ulleung Basin, East Sea

NASA Astrophysics Data System (ADS)

Kim, Gil Young; Narantsetseg, Buyanbat; Yoo, Dong Geun; Ryu, Byong Jae

2015-04-01

The LWD (Logging-While-Drilling) logging (including wireline logging) and coring (including pressure coring) were conducted during UBGH2 (Ulleung Basin Gas Hydrate) expedition. The LWD data from 13 logged sites were obtained and most of the sites showed typical log data indicating the presence of gas hydrate. In particular, prominent fractures were clearly identified on the resistivity borehole images from the seismic chimney structures. The strike and dip of each fracture in all sites was calculated and displayed on the stereographic plot and rosette diagram. Fracture orientations on the stereographic plot are more broadly distributed, indicating that the fracture pattern is not well-ordered on the rosette diagram, although the maximum horizontal stress dominates NW-SE direction at most sites. This indicates that accurate horizontal stress directions cannot be completely resolved from the fractures. Moreover, the fractures may be developed from overburden (e.g., gravitational effect) compaction associated with sediment dewatering after deposition. Thus we should consider various factors affecting formation of fractures in order to interpret the origin of fractures. Nevertheless, the results of fracture analysis can be used to interpret distribution pattern and type of gas hydrate in the Ulleung Basin. .

On the scaling of the distribution of daily price fluctuations in the Mexican financial market index

NASA Astrophysics Data System (ADS)

Alfonso, Léster; Mansilla, Ricardo; Terrero-Escalante, César A.

2012-05-01

In this paper, a statistical analysis of log-return fluctuations of the IPC, the Mexican Stock Market Index is presented. A sample of daily data covering the period from 04/09/2000-04/09/2010 was analyzed, and fitted to different distributions. Tests of the goodness of fit were performed in order to quantitatively asses the quality of the estimation. Special attention was paid to the impact of the size of the sample on the estimated decay of the distributions tail. In this study a forceful rejection of normality was obtained. On the other hand, the null hypothesis that the log-fluctuations are fitted to a α-stable Lévy distribution cannot be rejected at the 5% significance level.

Sorption behaviour of nonylphenol and nonylphenol monoethoxylate in soils.

PubMed

Milinovic, J; Lacorte, S; Rigol, A; Vidal, M

2015-11-01

Sorption behaviour of two alkylphenolic compounds (APCs), nonylphenol (NP) and nonylphenol monoethoxylate (NP1EO), was studied in five soils with contrasting characteristics. Sorption isotherms were obtained by equilibrating the soil samples with 0.01 mol L(-1) CaCl2 solutions containing different initial concentrations of NP or NP1EO. Linear fitting was generally appropriate for describing the sorption behaviour of NP and NP1EO in the soils, with the exception of two cases, for which the Freundlich model was more suitable for describing the sorption pattern of NP1EO. Solid-liquid distribution coefficients derived from sorption isotherms (Kd) varied from 24 to 1059 mL g(-1) for NP and from 51 to 740 mL g(-1) for NP1EO. For most soils, sorption Kd values were higher for NP than for NP1EO due to the higher hydrophobicity of NP. Sorption reversibility of NP and NP1EO was also tested from desorption isotherms. Desorption solid-liquid distribution coefficients (Kd,des), obtained from linear fitting, were between 130 and 1467 mL g(-1) for NP and between 24 and 1285 mL g(-1) for NP1EO. Kd,des values were higher than Kd values, which demonstrated that target compounds were irreversibly sorbed into soils, with the exception of the high desorption yield (45%) of NP1EO in the soil with the lowest content of organic matter. The fraction of soil organic carbon (FOC) was a key parameter that influenced the sorption of NP and NP1EO in soils, with logKOC values of 4.0 and 3.8, respectively. Copyright © 2014 Elsevier Ltd. All rights reserved.

Temperature dependence of Henry's law constants and KOA for simple and heteroatom-substituted PAHs by COSMO-RS

NASA Astrophysics Data System (ADS)

Parnis, J. Mark; Mackay, Donald; Harner, Tom

2015-06-01

Henry's Law constants (H) and octanol-air partition coefficients (KOA) for polycyclic aromatic hydrocarbons (PAHs) and selected nitrogen-, oxygen- and sulfur-containing derivatives have been computed using the COSMO-RS method between -5 and 40 °C in 5 °C intervals. The accuracy of the estimation was assessed by comparison of COSMOtherm values with published experimental temperature-dependence data for these and similar PAHs. COSMOtherm log H estimates with temperature-variation for parent PAHs are shown to have a root-mean-square (RMS) error of 0.38 (PAH), based on available validation data. Estimates of O-, N- and S-substituted derivative log H values are found to have RMS errors of 0.30 at 25 °C. Log KOA estimates with temperature variation from COSMOtherm are shown to be strongly correlated with experimental values for a small set of unsubstituted PAHs, but with a systematic underestimation and associated RMS error of 1.11. Similar RMS error of 1.64 was found for COSMO-RS estimates of a group of critically-evaluated log KOA values at room temperature. Validation demonstrates that COSMOtherm estimates of H and KOA are of sufficient accuracy to be used for property screening and preliminary environmental risk assessment, and perform very well for modeling the influence of temperature on partitioning behavior in the temperature range -5 to 40 °C. Temperature-dependent shifts of up to 2 log units in log H and one log unit for log KOA are predicted for PAH species over the range -5 and 40 °C. Within the family of PAH molecules, COSMO-RS is sufficiently accurate to make it useful as a source of estimates for modeling purposes, following corrections for systematic underestimation of KOA. Average changes in the values for log H and log KOA upon substitution are given for various PAH substituent categories, with the most significant shifts being associated with the ionizing nitro functionality and keto groups.

Stochastical analysis of surfactant-enhanced remediation of denser-than-water nonaqueous phase liquid (DNAPL)-contaminated soils.

PubMed

Zhang, Renduo; Wood, A Lynn; Enfield, Carl G; Jeong, Seung-Woo

2003-01-01

Stochastical analysis was performed to assess the effect of soil spatial variability and heterogeneity on the recovery of denser-than-water nonaqueous phase liquids (DNAPL) during the process of surfactant-enhanced remediation. UTCHEM, a three-dimensional, multicomponent, multiphase, compositional model, was used to simulate water flow and chemical transport processes in heterogeneous soils. Soil spatial variability and heterogeneity were accounted for by considering the soil permeability as a spatial random variable and a geostatistical method was used to generate random distributions of the permeability. The randomly generated permeability fields were incorporated into UTCHEM to simulate DNAPL transport in heterogeneous media and stochastical analysis was conducted based on the simulated results. From the analysis, an exponential relationship between average DNAPL recovery and soil heterogeneity (defined as the standard deviation of log of permeability) was established with a coefficient of determination (r2) of 0.991, which indicated that DNAPL recovery decreased exponentially with increasing soil heterogeneity. Temporal and spatial distributions of relative saturations in the water phase, DNAPL, and microemulsion in heterogeneous soils were compared with those in homogeneous soils and related to soil heterogeneity. Cleanup time and uncertainty to determine DNAPL distributions in heterogeneous soils were also quantified. The study would provide useful information to design strategies for the characterization and remediation of nonaqueous phase liquid-contaminated soils with spatial variability and heterogeneity.

Mass and heat transfer in crushed oil shale

DOE Office of Scientific and Technical Information (OSTI.GOV)

Carley, J.F.; Straub, J.S.; Ott, L.L.

1984-04-01

Heat and mass transfer between gases and oil-shale particles are both important for all proposed retorting processes. Past studies of transfer in packed beds, which have disagreed substantially in their results, have nearly all been done with beds of regular particles of uniform size, whereas oil-shale retorting involves particles of diverse shapes and widely ranging sizes. To resolve these questions, we have made 349 runs in which we measured mass-transfer rates from naphthalene particles of diverse shapes buried in packed beds through which air was passed at room temperature. This technique permits calculation of the mass-transfer coefficient for each activemore » particle in the bed rather than, as in most past studies, for the bed as a whole. The data were analyzed in two ways: (1) by the traditional correlation of Colburn j/sub D/ vs Reynolds number and (2) by multiple regression of the mass-transfer coefficient on air rate, traditional correlation of Colburn j/sub D/ vs Reynolds number and (3) by multiple regression of the mass-transfer coefficient on air rate, sizes of active and inert particles, void fraction, and temperature. Principal findings are: (1) local Reynolds number should be based on active particle size rather than average size for the bed; (2) no appreciable differences were seen between shallow beds and deep ones; (3) mass transfer was 26% faster for spheres and lozenges buried in shale than for all-sphere beds; (4) orientation of lozenges in shale beds has little effect on mass-transfer rate; (5) a useful summarizing equation for either mass or heat transfer in shale beds is log j.epsilon = -.0747 - .6344 log Re + .0592 log/sup 2/Re where j = either j/sub D/ or j/sub H/, the Chilton-Colburn j-factors for mass and heat transfer, Re = the Reynolds number defined for packed beds, and epsilon = the void fraction in the bed. 12 references, 15 figures.« less

The Mycotic Ulcer Treatment Trial

PubMed Central

Prajna, N. Venkatesh; Krishnan, Tiruvengada; Mascarenhas, Jeena; Rajaraman, Revathi; Prajna, Lalitha; Srinivasan, Muthiah; Raghavan, Anita; Oldenburg, Catherine E.; Ray, Kathryn J.; Zegans, Michael E.; McLeod, Stephen D.; Porco, Travis C.; Acharya, Nisha R.; Lietman, Thomas M.

2013-01-01

Objective To compare topical natamycin vs voriconazole in the treatment of filamentous fungal keratitis. Methods This phase 3, double-masked, multicenter trial was designed to randomize 368 patients to voriconazole (1%) or natamycin (5%), applied topically every hour while awake until reepithelialization, then 4 times daily for at least 3 weeks. Eligibility included smear-positive filamentous fungal ulcer and visual acuity of 20/40 to 20/400. Main Outcome Measures The primary outcome was best spectacle-corrected visual acuity at 3 months; secondary outcomes included corneal perforation and/or therapeutic penetrating keratoplasty. Results A total of 940 patients were screened and 323 were enrolled. Causative organisms included Fusarium (128 patients [40%]), Aspergillus (54 patients [17%]), and other filamentous fungi (141 patients [43%]). Natamycin-treated cases had significantly better 3-month best spectacle-corrected visual acuity than voriconazole-treated cases (regression coefficient=−0.18 logMAR; 95% CI, −0.30 to −0.05; P=.006). Natamycin-treated cases were less likely to have perforation or require therapeutic penetrating keratoplasty (odds ratio=0.42; 95% CI, 0.22 to 0.80; P=.009). Fusarium cases fared better with natamycin than with voriconazole (regression coefficient=−0.41 logMAR; 95% CI, −0.61 to −0.20; P<.001; odds ratio for perforation=0.06; 95% CI, 0.01 to 0.28; P<.001), while non-Fusarium cases fared similarly (regression coefficient=−0.02 logMAR; 95% CI, −0.17 to 0.13; P=.81; odds ratio for perforation=1.08; 95% CI, 0.48 to 2.43; P=.86). Conclusions Natamycin treatment was associated with significantly better clinical and microbiological outcomes than voriconazole treatment for smear-positive filamentous fungal keratitis, with much of the difference attributable to improved results in Fusarium cases. Application to Clinical Practice Voriconazole should not be used as monotherapy in filamentous keratitis. Trial Registration clinicaltrials.gov Identifier: NCT00996736 PMID:23710492

New Technique for TOC Estimation Based on Thermal Core Logging in Low-Permeable Formations (Bazhen fm.)

NASA Astrophysics Data System (ADS)

Popov, Evgeny; Popov, Yury; Spasennykh, Mikhail; Kozlova, Elena; Chekhonin, Evgeny; Zagranovskaya, Dzhuliya; Belenkaya, Irina; Alekseev, Aleksey

2016-04-01

A practical method of organic-rich intervals identifying within the low-permeable dispersive rocks based on thermal conductivity measurements along the core is presented. Non-destructive non-contact thermal core logging was performed with optical scanning technique on 4 685 full size core samples from 7 wells drilled in four low-permeable zones of the Bazhen formation (B.fm.) in the Western Siberia (Russia). The method employs continuous simultaneous measurements of rock anisotropy, volumetric heat capacity, thermal anisotropy coefficient and thermal heterogeneity factor along the cores allowing the high vertical resolution (of up to 1-2 mm). B.fm. rock matrix thermal conductivity was observed to be essentially stable within the range of 2.5-2.7 W/(m*K). However, stable matrix thermal conductivity along with the high thermal anisotropy coefficient is characteristic for B.fm. sediments due to the low rock porosity values. It is shown experimentally that thermal parameters measured relate linearly to organic richness rather than to porosity coefficient deviations. Thus, a new technique employing the transformation of the thermal conductivity profiles into continuous profiles of total organic carbon (TOC) values along the core was developed. Comparison of TOC values, estimated from the thermal conductivity values, with experimental pyrolytic TOC estimations of 665 samples from the cores using the Rock-Eval and HAWK instruments demonstrated high efficiency of the new technique for the organic rich intervals separation. The data obtained with the new technique are essential for the SR hydrocarbon generation potential, for basin and petroleum system modeling application, and estimation of hydrocarbon reserves. The method allows for the TOC richness to be accurately assessed using the thermal well logs. The research work was done with financial support of the Russian Ministry of Education and Science (unique identification number RFMEFI58114X0008).

Calibration of NMR well logs from carbonate reservoirs with laboratory NMR measurements and μXRCT

DOE PAGES

Mason, Harris E.; Smith, Megan M.; Hao, Yue; ...

2014-12-31

The use of nuclear magnetic resonance (NMR) well log data has the potential to provide in-situ porosity, pore size distributions, and permeability of target carbonate CO₂ storage reservoirs. However, these methods which have been successfully applied to sandstones have yet to be completely validated for carbonate reservoirs. Here, we have taken an approach to validate NMR measurements of carbonate rock cores with independent measurements of permeability and pore surface area to volume (S/V) distributions using differential pressure measurements and micro X-ray computed tomography (μXRCT) imaging methods, respectively. We observe that using standard methods for determining permeability from NMR data incorrectlymore » predicts these values by orders of magnitude. However, we do observe promise that NMR measurements provide reasonable estimates of pore S/V distributions, and with further independent measurements of the carbonate rock properties that universally applicable relationships between NMR measured properties may be developed for in-situ well logging applications of carbonate reservoirs.« less

Calibration of NMR well logs from carbonate reservoirs with laboratory NMR measurements and μXRCT

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mason, Harris E.; Smith, Megan M.; Hao, Yue

The use of nuclear magnetic resonance (NMR) well log data has the potential to provide in-situ porosity, pore size distributions, and permeability of target carbonate CO₂ storage reservoirs. However, these methods which have been successfully applied to sandstones have yet to be completely validated for carbonate reservoirs. Here, we have taken an approach to validate NMR measurements of carbonate rock cores with independent measurements of permeability and pore surface area to volume (S/V) distributions using differential pressure measurements and micro X-ray computed tomography (μXRCT) imaging methods, respectively. We observe that using standard methods for determining permeability from NMR data incorrectlymore » predicts these values by orders of magnitude. However, we do observe promise that NMR measurements provide reasonable estimates of pore S/V distributions, and with further independent measurements of the carbonate rock properties that universally applicable relationships between NMR measured properties may be developed for in-situ well logging applications of carbonate reservoirs.« less

Image analysis for the automated estimation of clonal growth and its application to the growth of smooth muscle cells.

PubMed

Gavino, V C; Milo, G E; Cornwell, D G

1982-03-01

Image analysis was used for the automated measurement of colony frequency (f) and colony diameter (d) in cultures of smooth muscle cells, Initial studies with the inverted microscope showed that number of cells (N) in a colony varied directly with d: log N = 1.98 log d - 3.469 Image analysis generated the complement of a cumulative distribution for f as a function of d. The number of cells in each segment of the distribution function was calculated by multiplying f and the average N for the segment. These data were displayed as a cumulative distribution function. The total number of colonies (fT) and the total number of cells (NT) were used to calculate the average colony size (NA). Population doublings (PD) were then expressed as log2 NA. Image analysis confirmed previous studies in which colonies were sized and counted with an inverted microscope. Thus, image analysis is a rapid and automated technique for the measurement of clonal growth.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Poutsma, Marvin L.

Recently we presented structure-reactivity correlations for the gas-phase ambient-temperature rate constants for hydrogen abstraction from sp 3-hybridized carbon by chlorine atom and hydroxyl radical (Cl•/HO• + HCR 3 → HCl/HOH + •CR 3); the reaction enthalpy effect was represented by the independent variable Δ rH and the polar effect by the independent variables F and R, the Hammett constants for field/inductive and resonance effects. Both these reactions are predominantly exothermic and have early transition states. Here we present a parallel treatment for Br• whose reaction is significantly endothermic with a correspondingly late transition state. In spite of lower expectations becausemore » the available data base is less extensive and much more scattered and because long temperature extrapolations are often required, the resulting least-squares fit (log k 298,Br = –0.147 Δ rH –4.32 ΣF –4.28 ΣR –12.38 with r 2 = 0.92) was modestly successful and useful for initial predictions. The coefficient of Δ rH was ~4-fold greater, indicative of the change from an early to a late transition state; meanwhile the sizable coefficients of ΣF and ΣR indicate the persistence of the polar effect. Although the mean unsigned deviation of 0.79 log k 298 units is rather large, it must be considered in the context of a total span of over 15 log units in the data set. Lastly, the major outliers are briefly discussed.« less

Extension of Structure-Reactivity Correlations for the Hydrogen Abstraction Reaction by Bromine Atom and Comparison to Chlorine Atom and Hydroxyl Radical.

PubMed

Poutsma, Marvin L

2016-01-21

Recently we presented structure-reactivity correlations for the gas-phase ambient-temperature rate constants for hydrogen abstraction from sp(3)-hybridized carbon by chlorine atom and hydroxyl radical (Cl•/HO• + HCR3 → HCl/HOH + •CR3); the reaction enthalpy effect was represented by the independent variable ΔrH and the "polar effect" by the independent variables F and R, the Hammett constants for field/inductive and resonance effects. Both these reactions are predominantly exothermic and have early transition states. Here, we present a parallel treatment for Br• whose reaction is significantly endothermic with a correspondingly late transition state. Despite lower expectations because the available database is less extensive and much more scattered and because long temperature extrapolations are often required, the resulting least-squares fit (log k298,Br = -0.147 ΔrH - 4.32 ΣF - 4.28 ΣR - 12.38 with r(2) = 0.92) was modestly successful and useful for initial predictions. The coefficient of ΔrH was ∼4-fold greater, indicative of the change from an early to a late transition state; meanwhile the sizable coefficients of ΣF and ΣR indicate the persistence of the "polar effect". Although the mean unsigned deviation of 0.79 log k298 units is rather large, it must be considered in the context of a total span of over 15 log units in the data set. The major outliers are briefly discussed.

Contribution of the Hair Follicular Pathway to Total Skin Permeation of Topically Applied and Exposed Chemicals

PubMed Central

Mohd, Fadli; Todo, Hiroaki; Yoshimoto, Masato; Yusuf, Eddy; Sugibayashi, Kenji

2016-01-01

Generally, the blood and skin concentration profiles and steady-state skin concentration of topically applied or exposed chemicals can be calculated from the in vitro skin permeation profile. However, these calculation methods are particularly applicable to chemicals for which the main pathway is via the stratum corneum. If the contribution of hair follicles to the total skin permeation of chemicals can be obtained in detail, their blood and skin concentrations can be more precisely predicted. In the present study, the contribution of the hair follicle pathway to the skin permeation of topically applied or exposed chemicals was calculated from the difference between their permeability coefficients through skin with and without hair follicle plugging, using an in vitro skin permeation experiment. The obtained results reveal that the contribution of the hair follicle pathway can be predicted by using the chemicals’ lipophilicity. For hydrophilic chemicals (logarithm of n-octanol/water partition coefficient (log Ko/w) < 0), a greater reduction of permeation due to hair follicle plugging was observed than for lipophilic chemicals (log Ko/w ≥ 0). In addition, the ratio of this reduction was decreased with an increase in log Ko/w. This consideration of the hair follicle pathway would be helpful to investigate the efficacy and safety of chemicals after topical application or exposure to them because skin permeation and disposition should vary among skins in different body sites due to differences in the density of hair follicles. PMID:27854289

Contribution of the Hair Follicular Pathway to Total Skin Permeation of Topically Applied and Exposed Chemicals.

PubMed

Mohd, Fadli; Todo, Hiroaki; Yoshimoto, Masato; Yusuf, Eddy; Sugibayashi, Kenji

2016-11-15

Generally, the blood and skin concentration profiles and steady-state skin concentration of topically applied or exposed chemicals can be calculated from the in vitro skin permeation profile. However, these calculation methods are particularly applicable to chemicals for which the main pathway is via the stratum corneum. If the contribution of hair follicles to the total skin permeation of chemicals can be obtained in detail, their blood and skin concentrations can be more precisely predicted. In the present study, the contribution of the hair follicle pathway to the skin permeation of topically applied or exposed chemicals was calculated from the difference between their permeability coefficients through skin with and without hair follicle plugging, using an in vitro skin permeation experiment. The obtained results reveal that the contribution of the hair follicle pathway can be predicted by using the chemicals' lipophilicity. For hydrophilic chemicals (logarithm of n -octanol/water partition coefficient (log K o/w ) < 0), a greater reduction of permeation due to hair follicle plugging was observed than for lipophilic chemicals (log K o/w ≥ 0). In addition, the ratio of this reduction was decreased with an increase in log K o/w . This consideration of the hair follicle pathway would be helpful to investigate the efficacy and safety of chemicals after topical application or exposure to them because skin permeation and disposition should vary among skins in different body sites due to differences in the density of hair follicles.

Preliminary lumber recovery for dead and live Engelmann spruce.

Treesearch

James M. Cahill

1980-01-01

Lumber recovery, lumber grade distribution, and log values are presented for logs cut from dead and live Engelmann spruce (Picea engelmannii Parry ex Engelm.) trees. The dead sample includes standing and down trees killed by the Engelmann spruce beetle (Dendroctonus ruffipennis Kirby) over 20 years ago.

Distribution of runup heights of the December 26, 2004 tsunami in the Indian Ocean

NASA Astrophysics Data System (ADS)

Choi, Byung Ho; Hong, Sung Jin; Pelinovsky, Efim

2006-07-01

A massive earthquake with magnitude 9.3 occurred on December 26, 2004 off the northern Sumatra generated huge tsunami waves affected many coastal countries in the Indian Ocean. A number of field surveys have been performed after this tsunami event; in particular, several surveys in the south/east coast of India, Andaman and Nicobar Islands, Sri Lanka, Sumatra, Malaysia, and Thailand have been organized by the Korean Society of Coastal and Ocean Engineers from January to August 2005. Spatial distribution of the tsunami runup is used to analyze the distribution function of the wave heights on different coasts. Theoretical interpretation of this distribution is associated with random coastal bathymetry and coastline led to the log-normal functions. Observed data also are in a very good agreement with log-normal distribution confirming the important role of the variable ocean bathymetry in the formation of the irregular wave height distribution along the coasts.

An estimate of field size distributions for selected sites in the major grain producing countries

NASA Technical Reports Server (NTRS)

Podwysocki, M. H.

1977-01-01

The field size distributions for the major grain producing countries of the World were estimated. LANDSAT-1 and 2 images were evaluated for two areas each in the United States, People's Republic of China, and the USSR. One scene each was evaluated for France, Canada, and India. Grid sampling was done for representative sub-samples of each image, measuring the long and short axes of each field; area was then calculated. Each of the resulting data sets was computer analyzed for their frequency distributions. Nearly all frequency distributions were highly peaked and skewed (shifted) towards small values, approaching that of either a Poisson or log-normal distribution. The data were normalized by a log transformation, creating a Gaussian distribution which has moments readily interpretable and useful for estimating the total population of fields. Resultant predictors of the field size estimates are discussed.

The missing impact craters on Venus

NASA Technical Reports Server (NTRS)

Speidel, D. H.

1993-01-01

The size-frequency pattern of the 842 impact craters on Venus measured to date can be well described (across four standard deviation units) as a single log normal distribution with a mean crater diameter of 14.5 km. This result was predicted in 1991 on examination of the initial Magellan analysis. If this observed distribution is close to the real distribution, the 'missing' 90 percent of the small craters and the 'anomalous' lack of surface splotches may thus be neither missing nor anomalous. I think that the missing craters and missing splotches can be satisfactorily explained by accepting that the observed distribution approximates the real one, that it is not craters that are missing but the impactors. What you see is what you got. The implication that Venus crossing impactors would have the same type of log normal distribution is consistent with recently described distribution for terrestrial craters and Earth crossing asteroids.

A Fast Numerical Method for Max-Convolution and the Application to Efficient Max-Product Inference in Bayesian Networks.

PubMed

Serang, Oliver

2015-08-01

Observations depending on sums of random variables are common throughout many fields; however, no efficient solution is currently known for performing max-product inference on these sums of general discrete distributions (max-product inference can be used to obtain maximum a posteriori estimates). The limiting step to max-product inference is the max-convolution problem (sometimes presented in log-transformed form and denoted as "infimal convolution," "min-convolution," or "convolution on the tropical semiring"), for which no O(k log(k)) method is currently known. Presented here is an O(k log(k)) numerical method for estimating the max-convolution of two nonnegative vectors (e.g., two probability mass functions), where k is the length of the larger vector. This numerical max-convolution method is then demonstrated by performing fast max-product inference on a convolution tree, a data structure for performing fast inference given information on the sum of n discrete random variables in O(nk log(nk)log(n)) steps (where each random variable has an arbitrary prior distribution on k contiguous possible states). The numerical max-convolution method can be applied to specialized classes of hidden Markov models to reduce the runtime of computing the Viterbi path from nk(2) to nk log(k), and has potential application to the all-pairs shortest paths problem.

Monte Carlo based, patient-specific RapidArc QA using Linac log files.

PubMed

Teke, Tony; Bergman, Alanah M; Kwa, William; Gill, Bradford; Duzenli, Cheryl; Popescu, I Antoniu

2010-01-01

A Monte Carlo (MC) based QA process to validate the dynamic beam delivery accuracy for Varian RapidArc (Varian Medical Systems, Palo Alto, CA) using Linac delivery log files (DynaLog) is presented. Using DynaLog file analysis and MC simulations, the goal of this article is to (a) confirm that adequate sampling is used in the RapidArc optimization algorithm (177 static gantry angles) and (b) to assess the physical machine performance [gantry angle and monitor unit (MU) delivery accuracy]. Ten clinically acceptable RapidArc treatment plans were generated for various tumor sites and delivered to a water-equivalent cylindrical phantom on the treatment unit. Three Monte Carlo simulations were performed to calculate dose to the CT phantom image set: (a) One using a series of static gantry angles defined by 177 control points with treatment planning system (TPS) MLC control files (planning files), (b) one using continuous gantry rotation with TPS generated MLC control files, and (c) one using continuous gantry rotation with actual Linac delivery log files. Monte Carlo simulated dose distributions are compared to both ionization chamber point measurements and with RapidArc TPS calculated doses. The 3D dose distributions were compared using a 3D gamma-factor analysis, employing a 3%/3 mm distance-to-agreement criterion. The dose difference between MC simulations, TPS, and ionization chamber point measurements was less than 2.1%. For all plans, the MC calculated 3D dose distributions agreed well with the TPS calculated doses (gamma-factor values were less than 1 for more than 95% of the points considered). Machine performance QA was supplemented with an extensive DynaLog file analysis. A DynaLog file analysis showed that leaf position errors were less than 1 mm for 94% of the time and there were no leaf errors greater than 2.5 mm. The mean standard deviation in MU and gantry angle were 0.052 MU and 0.355 degrees, respectively, for the ten cases analyzed. The accuracy and flexibility of the Monte Carlo based RapidArc QA system were demonstrated. Good machine performance and accurate dose distribution delivery of RapidArc plans were observed. The sampling used in the TPS optimization algorithm was found to be adequate.

Age-standardized Incidence Rates for Leukemia Associated with Consanguineous Marriages in 68 Countries, an Ecological Study

PubMed Central

Saadat, Mostafa

2015-01-01

Consanguineous marriage that defines as a union between biologically related persons has a variety of known deleterious correlations with factors that affect public health within human populations. To investigate the association between the mean of inbreeding coefficient (α) and incidence of leukemia, the present ecological study on 68 countries was carried out. Statistical analysis showed that the age-standardized incidence rate of leukemia positively correlated with log10GNI per capita (r=0.699, df=66, P<0.001) and negatively correlated with log10α (r=−0.609, df=66, P<0.001). Controlling log10GNI per capita, a significant negative correlation between log10α and the age-standardized incidence rate of leukemia was observed (r=−0.392, df=65, P=0.001). The countries were stratified according to their annual GNI per capita, low and high-income countries with GNI per capita less than and more than 10,000$, respectively. Statistical analysis showed that in high-income countries, after controlling for log10GNI per capita, the correlation between the age-standardized incidence rate of leukemia and log10α was still significant (r=−0.600, df=36, P<0.001). It should be noted that there was no significant association between the age-standardized mortality rate due to leukemia and log10α (P>0.05). The present finding indicates that the rate of leukemia, age-standardized for incidence, is lower in countries with a high prevalence of consanguineous marriages. PMID:25960855

GEMAS: prediction of solid-solution phase partitioning coefficients (Kd) for oxoanions and boric acid in soils using mid-infrared diffuse reflectance spectroscopy.

PubMed

Janik, Leslie J; Forrester, Sean T; Soriano-Disla, José M; Kirby, Jason K; McLaughlin, Michael J; Reimann, Clemens

2015-02-01

The authors' aim was to develop rapid and inexpensive regression models for the prediction of partitioning coefficients (Kd), defined as the ratio of the total or surface-bound metal/metalloid concentration of the solid phase to the total concentration in the solution phase. Values of Kd were measured for boric acid (B[OH]3(0)) and selected added soluble oxoanions: molybdate (MoO4(2-)), antimonate (Sb[OH](6-)), selenate (SeO4(2-)), tellurate (TeO4(2-)) and vanadate (VO4(3-)). Models were developed using approximately 500 spectrally representative soils of the Geochemical Mapping of Agricultural Soils of Europe (GEMAS) program. These calibration soils represented the major properties of the entire 4813 soils of the GEMAS project. Multiple linear regression (MLR) from soil properties, partial least-squares regression (PLSR) using mid-infrared diffuse reflectance Fourier-transformed (DRIFT) spectra, and models using DRIFT spectra plus analytical pH values (DRIFT + pH), were compared with predicted log K(d + 1) values. Apart from selenate (R(2)  = 0.43), the DRIFT + pH calibrations resulted in marginally better models to predict log K(d + 1) values (R(2)  = 0.62-0.79), compared with those from PSLR-DRIFT (R(2)  = 0.61-0.72) and MLR (R(2)  = 0.54-0.79). The DRIFT + pH calibrations were applied to the prediction of log K(d + 1) values in the remaining 4313 soils. An example map of predicted log K(d + 1) values for added soluble MoO4(2-) in soils across Europe is presented. The DRIFT + pH PLSR models provided a rapid and inexpensive tool to assess the risk of mobility and potential availability of boric acid and selected oxoanions in European soils. For these models to be used in the prediction of log K(d + 1) values in soils globally, additional research will be needed to determine if soil variability is accounted on the calibration. © 2014 SETAC.

Integrated NMR Core and Log Investigations With Respect to ODP LEG 204

NASA Astrophysics Data System (ADS)

Arnold, J.; Pechnig, R.; Clauser, C.; Anferova, S.; Blümich, B.

2005-12-01

NMR techniques are widely used in the oil industry and are one of the most suitable methods to evaluate in-situ formation porosity and permeability. Recently, efforts are directed towards adapting NMR methods also to the Ocean Drilling Program (ODP) and the upcoming Integrated Ocean Drilling Program (IODP). We apply a newly developed light-weight, mobile NMR core scanner as a non-destructive instrument to determine routinely rock porosity and to estimate the pore size distribution. The NMR core scanner is used for transverse relaxation measurements on water-saturated core sections using a CPMG sequence with a short echo time. A regularized Laplace-transform analysis yields the distribution of transverse relaxation times T2. In homogeneous magnetic fields, T2 is proportional to the pore diameter of rocks. Hence, the T2 signal maps the pore-size distribution of the studied rock samples. For fully saturated samples the integral of the distribution curve and the CPMG echo amplitude extrapolated to zero echo time are proportional to porosity. Preliminary results show that the NMR core scanner is a suitable tool to determine rock porosity and to estimate pore size distribution of limestones and sandstones. Presently our investigations focus on Leg 204, where NMR Logging-While-Drilling (LWD) was performed for the first time in ODP. Leg 204 was drilled into Hydrate Ridge on the Cascadia accretionary margin, offshore Oregon. All drilling and logging operations were highly successful, providing excellent core, wireline, and LWD data from adjacent boreholes. Cores recovered during Leg 204 consist mainly of clay and claystone. As the NMR core scanner operates at frequencies higher than that of the well-logging sensor it has a shorter dead time. This advantage makes the NMR core scanner sensitive to signals with T2 values down to 0.1 ms as compared to 3 ms in NMR logging. Hence, we can study even rocks with small pores, such as the mudcores recovered during Leg 204. We present a comparison of data from core scanning and NMR logging. Future integration of conventional wireline data and electrical borehole wall images (RAB/FMS) will provide a detailed characterization of the sediments in terms of lithology, petrophysics and, fluid flow properties.

A molecular theory for nonohmicity of the ion leak across the lipid-bilayer membrane.

PubMed

Fujitani, Y; Bedeaux, D

1997-10-01

The current-voltage relationship of ion leak (i.e., ion transport involving neither special channels nor carriers) across the lipid-bilayer membrane has been observed to be log-linear above the ohmic regime. The coefficient of the linear term has been found to be universal for membranes and penetrants examined. This universality has been explained in terms of diffusion in an external field, where the ion position is described as a Markovian process. Such a diffusion picture can be questioned, however. It is also probable that a leaking ion gets over the potential barrier before experiencing sufficient random collision in the membrane, considering that each ion is surrounded with long lipid molecules aligned almost unidirectionally. As an alternative, we discuss this ion leak in terms of velocity distribution of the ions entering the membrane and density fluctuation of the lipids. We conclude that we can explain the universality without resorting to the diffusion picture.

This is SPIRAL-TAP: Sparse Poisson Intensity Reconstruction ALgorithms--theory and practice.

PubMed

Harmany, Zachary T; Marcia, Roummel F; Willett, Rebecca M

2012-03-01

Observations in many applications consist of counts of discrete events, such as photons hitting a detector, which cannot be effectively modeled using an additive bounded or Gaussian noise model, and instead require a Poisson noise model. As a result, accurate reconstruction of a spatially or temporally distributed phenomenon (f*) from Poisson data (y) cannot be effectively accomplished by minimizing a conventional penalized least-squares objective function. The problem addressed in this paper is the estimation of f* from y in an inverse problem setting, where the number of unknowns may potentially be larger than the number of observations and f* admits sparse approximation. The optimization formulation considered in this paper uses a penalized negative Poisson log-likelihood objective function with nonnegativity constraints (since Poisson intensities are naturally nonnegative). In particular, the proposed approach incorporates key ideas of using separable quadratic approximations to the objective function at each iteration and penalization terms related to l1 norms of coefficient vectors, total variation seminorms, and partition-based multiscale estimation methods.

Development of a fluorescent quantitative real-time polymerase chain reaction assay for the detection of Goose parvovirus in vivo

PubMed Central

Yang, Jin-Long; Cheng, An-Chun; Wang, Ming-Shu; Pan, Kang-Cheng; Li, Min; Guo, Yu-Fei; Li, Chuan-Feng; Zhu, De-Kang; Chen, Xiao-Yue

2009-01-01

Background Goose parvovirus (GPV) is a Dependovirus associated with latent infection and mortality in geese. Currently, it severely affects geese production worldwide. The objective of this study was to develop a fluorescent quantitative real-time polymerase chain reaction (PCR) (FQ-PCR) assay for fast and accurate quantification of GPV DNA in infected goslings, which can aid in the understanding of the regular distribution pattern and the nosogenesis of GPV in vivo. Results The detection limit of the assay was 2.8 × 101 standard DNA copies, with a sensitivity of 3 logs higher than that of the conventional gel-based PCR assay targeting the same gene. The real-time PCR was reproducible, as shown by satisfactory low intraassay and interassay coefficients of variation. Conclusion The high sensitivity, specificity, simplicity, and reproducibility of the GPV fluorogenic PCR assay, combined with a high throughput, make this method suitable for a broad spectrum of GPV etiology-related applications. PMID:19754946