Induction of a menopausal state alters the growth and histology of ovarian tumors in a mouse model of ovarian cancer.

PubMed

Laviolette, Laura A; Ethier, Jean-François; Senterman, Mary K; Devine, Patrick J; Vanderhyden, Barbara C

2011-05-01

Ovarian cancer is often diagnosed in women after menopause when the levels of the serum gonadotropins follicle-stimulating hormone (FSH) and luteinizing hormone (LH) are increased because of the depletion of growing follicles within the ovary. The ability of FSH and LH to modulate the disease has not been well studied owing to a lack of physiologically relevant models of ovarian cancer. In this study, 4-vinylcyclohexene diepoxide (VCD) was used to deplete ovarian follicles and increase the levels of circulating FSH and LH in the tgCAG-LS-TAg mouse model of ovarian cancer. VCD-induced follicle depletion was performed either before or after induction of the oncogene SV40 large and small T-antigens in the ovarian surface epithelial cells of tgCAG-LS-TAg mice, which was mediated by the intrabursal delivery of an adenovirus expressing Cre recombinase (AdCre). tgCAG-LS-TAg mice injected with AdCre developed undifferentiated ovarian tumors with mixed epithelial and stromal components and some features of sex cord stromal tumors. Treatment with VCD before or after AdCre injection yielded tumors of similar histology, but with the unique appearance of Sertoli cell nests. In mice treated with VCD before the induction of tumorigenesis, the ovarian tumors tended to grow more slowly. The human ovarian cancer cell lines SKOV3 and OVCAR3 responded similarly to increased levels of gonadotropins in a second model of menopause, growing more slowly in ovariectomized mice compared with cycling controls. These results suggest that follicle depletion and increased gonadotropin levels can alter the histology and the rate of growth of ovarian tumors.

46 CFR 4.03-7 - Chemical test.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 46 Shipping 1 2010-10-01 2010-10-01 false Chemical test. 4.03-7 Section 4.03-7 Shipping COAST GUARD, DEPARTMENT OF HOMELAND SECURITY PROCEDURES APPLICABLE TO THE PUBLIC MARINE CASUALTIES AND INVESTIGATIONS Definitions § 4.03-7 Chemical test. The term chemical test means a scientifically recognized test...

46 CFR 4.03-7 - Chemical test.

Code of Federal Regulations, 2014 CFR

2014-10-01

... 46 Shipping 1 2014-10-01 2014-10-01 false Chemical test. 4.03-7 Section 4.03-7 Shipping COAST GUARD, DEPARTMENT OF HOMELAND SECURITY PROCEDURES APPLICABLE TO THE PUBLIC MARINE CASUALTIES AND INVESTIGATIONS Definitions § 4.03-7 Chemical test. The term chemical test means a scientifically recognized test...

46 CFR 4.03-7 - Chemical test.

Code of Federal Regulations, 2013 CFR

2013-10-01

... 46 Shipping 1 2013-10-01 2013-10-01 false Chemical test. 4.03-7 Section 4.03-7 Shipping COAST GUARD, DEPARTMENT OF HOMELAND SECURITY PROCEDURES APPLICABLE TO THE PUBLIC MARINE CASUALTIES AND INVESTIGATIONS Definitions § 4.03-7 Chemical test. The term chemical test means a scientifically recognized test...

46 CFR 4.03-7 - Chemical test.

Code of Federal Regulations, 2011 CFR

2011-10-01

... 46 Shipping 1 2011-10-01 2011-10-01 false Chemical test. 4.03-7 Section 4.03-7 Shipping COAST GUARD, DEPARTMENT OF HOMELAND SECURITY PROCEDURES APPLICABLE TO THE PUBLIC MARINE CASUALTIES AND INVESTIGATIONS Definitions § 4.03-7 Chemical test. The term chemical test means a scientifically recognized test...

46 CFR 4.03-7 - Chemical test.

Code of Federal Regulations, 2012 CFR

2012-10-01

... 46 Shipping 1 2012-10-01 2012-10-01 false Chemical test. 4.03-7 Section 4.03-7 Shipping COAST GUARD, DEPARTMENT OF HOMELAND SECURITY PROCEDURES APPLICABLE TO THE PUBLIC MARINE CASUALTIES AND INVESTIGATIONS Definitions § 4.03-7 Chemical test. The term chemical test means a scientifically recognized test...

Loss of ovarian function in the VCD mouse-model of menopause leads to insulin resistance and a rapid progression into the metabolic syndrome.

PubMed

Romero-Aleshire, Melissa J; Diamond-Stanic, Maggie K; Hasty, Alyssa H; Hoyer, Patricia B; Brooks, Heddwen L

2009-09-01

Factors comprising the metabolic syndrome occur with increased incidence in postmenopausal women. To investigate the effects of ovarian failure on the progression of the metabolic syndrome, female B(6)C(3)F(1) mice were treated with 4-vinylcyclohexene diepoxide (VCD) and fed a high-fat (HF) diet for 16 wk. VCD destroys preantral follicles, causing early ovarian failure and is a well-characterized model for the gradual onset of menopause. After 12 wk on a HF diet, VCD-treated mice had developed an impaired glucose tolerance, whereas cycling controls were unaffected [12 wk AUC HF mice 13,455 +/- 643 vs. HF/VCD 17,378 +/- 1140 mg/dl/min, P < 0.05]. After 16 wk on a HF diet, VCD-treated mice had significantly higher fasting insulin levels (HF 5.4 +/- 1.3 vs. HF/VCD 10.1 +/- 1.4 ng/ml, P < 0.05) and were significantly more insulin resistant (HOMA-IR) than cycling controls on a HF diet (HF 56.2 +/- 16.7 vs. HF/VCD 113.1 +/- 19.6 mg/dl x microU/ml, P < 0.05). All mice on a HF diet gained more weight than mice on a standard diet, and weight gain in HF/VCD mice was significantly increased compared with HF cycling controls. Interestingly, even without a HF diet, progression into VCD-induced menopause caused a significant increase in cholesterol and free fatty acids. Furthermore, in mice fed a standard diet (6% fat), insulin resistance developed 4 mo after VCD-induced ovarian failure. Insulin resistance following ovarian failure (menopause) was prevented by estrogen replacement. Studies here demonstrate that ovarian failure (menopause) accelerates progression into the metabolic syndrome and that estrogen replacement prevents the onset of insulin resistance in VCD-treated mice. Thus, the VCD model of menopause provides a physiologically relevant means of studying how sex hormones influence the progression of the metabolic syndrome.

Cognitive Changes Across the Menopause Transition: A Longitudinal Evaluation of the Impact of Age and Ovarian Status on Spatial Memory

PubMed Central

Koebele, Stephanie V.; Mennenga, Sarah E.; Hiroi, Ryoko; Quihuis, Alicia M.; Hewitt, Lauren T.; Poisson, Mallori L.; George, Christina; Mayer, Loretta P.; Dyer, Cheryl A.; Aiken, Leona S.; Demers, Laurence M.; Carson, Catherine; Bimonte-Nelson, Heather A.

2017-01-01

Cognitive changes that occur during mid-life and beyond are linked to both aging and the menopause transition. Studies in women suggest that the age at menopause onset can impact cognitive status later in life; yet, little is known about memory changes that occur during the transitional period to the post-menopausal state. The 4-vinylcyclohexene diepoxide (VCD) model simulates transitional menopause in rodents by depleting the immature ovarian follicle reserve and allowing animals to retain their follicle-deplete ovarian tissue, resulting in a profile similar to the majority of perimenopausal women. Here, Vehicle or VCD treatment was administered to ovary-intact adult and middle-aged Fischer-344 rats to assess the trajectory of cognitive change across time with normal aging and aging with transitional menopause via VCD-induced follicular depletion, as well as to evaluate whether age at the onset of follicular depletion plays a role in cognitive outcomes. Animals experiencing the onset of menopause at a younger age exhibited impaired spatial memory early in the transition to a follicle-deplete state. Additionally, at the mid- and post- follicular depletion time points, VCD-induced follicular depletion amplified an age effect on memory. Overall, these findings suggest that the age at the onset of menopause is a critical parameter to consider when evaluating learning and memory across the transition to reproductive senescence. From a translational perspective, this study illustrates how age at menopause onset might impact cognition in menopausal women, and provides insight into time points to explore for the window of opportunity for hormone therapy during the menopause transition period. Hormone therapy during this critical juncture might be especially efficacious at attenuating age- and menopause- related cognitive decline, producing healthy brain aging profiles in women who retain their ovaries throughout their lifespan. PMID:27793768

Cognitive changes across the menopause transition: A longitudinal evaluation of the impact of age and ovarian status on spatial memory.

PubMed

Koebele, Stephanie V; Mennenga, Sarah E; Hiroi, Ryoko; Quihuis, Alicia M; Hewitt, Lauren T; Poisson, Mallori L; George, Christina; Mayer, Loretta P; Dyer, Cheryl A; Aiken, Leona S; Demers, Laurence M; Carson, Catherine; Bimonte-Nelson, Heather A

2017-01-01

Cognitive changes that occur during mid-life and beyond are linked to both aging and the menopause transition. Studies in women suggest that the age at menopause onset can impact cognitive status later in life; yet, little is known about memory changes that occur during the transitional period to the postmenopausal state. The 4-vinylcyclohexene diepoxide (VCD) model simulates transitional menopause in rodents by depleting the immature ovarian follicle reserve and allowing animals to retain their follicle-deplete ovarian tissue, resulting in a profile similar to the majority of perimenopausal women. Here, Vehicle or VCD treatment was administered to ovary-intact adult and middle-aged Fischer-344 rats to assess the trajectory of cognitive change across time with normal aging and aging with transitional menopause via VCD-induced follicular depletion, as well as to evaluate whether age at the onset of follicular depletion plays a role in cognitive outcomes. Animals experiencing the onset of menopause at a younger age exhibited impaired spatial memory early in the transition to a follicle-deplete state. Additionally, at the mid- and post- follicular depletion time points, VCD-induced follicular depletion amplified an age effect on memory. Overall, these findings suggest that age at the onset of menopause is a critical parameter to consider when evaluating learning and memory across the transition to reproductive senescence. From a translational perspective, this study illustrates how age at menopause onset might impact cognition in menopausal women, and provides insight into time points to explore for the window of opportunity for hormone therapy during the menopause transition period. Hormone therapy during this critical juncture might be especially efficacious at attenuating age- and menopause- related cognitive decline, producing healthy brain aging profiles in women who retain their ovaries throughout their lifespan. Copyright © 2016 Elsevier Inc. All rights

Impact of environmental exposures on ovarian function and role of xenobiotic metabolism during ovotoxicity

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

Bhattacharya, Poulomi; Keating, Aileen F., E-mail: akeating@iastate.edu

2012-06-15

The mammalian ovary is a heterogeneous organ and contains oocyte-containing follicles at varying stages of development. The most immature follicular stage, the primordial follicle, comprises the ovarian reserve and is a finite number, defined at the time of birth. Depletion of all follicles within the ovary leads to reproductive senescence, known as menopause. A number of chemical classes can destroy follicles, thus hastening entry into the menopausal state. The ovarian response to chemical exposure can determine the extent of ovotoxicity that occurs. Enzymes capable of bioactivating as well as detoxifying xenobiotics are expressed in the ovary and their impact onmore » ovotoxicity has been partially characterized for trichloroethylene, 7,12-dimethylbenz[a]anthracene, and 4-vinylcyclohexene. This review will discuss those studies, as well as illustrate where knowledge gaps remain for chemicals that have also been established as ovotoxicants. -- Highlights: ► Summary of ovotoxicant action during ovotoxicity. ► Discussion of impact of biotransformation on chemical toxicity. ► Identification of knowledge gaps in chemical metabolism.« less

Glutathione S-transferase class mu regulation of apoptosis signal-regulating kinase 1 protein during VCD-induced ovotoxicity in neonatal rat ovaries

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

Bhattacharya, Poulomi; Madden, Jill A.; Sen, Nivedita

2013-02-15

4-Vinylcyclohexene diepoxide (VCD) destroys ovarian primordial and small primary follicles via apoptosis. In mice, VCD exposure induces ovarian mRNA expression of glutathione S-transferase (GST) family members, including isoform mu (Gstm). Extra-ovarian GSTM negatively regulates pro-apoptotic apoptosis signal-regulating kinase 1 (ASK1) through protein complex formation, which dissociates during stress, thereby initiating ASK1-induced apoptosis. The present study investigated the ovarian response of Gstm mRNA and protein to VCD. Induction of Ask1 mRNA at VCD-induced follicle loss onset was determined. Ovarian GSTM:ASK1 protein complex formation was investigated and VCD exposure effects thereon evaluated. Phosphatidylinositol-3 kinase (PI3K) regulation of GSTM protein was also studied.more » Postnatal day (PND) 4 rat ovaries were cultured in control media ± 1) VCD (30 μM) for 2–8 days; 2) VCD (30 μM) for 2 days, followed by incubation in control media for 4 days (acute VCD exposure); or 3) LY294002 (20 μM) for 6 days. VCD exposure did not alter Gstm mRNA expression, however, GSTM protein increased (P < 0.05) after 6 days of both the acute and chronic treatments. Ask1 mRNA increased (0.33-fold; P < 0.05) relative to control after 6 days of VCD exposure. Ovarian GSTM:ASK1 protein complex formation was confirmed and, relative to control, the amount of GSTM bound to ASK1 increased 33% (P < 0.05) by chronic but with no effect of acute VCD exposure. PI3K inhibition increased (P < 0.05) GSTM protein by 40% and 71% on d4 and d6, respectively. These findings support involvement of GSTM in the ovarian response to VCD exposure, through regulation of pro-apoptotic ASK1. - Highlights: ► GSTM protein increases in response to ovarian VCD exposure. ► VCD increases Ask1 mRNA at the onset of follicle loss. ► Ovarian GSTM binds more ASK1 protein during VCD-induced ovotoxicity. ► PI3K regulates ovarian GSTM protein.« less

46 CFR 4.06-15 - Accessibility of chemical testing devices.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 46 Shipping 1 2010-10-01 2010-10-01 false Accessibility of chemical testing devices. 4.06-15... MARINE CASUALTIES AND INVESTIGATIONS Mandatory Chemical Testing Following Serious Marine Incidents Involving Vessels in Commercial Service § 4.06-15 Accessibility of chemical testing devices. (a) Alcohol...

46 CFR 4.06-15 - Accessibility of chemical testing devices.

Code of Federal Regulations, 2011 CFR

2011-10-01

... 46 Shipping 1 2011-10-01 2011-10-01 false Accessibility of chemical testing devices. 4.06-15... MARINE CASUALTIES AND INVESTIGATIONS Mandatory Chemical Testing Following Serious Marine Incidents Involving Vessels in Commercial Service § 4.06-15 Accessibility of chemical testing devices. (a) Alcohol...

46 CFR 4.06-15 - Accessibility of chemical testing devices.

Code of Federal Regulations, 2013 CFR

2013-10-01

... 46 Shipping 1 2013-10-01 2013-10-01 false Accessibility of chemical testing devices. 4.06-15... MARINE CASUALTIES AND INVESTIGATIONS Mandatory Chemical Testing Following Serious Marine Incidents Involving Vessels in Commercial Service § 4.06-15 Accessibility of chemical testing devices. (a) Alcohol...

46 CFR 4.06-15 - Accessibility of chemical testing devices.

Code of Federal Regulations, 2014 CFR

2014-10-01

... 46 Shipping 1 2014-10-01 2014-10-01 false Accessibility of chemical testing devices. 4.06-15... MARINE CASUALTIES AND INVESTIGATIONS Mandatory Chemical Testing Following Serious Marine Incidents Involving Vessels in Commercial Service § 4.06-15 Accessibility of chemical testing devices. (a) Alcohol...

46 CFR 4.06-15 - Accessibility of chemical testing devices.

Code of Federal Regulations, 2012 CFR

2012-10-01

... 46 Shipping 1 2012-10-01 2012-10-01 false Accessibility of chemical testing devices. 4.06-15... MARINE CASUALTIES AND INVESTIGATIONS Mandatory Chemical Testing Following Serious Marine Incidents Involving Vessels in Commercial Service § 4.06-15 Accessibility of chemical testing devices. (a) Alcohol...

Cometary coma chemical composition (C4) mission. [Abstract only

NASA Technical Reports Server (NTRS)

Carle, G. C.; Clark, B. C.; Niemann, H. B.; Alexander, M.; Knocke, P. C.; O'Hara, B. J.

1994-01-01

Cometary missions are of enormous fundamental importance for many different space science disciplines, including exobiology. Comets are presumed relics of the earliest, most primitive material in the solar nebula and are related to the planetesimals. They undoubtedly provided a general enrichment of volatiles to the inner solar system (contributing to atmospheres and oceans) and may have been key to the origin of life. A Discovery class, comet rendezvous mission, the Cometary Coma Chemical Composition (C4) Mission, was selected for further study by NASA earlier this year. The C4 Mission is a highly focused and usefully-limited subset of the Cometary Rendezvous Asteroid Flyby (CRAF) Mission, concentrating exclusively on measurements which will lead to an understanding of the chemical composition and make-up of the cometary nucleus. The scientific goals of the Cometary Coma Chemical Composition (C4) Mission are to rendezvous with a short-period comet and (1) to determine the elemental, chemical, and isotopic composition of the nucleus and (2) to characterize the chemical and isotopic nature of its atmosphere. Further, it is a goal to obtain preliminary data on the development of the coma (dust and gas composition) as a function of time and orbital position.

Concentration- and time-dependent genotoxicity profiles of isoprene monoepoxides and diepoxide, and the cross-linking potential of isoprene diepoxide in cells.

PubMed

Li, Yan; Pelah, Avishay; An, Jing; Yu, Ying-Xin; Zhang, Xin-Yu

2014-01-01

Isoprene, a possible carcinogen, is a petrochemical and a natural product being primarily produced by plants. It is biotransformed to 2-ethenyl-2-methyloxirane (IP-1,2-O) and 2-(1-methylethenyl)oxirane (IP-3,4-O), both of which can be further metabolized to 2-methyl-2,2'-bioxirane (MBO). MBO is mutagenic, but IP-1,2-O and IP-3,4-O are not. While IP-1,2-O has been reported being genotoxic, the genotoxicity of IP-3,4-O and MBO, and the cross-linking potential of MBO have not been examined. In the present study, we used the comet assay to investigate the concentration- and time-dependent genotoxicity profiles of the three metabolites and the cross-linking potential of MBO in human hepatocyte L02 cells. For the incubation time of 1 h, all metabolites showed positive concentration-dependent profiles with a potency rank order of IP-3,4-O > MBO > IP-1,2-O. In human hepatocellular carcinoma (HepG2) and human leukemia (HL60) cells, IP-3,4-O was still more potent in inducing DNA breaks than MBO at high concentrations (>200 μM), although at low concentrations (≤200 μM) IP-3,4-O exhibited slightly lower or similar potency to MBO. Interestingly, their time-dependent genotoxicity profiles (0.5-4 h) in L02 cells were different from each other: IP-1,2-O and MBO (200 μM) exhibited negative and positive profiles, respectively, with IP-3,4-O lying in between, namely, IP-3,4-O-caused DNA breaks did not change over the exposure time. Further experiments demonstrated that hydrolysis of IP-1,2-O contributed to the negative profile and MBO induced cross-links at high concentrations and long incubation times. Collectively, the results suggested that IP-3,4-O might play a significant role in the toxicity of isoprene.

4. DETAIL VIEW OF WINDOW AT CHEMICAL STORAGE BUILDING (#1776), ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

4. DETAIL VIEW OF WINDOW AT CHEMICAL STORAGE BUILDING (#1776), LOOKING EAST - Presidio Water Treatment Plant, Chemical Storage, East of Lobos Creek at Baker Beach, San Francisco, San Francisco County, CA

A study of chemical remediation on 1,2,4-Trichlorobenzene in groundwater

NASA Astrophysics Data System (ADS)

Ye, S.

2015-12-01

Shujun Ye, Guanqun Wang, and Jichun WuKey Laboratory of Surficial Geochemistry, Ministry of Education; School of Earth Sciences and Engineering, Nanjing University, Nanjing 210093, China, Nanjing, 210093, China; sjye@nju.edu.cn The ground water is contaminated by 1,2,4 Trichlorobenzene (TCB) in a former chemical plant in Nanjing, China. So 1,2,4-TCB is the contaminant of concern in this study. As chemical oxidation technology is a common in-site remediation technique, hydrogen peroxide, sodium sulfate and the two-mixed oxidants under the catalytic condition are used to remove 1,2,4-TCB from groundwater. By changing the values of temperature and pH in the experiments, the best conditions for chemical oxidation with oxidants mentioned above were determined. The fluorescent brightener of PF, manufactured by the former chemical plant, was added to groundwater to evaluate whether its existence made an impact on the chemical oxidation. 1-D sand column tests were conducted to study the degradation effect by using the chemical oxidation technology. The experiment results showed that single oxidant and mixed both oxidants can remove 1,2,4-TCB completely. The oxidation efficiency of both oxidants is influenced by temperature and pH. For hydrogen peroxide, the oxidation efficiency decreases with the increase of pH, while, for sodium sulfate, the efficiency is high under the mild acidic condition. The fluorescent brightener PF has an impact on the oxidation efficiency, with negative effect on the oxidation with hydrogen peroxide but positive effect with sodium sulfate. 1-D sand column tests testified the degradation of 1,2,4-TCB by the chemical oxidation with hydrogen peroxide and sodium sulfate. KEY WORDS: 1,2,4-trichlorobenzene hydrogen peroxide sodium persulfate optical brightener PF chemical oxidation AcknowledgementsFunding for this research from DuPont Company and NSFC Project No. 41472212.

Research in Energetic Compounds.

DTIC Science & Technology

1985-01-01

CH 2 2 2 I R It has been reported, however, that the hydrolysis of dihalo hexane diepoxides yields the isomeric bicyclo[3.3.0]-2,6-dioxaoctanes 4...as model compounds. Hexitols, such as D-mannitol, give high yields of 4,8-dihydroxybi- cyclor3.3.0]-2,6-dioxaoctane 4 by dehydration with...C (0.1 mm). Continued distillation resulted in violent exothermic decomposition . The distilled sample also decomposed within one day. This material

15 CFR 710.4 - Overview of scheduled chemicals and examples of affected industries.

Code of Federal Regulations, 2014 CFR

2014-01-01

... examples of affected industries. 710.4 Section 710.4 Commerce and Foreign Trade Regulations Relating to Commerce and Foreign Trade (Continued) BUREAU OF INDUSTRY AND SECURITY, DEPARTMENT OF COMMERCE CHEMICAL... REGULATIONS (CWCR) § 710.4 Overview of scheduled chemicals and examples of affected industries. The following...

Cometary Coma Chemical Composition (C4) Mission

NASA Technical Reports Server (NTRS)

Carle, Glenn C.; Clark, Benton C.; Knocke, Philip C.; OHara, Bonnie J.; Adams, Larry; Niemann, Hasso B.; Alexander, Merle; Veverka, Joseph; Goldstein, Raymond; Huebner, Walter;

Verticillarone: a new seco-fusicoccane diterpenoid ketonepoxide from Hypoestes verticillaris.

PubMed

Al-Rehaily, Adnan J; Al-Yahya, M A; Mirza, Humayun H; Ahmed, Bahar

2002-06-01

The aerial parts of Hypoestes verticillaris (L.F.) Sol. (Acanthaceae) has afforded a new seco-fusicoccane diterpenoid ketonepoxide, which was characterized as 1(10) seco-fusicocc-3 (4)-ene-5, 11, 14-trione-8 (9), 1 (7)-diepoxide (1) on the basis of spectral analysis and named as verticillarone, along with earlier reported diterpenoid, i.e. 13-hydroxy-7-oxo-labda-8, 14-diene (2).

CON4EI: Selection of the reference chemicals for hazard identification and labelling of eye irritating chemicals.

PubMed

Adriaens, E; Alépée, N; Kandarova, H; Drzewieckac, A; Gruszka, K; Guest, R; Willoughby, J A; Verstraelen, S; Van Rompay, A R

2017-10-01

Assessment of the acute eye irritation potential is part of the international regulatory requirements for testing of chemicals. In the past, several prospective and retrospective validation studies have taken place in the area of serious eye damage/eye irritation testing. Success in terms of complete replacement of the regulatory in vivo Draize rabbit eye test has not yet been achieved. A very important aspect to ensure development of successful alternative test methods and/or strategies for serious eye damage/eye irritation testing is the selection of appropriate reference chemicals. A set of 80 reference chemicals was selected for the CEFIC-LRI-AIMT6-VITO CON4EI (CONsortium for in vitro Eye Irritation testing strategy) project, in collaboration with Cosmetics Europe, from the Draize Reference Database published by Cosmetics Europe based on key criteria that were set in their paper (e.g. balanced by important driver of classification and physical state). The most important goals of the CON4EI project were to identify the performance of eight in vitro alternative tests in terms of driver of classification and to identify similarities/differences between the methods in order the build a successful testing strategy that can discriminate between all UN GHS categories. This paper provides background on selection of the test chemicals. Copyright © 2017 Elsevier Ltd. All rights reserved.

Conformational, structural, vibrational and quantum chemical analysis on 4-aminobenzohydrazide and 4-hydroxybenzohydrazide--a comparative study.

PubMed

Arjunan, V; Jayaprakash, A; Carthigayan, K; Periandy, S; Mohan, S

2013-05-01

Experimental and theoretical quantum chemical studies were carried out on 4-hydroxybenzohydrazide (4HBH) and 4-aminobenzohydrazide (4ABH) using FTIR and FT-Raman spectral data. The structural characteristics and vibrational spectroscopic analysis were carried performed by quantum chemical methods with the hybrid exchange-correlation functional B3LYP using 6-31G(**), 6-311++G(**) and aug-cc-pVDZ basis sets. The most stable conformer of the title compounds have been determined from the analysis of potential energy surface. The stable molecular geometries, electronic and thermodynamic parameters, IR intensities, harmonic vibrational frequencies, depolarisation ratio and Raman intensities have been computed. Molecular electrostatic potential and frontier molecular orbitals were constructed to understand the electronic properties. The potential energy distributions (PEDs) were calculated to explain the mixing of fundamental modes. The theoretical geometrical parameters and the fundamental frequencies were compared with the experimental. The interactions of hydroxy and amino group substitutions on the characteristic vibrations of the ring and hydrazide group have been analysed. Copyright © 2013 Elsevier B.V. All rights reserved.

O-Succinyl-L-homoserine-based C4-chemical production: succinic acid, homoserine lactone, γ-butyrolactone, γ-butyrolactone derivatives, and 1,4-butanediol.

PubMed

Hong, Kuk-Ki; Kim, Jeong Hyun; Yoon, Jong Hyun; Park, Hye-Min; Choi, Su Jin; Song, Gyu Hyeon; Lee, Jea Chun; Yang, Young-Lyeol; Shin, Hyun Kwan; Kim, Ju Nam; Cho, Kyung Ho; Lee, Jung Ho

2014-10-01

There has been a significant global interest to produce bulk chemicals from renewable resources using engineered microorganisms. Large research programs have been launched by academia and industry towards this goal. Particularly, C4 chemicals such as succinic acid (SA) and 1,4-butanediol have been leading the path towards the commercialization of biobased technology with the effort of replacing chemical production. Here we present O-Succinyl-L-homoserine (SH) as a new, potentially important platform biochemical and demonstrate its central role as an intermediate in the production of SA, homoserine lactone (HSL), γ-butyrolactone (GBL) and its derivatives, and 1,4-butanediol (BDO). This technology encompasses (1) the genetic manipulation of Escherichia coli to produce SH with high productivity, (2) hydrolysis into SA and homoserine (HS) or homoserine lactone hydrochloride, and (3) chemical conversion of either HS or homoserine lactone HCL (HSL·HCl) into drop-in chemicals in polymer industry. This production strategy with environmental benefits is discussed in the perspective of targeting of fermented product and a process direction compared to petroleum-based chemical conversion, which may reduce the overall manufacturing cost.

Sunset Dates of Chemicals Subject to Final TSCA Section 4 and Related 12(b) Actions

EPA Pesticide Factsheets

This Table lists, in ascending chemical Abstract Service (CAS) Registry number order, all chemical substances and mixtures that are and/or have been the subject of final TSCA Section 4 test rules and/or TSCA Section 4 enforceable consent agreements/orders.

(13)C NMR substituent-induced chemical shifts in 4-(substituted phenyl)-3-phenyl-1,2,4-oxadiazol-5(4H)-ones (thiones).

PubMed

Kara, Yesim Saniye

2015-01-01

In the present, study mostly novel ten 4-(substituted phenyl)-3-phenyl-1,2,4-oxadiazol-5(4H)-ones and ten 4-(substituted phenyl)-3-phenyl-1,2,4-oxadiazol-5(4H)-thiones were synthesized. These oxadiazole derivatives were characterized by IR, (1)H NMR, (13)C NMR and elemental analyses. Their (13)C NMR spectra were measured in Deuterochloroform (CDCl3). The correlation analysis for the substituent-induced chemical shift (SCS) with Hammett substituent constants (σ), Brown Okamoto substituent constants (σ(+), σ(-)), inductive substituent constants (σI) and different of resonance substituent constants (σR, σR(o)) were performed using SSP (single substituent parameter), DSP (dual substituent parameter) and DSP-NLR (dual substituent parameter-non-linear resonance) methods, as well as single and multiple regression analysis. Negative ρ values were found for all correlations (reverse substituent effect). The results of all statistical analyses, (13)C NMR chemical shift of CN, CO and CS carbon of oxadiazole rings have shown satisfactory correlation. Copyright © 2015 Elsevier B.V. All rights reserved.

CW deuterium fluoride chemical laser with reactant combination C2H4/NF3

NASA Astrophysics Data System (ADS)

Jiang, Zhongfu; Hua, Weihong

1998-05-01

The characters of combustion driven cw deuterium fluoride (DF) chemical laser with C2H4/NF3 reactant were numerically investigated. The numerical simulation was carried out using compressibility scaling method--a finite difference technique for the numerical integration of the steady and unsteady Navier-stokes equations for reactive flow. The small signal gain and the flow field were calculated. The numerical results shown that active zone length of the cw DF chemical laser with C2H4/NF3 is very long, which is about 6 cm, and the average cavity pressure is about 7 torr as the combustion pressure is about 1.5 atm. These results shown that the DF chemical laser with C2H4/NF3 is suitable for high cavity pressure performance.

Three new natural compounds from the root bark essential oil from Xylopia aethiopica.

PubMed

Yapi, Thierry Acafou; Boti, Jean Brice; Attioua, Barthelemy Koffi; Ahibo, Antoine Coffy; Bighelli, Ange; Casanova, Joseph; Tomi, Félix

2012-01-01

In the course of on-going work on the characterisation of aromatic plants from the Ivory Coast we investigated the composition of the root oil from Xylopia aethiopica. The aim of this work was to investigate the chemical composition of X. aethiopica root oil and elucidate the structure of two new compounds. Analysis of the essential oil was carried out using a combination of chromatographic (CC, GC with retention indices) and spectroscopic techniques (MS, (13)C-NMR, 2D-NMR). Twenty seven components, accounting for 95.6% of the whole composition, were identified including various compounds for which spectroscopic data were absent on commercial computerised MS libraries. Three compounds are reported for the first time as natural compounds and the structure of two new compounds, 4,4-dimethyl-2-vinylcyclohexene and endo-5-methoxy-3-patchoulene, has been elucidated using extensive two-dimensional NMR spectroscopy. The composition of X. aethiopica root oil is dominated by two dimethylvinylcyclohexene isomers. It differs drastically from the composition of leaf and fruit oils of the same plant. The combination of analytical techniques appeared crucial for a fruitful analysis. Copyright © 2012 John Wiley & Sons, Ltd.

Reprint of "CON4EI: Selection of the reference chemicals for hazard identification and labelling of eye irritating chemicals".

PubMed

Adriaens, E; Alépée, N; Kandarova, H; Drzewieckac, A; Gruszka, K; Guest, R; Willoughby, J A; Verstraelen, S; Van Rompay, A R

2018-06-01

Assessment of the acute eye irritation potential is part of the international regulatory requirements for testing of chemicals. In the past, several prospective and retrospective validation studies have taken place in the area of serious eye damage/eye irritation testing. Success in terms of complete replacement of the regulatory in vivo Draize rabbit eye test has not yet been achieved. A very important aspect to ensure development of successful alternative test methods and/or strategies for serious eye damage/eye irritation testing is the selection of appropriate reference chemicals. A set of 80 reference chemicals was selected for the CEFIC-LRI-AIMT6-VITO CON4EI (CONsortium for in vitro Eye Irritation testing strategy) project, in collaboration with Cosmetics Europe, from the Draize Reference Database published by Cosmetics Europe based on key criteria that were set in their paper (e.g. balanced by important driver of classification and physical state). The most important goals of the CON4EI project were to identify the performance of eight in vitro alternative tests in terms of driver of classification and to identify similarities/differences between the methods in order the build a successful testing strategy that can discriminate between all UN GHS categories. This paper provides background on selection of the test chemicals. Copyright © 2018. Published by Elsevier Ltd.

15 CFR 744.4 - Restrictions on certain chemical and biological weapons end-uses.

Code of Federal Regulations, 2013 CFR

2013-01-01

... biological weapons end-uses. 744.4 Section 744.4 Commerce and Foreign Trade Regulations Relating to Commerce... ADMINISTRATION REGULATIONS CONTROL POLICY: END-USER AND END-USE BASED § 744.4 Restrictions on certain chemical and biological weapons end-uses. (a) General prohibition. In addition to the license requirements for...

15 CFR 744.4 - Restrictions on certain chemical and biological weapons end-uses.

Code of Federal Regulations, 2012 CFR

2012-01-01

... biological weapons end-uses. 744.4 Section 744.4 Commerce and Foreign Trade Regulations Relating to Commerce... ADMINISTRATION REGULATIONS CONTROL POLICY: END-USER AND END-USE BASED § 744.4 Restrictions on certain chemical and biological weapons end-uses. (a) General prohibition. In addition to the license requirements for...

15 CFR 744.4 - Restrictions on certain chemical and biological weapons end-uses.

Code of Federal Regulations, 2014 CFR

2014-01-01

... biological weapons end-uses. 744.4 Section 744.4 Commerce and Foreign Trade Regulations Relating to Commerce... ADMINISTRATION REGULATIONS CONTROL POLICY: END-USER AND END-USE BASED § 744.4 Restrictions on certain chemical and biological weapons end-uses. (a) General prohibition. In addition to the license requirements for...

15 CFR 744.4 - Restrictions on certain chemical and biological weapons end-uses.

Code of Federal Regulations, 2010 CFR

2010-01-01

... biological weapons end-uses. 744.4 Section 744.4 Commerce and Foreign Trade Regulations Relating to Commerce... ADMINISTRATION REGULATIONS CONTROL POLICY: END-USER AND END-USE BASED § 744.4 Restrictions on certain chemical and biological weapons end-uses. (a) General prohibition. In addition to the license requirements for...

15 CFR 744.4 - Restrictions on certain chemical and biological weapons end-uses.

Code of Federal Regulations, 2011 CFR

2011-01-01

... biological weapons end-uses. 744.4 Section 744.4 Commerce and Foreign Trade Regulations Relating to Commerce... ADMINISTRATION REGULATIONS CONTROL POLICY: END-USER AND END-USE BASED § 744.4 Restrictions on certain chemical and biological weapons end-uses. (a) General prohibition. In addition to the license requirements for...

Experimental and DFT evaluation of the 1H and 13C NMR chemical shifts for calix[4]arenes

NASA Astrophysics Data System (ADS)

Guzzo, Rodrigo N.; Rezende, Michelle Jakeline Cunha; Kartnaller, Vinicius; Carneiro, José Walkimar de M.; Stoyanov, Stanislav R.; Costa, Leonardo Moreira da

2018-04-01

The density functional theory is employed to determine the efficiency of 11 exchange-correlation (XC) functionals to compute the 1H and 13C NMR chemical shifts of p-tert-butylcalix[4]arene (ptcx4, R1 = C(CH3)3) and congeners using the 6-31G(d,p) basis set. The statistical analysis shows that B3LYP, B3PW91 and PBE1PBE are the best XC functionals for the calculation of 1H chemical shifts. Moreover, the best results for the 13C chemical shifts are obtained using the LC-WPBE, M06-2X and wB97X-D functionals. The performance of these XC functionals is tested for three other calix[4]arenes: p-sulfonic acid calix[4]arene (sfxcx4 - R1 = SO3H), p-nitro-calix[4]arene (ncx4, R1 = NO2) and calix[4]arene (cx4 - R1 = H). For 1H chemical shifts B3LYP, B3PW91 and PBE1PBE yield similar results, although B3PW91 shows more consistency in the calculated error for the different structures. For 13C NMR chemical shifts, the XC functional that stood out as best is LC-WPBE. Indeed, the three functionals selected for each of 1H and 13C show good accuracy and can be used in future studies involving the prediction of 1H and 13C chemical shifts for this type of compounds.

Quantum-Chemical Approach to NMR Chemical Shifts in Paramagnetic Solids Applied to LiFePO4 and LiCoPO4.

PubMed

Mondal, Arobendo; Kaupp, Martin

2018-04-05

A novel protocol to compute and analyze NMR chemical shifts for extended paramagnetic solids, accounting comprehensively for Fermi-contact (FC), pseudocontact (PC), and orbital shifts, is reported and applied to the important lithium ion battery cathode materials LiFePO 4 and LiCoPO 4 . Using an EPR-parameter-based ansatz, the approach combines periodic (hybrid) DFT computation of hyperfine and orbital-shielding tensors with an incremental cluster model for g- and zero-field-splitting (ZFS) D-tensors. The cluster model allows the use of advanced multireference wave function methods (such as CASSCF or NEVPT2). Application of this protocol shows that the 7 Li shifts in the high-voltage cathode material LiCoPO 4 are dominated by spin-orbit-induced PC contributions, in contrast with previous assumptions, fundamentally changing interpretations of the shifts in terms of covalency. PC contributions are smaller for the 7 Li shifts of the related LiFePO 4 , where FC and orbital shifts dominate. The 31 P shifts of both materials finally are almost pure FC shifts. Nevertheless, large ZFS contributions can give rise to non-Curie temperature dependences for both 7 Li and 31 P shifts.

Chemical stability of molten 2,4,6-trinitrotoluene at high pressure

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

Dattelbaum, Dana M., E-mail: danadat@lanl.gov; Chellappa, Raja S.; Bowden, Patrick R.

2014-01-13

2,4,6-trinitrotoluene (TNT) is a molecular explosive that exhibits chemical stability in the molten phase at ambient pressure. A combination of visual, spectroscopic, and structural (x-ray diffraction) methods coupled to high pressure, resistively heated diamond anvil cells was used to determine the melt and decomposition boundaries to >15 GPa. The chemical stability of molten TNT was found to be limited, existing in a small domain of pressure-temperature conditions below 2 GPa. Decomposition dominates the phase diagram at high temperatures beyond 6 GPa. From the calculated bulk temperature rise, we conclude that it is unlikely that TNT melts on its principal Hugoniot.

Physical and chemical stability of palonosetron HCl in 4 infusion solutions.

PubMed

Trissel, Lawrence A; Xu, Quanyun A

2004-10-01

Palonosetron HCl is a selective 5-HT(3) receptor antagonist used for the prevention of chemotherapy-induced nausea and vomiting. Palonosetron HCl may be diluted in an infusion solution for administraton. Consequently, stability information is needed for palonosetron HCl admixed in common infusion solutions. To evaluate the physical and chemical stability of palonosetron HCl in concentrations of 5 and 30 microg/mL in dextrose 5% injection, NaCl 0.9% injection, dextrose 5% in NaCl 0.45% injection, and dextrose 5% in lactated Ringer's injection. Triplicate test samples of palonosetron HCl at each concentration in each diluent were tested. Samples were stored and evaluated at appropriate intervals for up to 48 hours at room temperature ( approximately 23 degrees C) and 14 days under refrigeration (4 degrees C). Physical stability was assessed using turbidimetric and particulate measurement, as well as visual inspection. Chemical stability was assessed by HPLC. All of the admixtures were initially clear and colorless when viewed in normal fluorescent room light and with a Tyndall beam. Measured turbidity and particulate content were low initially and remained low throughout the study. The drug concentration was unchanged in any of the samples at either temperature throughout the study. Palonosetron HCl is physically and chemically stable in all 4 common infusion solutions for at least 48 hours at room temperature and 14 days under refrigeration.

Sunset dates of chemicals subject to final TSCA section 4: test requirements and related section 12(b) actions

EPA Pesticide Factsheets

This table lists all chemical substances and mixtures that are and/or have been the subject of final TSCA Section 4 test rules and/or TSCA Section 4 enforceable consent agreements/orders (ECAs) issued under the TSCA Existing Chemicals Testing Program.

Effect of Heat Treatment on Chemical Segregation in CMSX-4 Nickel-Base Superalloy

NASA Astrophysics Data System (ADS)

Szczotok, A.; Chmiela, B.

2014-08-01

Superalloys display a strong tendency toward chemical segregation during solidification. Therefore, it is of great importance to develop appropriate techniques for the melting and casting of superalloys. Elements partitioning between the γ and γ' phases in single crystal superalloys have been investigated by several authors using electron probe microanalysis (Hemmersmeier and Feller-Kniepmeier Mater Sci Eng A 248:87-97, 1998; Kearsey et al. Intermetallics 12:903-910, 2004; Kearsey et al. Superalloys 2004, pp 801-810, 2004; D'Souza et al. Mater Sci Eng A 490:258-265, 2008). We examined the effect of the particular stages of standard heat treatment (solution treatment and ageing) applied to CMSX-4 single crystal superalloy on chemical segregation that occurs between dendrites and interdendritic areas. Dendritic structures were observed using a scanning electron microscope. Analyses of the chemical composition were performed using energy dispersive x-ray spectroscopy. The obtained qualitative and quantitative results for the concentrations of elements enabled us to confirm the dendritic segregation in as-cast CMSX-4 superalloy. The concentrations of some refractory elements (tungsten, rhenium) were much greater in dendrites than in interdendritic areas. However, these differences in chemical composition gradually decreased during heat treatment. The results obtained in this study warrant further examination of the diffusion processes of elements during heat treatment of the investigated superalloy, and of the kinetics of diffusion.

Quantum chemical modeling of enzymatic reactions: the case of 4-oxalocrotonate tautomerase.

PubMed

Sevastik, Robin; Himo, Fahmi

2007-12-01

The reaction mechanism of 4-oxalocrotonate tautomerase (4-OT) is studied using the density functional theory method B3LYP. This enzyme catalyzes the isomerisation of unconjugated alpha-keto acids to their conjugated isomers. Two different quantum chemical models of the active site are devised and the potential energy curves for the reaction are computed. The calculations support the proposed reaction mechanism in which Pro-1 acts as a base to shuttle a proton from the C3 to the C5 position of the substrate. The first step (proton transfer from C3 to proline) is shown to be the rate-limiting step. The energy of the charge-separated intermediate (protonated proline-deprotonated substrate) is calculated to be quite low, in accordance with measured pKa values. The results of the two models are used to evaluate the methodology employed in modeling enzyme active sites using quantum chemical cluster models.

4-Hydroxyphenylpyruvate Dioxygenase Inhibitors: From Chemical Biology to Agrochemicals.

PubMed

Ndikuryayo, Ferdinand; Moosavi, Behrooz; Yang, Wen-Chao; Yang, Guang-Fu

2017-10-04

The development of new herbicides is receiving considerable attention to control weed biotypes resistant to current herbicides. Consequently, new enzymes are always desired as targets for herbicide discovery. 4-Hydroxyphenylpyruvate dioxygenase (HPPD, EC 1.13.11.27) is an enzyme engaged in photosynthetic activity and catalyzes the transformation of 4-hydroxyphenylpyruvic acid (HPPA) into homogentisic acid (HGA). HPPD inhibitors constitute a promising area of discovery and development of innovative herbicides with some advantages, including excellent crop selectivity, low application rates, and broad-spectrum weed control. HPPD inhibitors have been investigated for agrochemical interests, and some of them have already been commercialized as herbicides. In this review, we mainly focus on the chemical biology of HPPD, discovery of new potential inhibitors, and strategies for engineering transgenic crops resistant to current HPPD-inhibiting herbicides. The conclusion raises some relevant gaps for future research directions.

The chemical chaperones tauroursodeoxycholic and 4-phenylbutyric acid accelerate thyroid hormone activation and energy expenditure

PubMed Central

da-Silva, Wagner S.; Ribich, Scott; e Drigo, Rafael Arrojo; Castillo, Melany; Patty, Mary-Elizabeth; Bianco, Antonio C.

2011-01-01

Exposure of cell lines endogenously expressing the thyroid hormone activating enzyme type 2 deiodinase (D2) to the chemical chaperones tauroursodeoxycholic acid (TUDCA) or 4-phenylbutiric acid (4-PBA) increases D2 expression, activity and T3 production. In brown adipocytes, TUDCA or 4-PBA induced T3-dependent genes and oxygen consumption (~2-fold), an effect partially lost in D2 knockout cells. In wild type, but not in D2 knockout mice, administration of TUDCA lowered the respiratory quotient, doubled brown adipose tissue D2 activity and normalized the glucose intolerance associated with high fat feeding. Thus, D2 plays a critical role in the metabolic effects of chemical chaperones. PMID:21237159

Quantification of a potent mutagenic 4-amino-3,3'-dichloro-5,4'-dinitrobiphenyl (ADDB) and the related chemicals in water from the Waka River in Wakayama, Japan.

PubMed

Mizuno, Tomoko; Takamura-Enya, Takeji; Watanabe, Tetsushi; Hasei, Tomohiro; Wakabayashi, Keiji; Ohe, Takeshi

2007-06-15

4-Amino-3,3'-dichloro-5,4'-dinitrobiphenyl (ADDB) is a novel chemical exerting strong mutagenicity, especially in the absence of metabolic activation. In addition to mutagenicity, ADDB may also disrupt the endocrine system in vitro. ADDB may be discharged from chemical plants near the Waka River and could be unintentionally formed via post-emission modification of drainage water containing 3,3'-dichlorobenzidine (DCB), which is a precursor in the manufacture of polymers and dye intermediates in chemical plants. The main purpose of this study was to make a comprehensive survey of the behaviour and levels of ADDB and suspected starting material or intermediates of ADDB, i.e., DCB, 3,3'-dichloro-4,4'-dinitrobiphenyl (DDB), and 4-amino-3,3'-dichloro-4'-nitrobipheny (ADNB) in Waka River water samples. We also postulated the formation pathway of ADDB. Water samples were collected at five sampling sites from the Waka River four times between March 2003 and December 2004. Samples were passed through Supelpak2 columns, and adsorbed materials were then extracted with methanol. Extracts were used for quantification of ADDB and the related chemicals by HPLC on reverse-phase columns; mutagenicity was evaluated in the Salmonella assay using the O-acetyltransferase-overexpressing strain YG1024. High levels of ADDB, DCB, DDB, and ADNB (12.0, 20,400, 134.8, and 149.4ng/L-equivalent) were detected in the samples collected at the site where wastewater was discharged from chemical plants into the river. These water samples also showed stronger mutagenicity in YG1024 both with and without S9 mix than the other water samples collected from upstream and downstream sites. The results suggest that ADDB is unintentionally formed from DCB via ADNB in the process of wastewater treatment of drainage water containing DCB from chemical plants.

Crystal Chemistry of Electrochemically and Chemically Lithiated Layered α I-LiVOPO 4

DOE PAGES

He, Guang; Bridges, Craig A.; Manthiram, Arumugam

2015-09-14

LiVOPO 4 is an attractive cathode for lithium-ion batteries with a high operating voltage and the potential to achieve the reversible insertion of two lithium ions between VOPO 4 and Li 2VOPO 4. Among the three known forms of LiVOPO 4 (α, β, and αI), the α I-LiVOPO 4 has a layered structure that could promote better ionic mobility and reversibility than others. However, a comprehensive study of its lithiated product is not available as αI-LiVOPO 4 is metastable and difficult to prepare by conventional approaches. We present here a facile synthesis of highly crystalline αI-LiVOPO 4 and α I-LiVOPOmore » 4/rGO nanocomposite by a microwave-assisted solvothermal method and its electrochemical/chemical lithiation. The LiVOPO 4/rGO cathodes exhibit a high reversible capacity of 225 mAh g –1, indicating the insertion of more than one lithium into VOPO 4. Both electrochemical and chemical lithiation imply a solid-solution reaction mechanism on inserting the second lithium into α I-LiVOPO 4, but a two-phase reaction feature could also occur under certain conditions such as insufficient time for equilibration of Li + diffusion in the structure. The fully lithiated new α I-Li 2VOPO 4 phase was characterized by combined Rietveld refinement of neutron diffraction and X-ray diffraction data and by bond-valence sum maps. The results suggest that αI-Li 2VOPO 4 retains the tetragonal P4/nmm symmetry of the parent α I-LiVOPO 4 structure, where the second lithium ions are located in the lithium layers rather than in the VOPO 4 layers« less

Synthesis, vibrational, NMR, quantum chemical and structure-activity relation studies of 2-hydroxy-4-methoxyacetophenone.

PubMed

Arjunan, V; Devi, L; Subbalakshmi, R; Rani, T; Mohan, S

2014-09-15

The stable geometry of 2-hydroxy-4-methoxyacetophenone is optimised by DFT/B3LYP method with 6-311++G(∗∗) and cc-pVTZ basis sets. The structural parameters, thermodynamic properties and vibrational frequencies of the optimised geometry have been determined. The effects of substituents (hydroxyl, methoxy and acetyl groups) on the benzene ring vibrational frequencies are analysed. The vibrational frequencies of the fundamental modes of 2-hydroxy-4-methoxyacetophenone have been precisely assigned and analysed and the theoretical results are compared with the experimental vibrations. 1H and 13C NMR isotropic chemical shifts are calculated and assignments made are compared with the experimental values. The energies of important MO's, the total electron density and electrostatic potential of the compound are determined. Various reactivity and selectivity descriptors such as chemical hardness, chemical potential, softness, electrophilicity, nucleophilicity and the appropriate local quantities are calculated. Copyright © 2014 Elsevier B.V. All rights reserved.

EFFECTS OF USING THE CB05 VERSUS THE CB4 CHEMICAL MECHANISMS ON MODEL PREDICTIONS

EPA Science Inventory

The Carbon Bond 4 (CB4) chemical mechanism has been widely used for many years in box and air quality models to predict the effect of atmospheric chemistry on pollutant concentrations. Because of the importance of this mechanism and the length of time since its original developm...

EFFECTS OF USING THE CB05 VERSUS THE CB4 CHEMICAL MECHANISM ON MODEL PREDICTIONS

EPA Science Inventory

The Carbon Bond 4 (CB4) chemical mechanism has been widely used for many years in box and air quality models to predict the effect of atmospheric chemistry on pollutant concentrations. Because of the importance of this mechanism and the length of time since its original developm...

Abcb4 acts as multixenobiotic transporter and active barrier against chemical uptake in zebrafish (Danio rerio) embryos

PubMed Central

2013-01-01

Background In mammals, ABCB1 constitutes a cellular “first line of defense” against a wide array of chemicals and drugs conferring cellular multidrug or multixenobiotic resistance (MDR/MXR). We tested the hypothesis that an ABCB1 ortholog serves as protection for the sensitive developmental processes in zebrafish embryos against adverse compounds dissolved in the water. Results Indication for ABCB1-type efflux counteracting the accumulation of chemicals in zebrafish embryos comes from experiments with fluorescent and toxic transporter substrates and inhibitors. With inhibitors present, levels of fluorescent dyes in embryo tissue and sensitivity of embryos to toxic substrates were generally elevated. We verified two predicted sequences from zebrafish, previously annotated as abcb1, by cloning; our synteny analyses, however, identified them as abcb4 and abcb5, respectively. The abcb1 gene is absent in the zebrafish genome and we explored whether instead Abcb4 and/or Abcb5 show toxicant defense properties. Quantitative real-time polymerase chain reaction (qPCR) analyses showed the presence of transcripts of both genes throughout the first 48 hours of zebrafish development. Similar to transporter inhibitors, morpholino knock-down of Abcb4 increased accumulation of fluorescent substrates in embryo tissue and sensitivity of embryos toward toxic compounds. In contrast, morpholino knock-down of Abcb5 did not exert this effect. ATPase assays with recombinant protein obtained with the baculovirus expression system confirmed that dye and toxic compounds act as substrates of zebrafish Abcb4 and inhibitors block its function. The compounds tested comprised model substrates of human ABCB1, namely the fluorescent dyes rhodamine B and calcein-am and the toxic compounds vinblastine, vincristine and doxorubicin; cyclosporin A, PSC833, MK571 and verapamil were applied as inhibitors. Additionally, tests were performed with ecotoxicologically relevant compounds: phenanthrene (a

Direct characterization of cotton fabrics treated with di-epoxide by nuclear magnetic resonance.

PubMed

Xiao, Min; Chéry, Joronia; Keresztes, Ivan; Zax, David B; Frey, Margaret W

2017-10-15

A non-acid-based, di-functional epoxide, neopentyl glycol diglycidyl ether (NPGDGE), was used to modify cotton fabrics. Direct characterization of the modified cotton was conducted by Nuclear Magnetic Resonance (NMR) without grinding the fabric into a fine powder. NaOH and MgBr 2 were compared in catalyzing the reaction between the epoxide groups of NPGDGE and the hydroxyl groups of cellulose. Possible reaction routes were discussed. Scanning electron microscopy (SEM) images showed that while the MgBr 2 -catalyzed reaction resulted in self-polymerization of NPGDGE, the NaOH-catalyzed reaction did not. Fourier transform infrared spectroscopy (FTIR) showed that at high NaOH concentration cellulose restructures from allomorph I to II. NMR studies verified the incorporation of NPGDGE into cotton fabrics with a clear NMR signal, and confirmed that at higher NaOH concentration the efficiency of grafting of NPGDGE was increased. This demonstrates that use of solid state NMR directly on woven fabric samples can simultaneously characterize chemical modification and crystalline polymorph of cotton. No loss of tensile strength was observed for cotton fabrics modified with NPGDGE. Copyright © 2017 Elsevier Ltd. All rights reserved.

Atomic resolution chemical bond analysis of oxygen in La2CuO4

NASA Astrophysics Data System (ADS)

Haruta, M.; Nagai, T.; Lugg, N. R.; Neish, M. J.; Nagao, M.; Kurashima, K.; Allen, L. J.; Mizoguchi, T.; Kimoto, K.

2013-08-01

The distorted CuO6 octahedron in La2CuO4 was studied using aberration-corrected scanning transmission electron microscopy at atomic resolution. The near-edge structure in the oxygen K-edge electron energy-loss spectrum was recorded as a function of the position of the electron probe. After background subtraction, the measured spectrum image was processed using a recently developed inversion process to remove the mixing of signals on the atomic columns due to elastic and thermal scattering. The spectra were then compared with first-principles band structure calculations based on the local-density approximation plus on-site Coulomb repulsion (LDA + U) approach. In this article, we describe in detail not only anisotropic chemical bonding of the oxygen 2p state with the Cu 3d state but also with the Cu 4p and La 5d/4f states. Furthermore, it was found that buckling of the CuO2 plane was also detectable at the atomic resolution oxygen K-edge. Lastly, it was found that the effects of core-hole in the O K-edge were strongly dependent on the nature of the local chemical bonding, in particular, whether it is ionic or covalent.

Chemically grafted carbon-coated LiFePO4 using diazonium chemistry

NASA Astrophysics Data System (ADS)

Delaporte, Nicolas; Perea, Alexis; Amin, Ruhul; Zaghib, Karim; Bélanger, Daniel

2015-04-01

The effect of surface functionalization of aminophenyl and bromophenyl groups on carbon-coated LiFePO4 and the electrochemical properties of composite electrode containing these materials are reported. The functionalization was performed by spontaneous reduction of the corresponding in situ generated diazonium ions. The resulting chemically grafted LiFePO4/C materials were characterized by energy-dispersive X-ray spectroscopy (EDS) and X-ray photoelectron spectroscopy (XPS) to confirm the presence of the surface organic species. XRD analyses indicated the cathode material was partially oxidized. Thermogravimetric and elemental analyses revealed the loading of grafted molecules was between 0.2 and 1.1 wt.% depending on the reaction conditions. Interestingly, the electrochemical performances of the modified LiFePO4/C are not adversely affected by the presence of either aminophenyl and bromophenyl groups at the carbon surface, and in fact the grafted LiFePO4/C displayed slightly superior discharge capacity at the highest C rate investigated for a low loading of organic molecules.

BiVO4 thin film photoanodes grown by chemical vapor deposition.

PubMed

Alarcón-Lladó, Esther; Chen, Le; Hettick, Mark; Mashouf, Neeka; Lin, Yongjing; Javey, Ali; Ager, Joel W

2014-01-28

BiVO4 thin film photoanodes were grown by vapor transport chemical deposition on FTO/glass substrates. By controlling the flow rate, the temperatures of the Bi and V sources (Bi metal and V2O5 powder, respectively), and the temperature of the deposition zone in a two-zone furnace, single-phase monoclinic BiVO4 thin films can be obtained. The CVD-grown films produce global AM1.5 photocurrent densities up to 1 mA cm(-2) in aqueous conditions in the presence of a sacrificial reagent. Front illuminated photocatalytic performance can be improved by inserting either a SnO2 hole blocking layer and/or a thin, extrinsically Mo doped BiVO4 layer between the FTO and the CVD-grown layer. The incident photon to current efficiency (IPCE), measured under front illumination, for BiVO4 grown directly on FTO/glass is about 10% for wavelengths below 450 nm at a bias of +0.6 V vs. Ag/AgCl. For BiVO4 grown on a 40 nm SnO2/20 nm Mo-doped BiVO4 back contact, the IPCE is increased to over 40% at wavelengths below 420 nm.

Role of graphene on the surface chemical reactions of BiPO4-rGO with low OH-related defects.

PubMed

Gao, Erping; Wang, Wenzhong

2013-11-21

Graphene has been widely introduced into photocatalysis to enhance photocatalytic performance due to its unique physical and chemical properties. However, the effect of graphene on the surface chemical reactions of photocatalysis has not been clearly researched, which is important for photocatalysis because photocatalytic reactions ultimately occur on the catalyst surface. Herein, a two-step solution-phase reaction has been designed to synthesize quasi-core-shell structured BiPO4-rGO cuboids and the role of graphene on the surface chemical reactions was investigated in detail. It was found that the introduced graphene modified the process and the mechanism of the surface chemical reactions. The change mainly originates from the interaction between graphene and the adsorbed O2 molecule. Due to the electron transfer from graphene to adsorbed O2, graphene could tune the interfacial charge transport and efficiently activate molecular oxygen to form O2˙(-) anions as the major oxidation species instead of ˙OH. In addition, the two-step synthesis approach could efficiently suppress the formation of OH-related defects in the lattice. As a result, the BiPO4-rGO composite exhibited superior photocatalytic activity to BiPO4 and P25, about 4.3 times that of BiPO4 and 6.9 times that of P25.

Design and Control of Chemical Grouting : Volume 4 - Executive Summary

DOT National Transportation Integrated Search

1983-04-01

This report focuses on the engineering practice of chemical grouting, summarizing the findings of a study to improve design and control techniques for chemical grouting in soils. Improved methods for the planning, control and evaluation of chemical g...

[Chemical weapons and chemical terrorism].

PubMed

Nakamura, Katsumi

2005-10-01

Chemical Weapons are kind of Weapons of Mass Destruction (WMD). They were used large quantities in WWI. Historically, large quantities usage like WWI was not recorded, but small usage has appeared now and then. Chemical weapons are so called "Nuclear weapon for poor countrys" because it's very easy to produce/possession being possible. They are categorized (1) Nerve Agents, (2) Blister Agents, (3) Cyanide (blood) Agents, (4) Pulmonary Agents, (5) Incapacitating Agents (6) Tear Agents from the viewpoint of human body interaction. In 1997 the Chemical Weapons Convention has taken effect. It prohibits chemical weapons development/production, and Organization for the Prohibition of Chemical Weapons (OPCW) verification regime contributes to the chemical weapons disposal. But possibility of possession/use of weapons of mass destruction by terrorist group represented in one by Matsumoto and Tokyo Subway Sarin Attack, So new chemical terrorism countermeasures are necessary.

Molecular Mechanisms of Toxicity and Cell Damage by Chemicals in a Human Pancreatic Beta Cell Line, 1.1B4.

PubMed

Vasu, Srividya; McClenaghan, Neville H; Flatt, Peter R

2016-10-01

Mechanisms of toxicity and cell damage were investigated in novel clonal human pancreatic beta cell line, 1.1B4, after exposure to streptozotocin, alloxan, ninhydrin, and hydrogen peroxide. Viability, DNA damage, insulin secretion/content, [Ca]i, and glucokinase/hexokinase, mRNA expression were measured by MTT assay, comet assay, radioimmunoassay, fluorometric imaging plate reader, enzyme-coupled photometry, and real-time polymerase chain reaction, respectively. Chemicals significantly reduced 1.1B4 cell viability in a time/concentration-dependent manner. Chronic 18-hour exposure decreased cellular insulin, glucokinase, and hexokinase activities. Chemicals decreased transcription of INS, GCK, PCSK1, PCSK2, and GJA1 (involved in secretory function). Insulin release and [Ca]i responses to nutrients and membrane-depolarizing agents were impaired. Streptozotocin and alloxan up-regulated transcription of genes, SOD1 and SOD2 (antioxidant enzymes). Ninhydrin and hydrogen peroxide up-regulated SOD2 transcription, whereas alloxan and hydrogen peroxide increased CAT transcription. Chemicals induced DNA damage, apoptosis, and increased caspase 3/7 activity. Streptozotocin and alloxan decreased transcription of BCL2 while increasing transcription of BAX. Chemicals did not affect transcription of HSPA4 and HSPA5 and nitrite production. 1.1B4 cells represent a useful model of human beta cells. Chemicals impaired 1.1B4 cell secretory function and activated antioxidant defense and apoptotic pathways without activating endoplasmic reticulum stress response/nitrosative stress.

Development of a Terpenoid Alkaloid-like Compound Library Based on the Humulene Skeleton.

PubMed

Kikuchi, Haruhisa; Nishimura, Takehiro; Kwon, Eunsang; Kawai, Junya; Oshima, Yoshiteru

2016-10-24

Many natural terpenoid alkaloid conjugates show biological activity because their structures contain both sp 3 -rich terpenoid scaffolds and nitrogen-containing alkaloid scaffolds. However, their biosynthesis utilizes a limited set of compounds as sources of the terpenoid moiety. The production of terpenoid alkaloids containing various types of terpenoid moiety may provide useful, chemically diverse compound libraries for drug discovery. Herein, we report the construction of a library of terpenoid alkaloid-like compounds based on Lewis-acid-catalyzed transannulation of humulene diepoxide and subsequent sequential olefin metathesis. Cheminformatic analysis quantitatively showed that the synthesized terpenoid alkaloid-like compound library has a high level of three-dimensional-shape diversity. Extensive pharmacological screening of the library has led to the identification of promising compounds for the development of antihypolipidemic drugs. Therefore, the synthesis of terpenoid alkaloid-like compound libraries based on humulene is well suited to drug discovery. Synthesis of terpenoid alkaloid-like compounds based on several natural terpenoids is an effective strategy for producing chemically diverse libraries. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Azadirachta indica plant-assisted green synthesis of Mn3O4 nanoparticles: Excellent thermal catalytic performance and chemical sensing behavior.

PubMed

Sharma, Jitendra Kumar; Srivastava, Pratibha; Ameen, Sadia; Akhtar, M Shaheer; Singh, Gurdip; Yadava, Sudha

2016-06-15

The leaf extract of Azadirachta indica (Neem) plant was utilized as reducing agent for the green synthesis of Mn3O4 nanoparticles (NPs). The crystalline analysis demonstrated the typical tetragonal hausmannite crystal structure of Mn3O4, which confirmed the formation of Mn3O4 NPs without the existence of other oxides. Green synthesized Mn3O4 NPs were applied for the catalytic thermal decomposition of ammonium perchlorate (AP) and as working electrode for fabricating the chemical sensor. The excellent catalytic effect for the thermal decomposition of AP was observed by decreasing the decomposition temperature by 175 °C with single decomposing step. The fabricated chemical sensor based on green synthesized Mn3O4 NPs displayed high, reliable and reproducible sensitivity of ∼569.2 μA mM(-1) cm(-2) with reasonable limit of detection (LOD) of ∼22.1 μM and the response time of ∼10 s toward the detection of 2-butanone chemical. A relatively good linearity in the ranging from ∼20 to 160 μM was detected for Mn3O4 NPs electrode based 2-butanone chemical sensor. Copyright © 2016 Elsevier Inc. All rights reserved.

Spectroscopic studies and quantum chemical investigations of (3,4-dimethoxybenzylidene) propanedinitrile

NASA Astrophysics Data System (ADS)

Gupta, Ujval; Kumar, Vinay; Singh, Vivek K.; Kant, Rajni; Khajuria, Yugal

2015-04-01

The Fourier Transform Infrared (FTIR), Ultra-Violet Visible (UV-Vis) spectroscopy and Thermogravimetric (TG) analysis of (3,4-dimethoxybenzylidene) propanedinitrile have been carried out and investigated using quantum chemical calculations. The molecular geometry, harmonic vibrational frequencies, Mulliken charges, natural atomic charges and thermodynamic properties in the ground state have been investigated by using Hartree Fock Theory (HF) and Density Functional Theory (DFT) using B3LYP functional with 6-311G(d,p) basis set. Both HF and DFT methods yield good agreement with the experimental data. Vibrational modes are assigned with the help of Vibrational Energy Distribution Analysis (VEDA) program. UV-Visible spectrum was recorded in the spectral range of 190-800 nm and the results are compared with the calculated values using TD-DFT approach. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital (NBO) analysis. The results obtained from the studies of Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) are used to calculate molecular parameters like ionization potential, electron affinity, global hardness, electron chemical potential and global electrophilicity.

Chemical exchange saturation transfer MRI contrast in the human brain at 9.4 T.

PubMed

Zaiss, Moritz; Schuppert, Mark; Deshmane, Anagha; Herz, Kai; Ehses, Philipp; Füllbier, Lars; Lindig, Tobias; Bender, Benjamin; Ernemann, Ulrike; Scheffler, Klaus

2018-06-15

The high chemical shift separation at 9.4 T allows for selective saturation of proton pools in exchange with water protons. For the first time, highly selective and comprehensive chemical exchange saturation transfer (CEST) experiments were performed in the human brain at 9.4 T. This work provides insight into CEST signals in the human brain in comparison with existing animal studies, as well as with CEST effects in vivo at lower field strengths. A novel snapshot-CEST method for human brain scans at 9.4 T was optimized and employed for highly-spectrally-resolved (95 offsets) CEST measurements in healthy subjects and one brain tumor patient. Reproducibility and stability between scans was verified in grey and white matter after B 0 , B 1 , and motion correction of the acquired 3D CEST volumes. Two-step Lorentzian fitting was used to further improve separation of spectrally discernible signals to create known and novel CEST contrast maps at 9.4 T. At a saturation power of B 1  = 0.5 μT most selective CEST effects could be obtained in the human brain with high inter-scan reproducibility. While contrast behavior of previously measured signals at lower field, namely amide-, guanidyl- and NOE-CEST effects, could be reproduced, novel signals at 2.7 ppm, and -1.6 ppm could be verified in healthy subjects and in a brain tumor patient for the first time. High spectral resolution chemical exchange saturation transfer at 9.4 T allows deeper insights into the Z-spectrum structure of the human brain, and provides many different contrasts showing different correlations in healthy tissue and in tumor-affected areas of the brain, generating hypotheses for future investigations of in-vivo-CEST at UHF. Copyright © 2018 Elsevier Inc. All rights reserved.

Chemical and physical quality examination: Chapter 4

USGS Publications Warehouse

Lamar, William

1953-01-01

In a balanced study of water pollution or water utilization a thorough chemical and physical examination is essential. This provides a basis for evaluation of stream conditions, their effects and remedies. Such information is of value to the general public who are interested in clean water and in recreation, hunting, fishing, and wildlife; to the chemist, engineer, hydrologist, and industrialist who are interested in the domestic and industrial use of water both as raw material and as a vehicle for the removal of waste materials; to the sanitarian who is interested in healthful conditions; and to the biologist who is interested in maintaining a favorable biological balance. For every living plant and animal there are optimum physical and chemical conditions and these characteristics are determining factors in the aquatic life of any body of water.

Quantum chemical calculations and molecular docking studies of 5-(4-chlorobenzylidene)thiazolidine-2,4-dione(CTD) and its mannich product 5-(4-chlorobenzylidene)-3-(morpholinomethyl)thiazolidine-2,4-dione (CMTD)

NASA Astrophysics Data System (ADS)

Fatma, Shaheen; Bishnoi, Abha; Verma, Anil Kumar; Singh, Vineeta; Srivastava, Krishna

2018-04-01

This work presents the synthesis of 5-(4-chlorobenzylidene)thiazolidine-2,4-dione (CTD) by Claisen condensation of thiazolidine-2,4-dione and mannich product of CTD, 5-(4-chlorobenzylidene)-3-(morpholinomethyl)thiazolidine-2,4-dione (CMTD). The static first hyperpolarizability values for thiazolidine-2,4-dione derivatives have been calculated as 10.28 × 10-30 esu for CTD and 19.42 × 10-30 esu for CMTD. The gradual increase in hyperpolarizability values of synthesized thiazolidine-2,4-dione derivatives from CTD to CMTD is due to the blockage of sbnd NH group on CTD by mannich reaction. The structures of these compounds have been derived by spectroscopic(IR, UV, Mass, 1H and 13C NMR) analysis as well as with the help of theoretical studies. The high values of first static hyperpolarizability indicate that the synthesized derivatives are suitable as non-linear optical (NLO) material. CTD with MIC value of 12.5 μg/mL can be developed as an alternative drug for the treatment of enteric fever. Calculated frontier orbital gap values suggest that the CMTD is a soft molecule with high chemical reactivity and is more polarizable as compared to the CTD. Molecular electrostatic potential is calculated for the optimized geometry of the molecules to estimate their chemical reactivity. The inhibitor CTD forms a stable complex with 3-dehydroquinase enzyme of Salmonella typhi. It is evident from the ligand receptor interactions and a binding affinity value of -5.88 kcal/mol and an inhibition constant of 49.22 μM. This is further confirmed by the experimental biological data. The molecular docking studies are supportive of the antibacterial activity of CTD exhibiting high inhibition constant and binding energy.

Systematic engineering of TCA cycle for optimal production of a four-carbon platform chemical 4-hydroxybutyric acid in Escherichia coli.

PubMed

Choi, Sol; Kim, Hyun Uk; Kim, Tae Yong; Lee, Sang Yup

2016-11-01

To address climate change and environmental problems, it is becoming increasingly important to establish biorefineries for the production of chemicals from renewable non-food biomass. Here we report the development of Escherichia coli strains capable of overproducing a four-carbon platform chemical 4-hybroxybutyric acid (4-HB). Because 4-HB production is significantly affected by aeration level, genome-scale metabolic model-based engineering strategies were designed under aerobic and microaerobic conditions with emphasis on oxidative/reductive TCA branches and glyoxylate shunt. Several different metabolic engineering strategies were employed to develop strains suitable for fermentation both under aerobic and microaerobic conditions. It was found that microaerobic condition was more efficient than aerobic condition in achieving higher titer and productivity of 4-HB. The final engineered strain produced 103.4g/L of 4-HB by microaerobic fed-batch fermentation using glycerol. The aeration-dependent optimization strategy of TCA cycle will be useful for developing microbial strains producing other reduced derivative chemicals of TCA cycle intermediates. Copyright © 2016 International Metabolic Engineering Society. Published by Elsevier Inc. All rights reserved.

Spectroscopic studies and quantum chemical investigations of (3,4-dimethoxybenzylidene) propanedinitrile.

PubMed

Gupta, Ujval; Kumar, Vinay; Singh, Vivek K; Kant, Rajni; Khajuria, Yugal

2015-04-05

The Fourier Transform Infrared (FTIR), Ultra-Violet Visible (UV-Vis) spectroscopy and Thermogravimetric (TG) analysis of (3,4-dimethoxybenzylidene) propanedinitrile have been carried out and investigated using quantum chemical calculations. The molecular geometry, harmonic vibrational frequencies, Mulliken charges, natural atomic charges and thermodynamic properties in the ground state have been investigated by using Hartree Fock Theory (HF) and Density Functional Theory (DFT) using B3LYP functional with 6-311G(d,p) basis set. Both HF and DFT methods yield good agreement with the experimental data. Vibrational modes are assigned with the help of Vibrational Energy Distribution Analysis (VEDA) program. UV-Visible spectrum was recorded in the spectral range of 190-800nm and the results are compared with the calculated values using TD-DFT approach. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital (NBO) analysis. The results obtained from the studies of Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) are used to calculate molecular parameters like ionization potential, electron affinity, global hardness, electron chemical potential and global electrophilicity. Copyright © 2014 Elsevier B.V. All rights reserved.

Flexible moldable conductive current-limiting materials

DOEpatents

Shea, John Joseph; Djordjevic, Miomir B.; Hanna, William Kingston

2002-01-01

A current limiting PTC device (10) has two electrodes (14) with a thin film of electric conducting polymer material (20) disposed between the electrodes, the polymer material (20) having superior flexibility and short circuit performance, where the polymer material contains short chain aliphatic diepoxide, conductive filler particles, curing agent, and, preferably, a minor amount of bisphenol A epoxy resin.

CON4EI: Short Time Exposure (STE) test method for hazard identification and labelling of eye irritating chemicals.

PubMed

Adriaens, E; Willoughby, J A; Meyer, B R; Blakeman, L C; Alépée, N; Fochtman, P; Guest, R; Kandarova, H; Verstraelen, S; Van Rompay, A R

2018-06-01

Assessment of ocular irritancy is an international regulatory requirement in the safety evaluation of industrial and consumer products. Although many in vitro ocular irritation assays exist, alone they are incapable of fully categorizing chemicals. Therefore, the CEFIC-LRI-AIMT6-VITO CON4EI consortium was developed to assess the reliability of eight in vitro test methods and establish an optimal tiered-testing strategy. One assay selected was the Short Time Exposure (STE) assay. This assay measures the viability of SIRC rabbit corneal cells after 5min exposure to 5% and 0.05% solutions of test material, and is capable of categorizing of Category 1 and No Category chemicals. The accuracy of the STE test method to identify Cat 1 chemicals was 61.3% with 23.7% sensitivity and 95.2% specificity. If non-soluble chemicals and unqualified results were excluded, the performance to identify Cat 1 chemicals remained similar (accuracy 62.2% with 22.7% sensitivity and 100% specificity). The accuracy of the STE test method to identify No Cat chemicals was 72.5% with 66.2% sensitivity and 100% specificity. Excluding highly volatile chemicals, non-surfactant solids and non-qualified results resulted in an important improvement of the performance of the STE test method (accuracy 96.2% with 81.8% sensitivity and 100% specificity). Furthermore, it seems that solids are more difficult to test in the STE, 71.4% of the solids resulted in unqualified results (solubility issues and/or high variation between independent runs) whereas for liquids 13.2% of the results were not qualified, supporting the restriction of the test method regarding the testing of solids. Copyright © 2017. Published by Elsevier Ltd.

CON4EI: Bovine Corneal Opacity and Permeability (BCOP) test for hazard identification and labelling of eye irritating chemicals.

PubMed

Verstraelen, Sandra; Maglennon, Gareth; Hollanders, Karen; Boonen, Francis; Adriaens, Els; Alépée, Nathalie; Drzewiecka, Agnieszka; Gruszka, Katarzyna; Kandarova, Helena; Willoughby, Jamin A; Guest, Robert; Schofield, Jane; Van Rompay, An R

2017-10-01

Assessment of ocular irritation potential is an international regulatory requirement in the safety evaluation of industrial and consumer products. None in vitro ocular irritation assays are capable of fully categorizing chemicals as stand-alone. Therefore, the CEFIC-LRI-AIMT6-VITO CON4EI consortium assessed the reliability of eight in vitro test methods and computational models as well as established a tiered-testing strategy. One of the selected assays was Bovine Corneal Opacity and Permeability (BCOP). In this project, the same corneas were used for measurement of opacity using the OP-KIT, the Laser Light-Based Opacitometer (LLBO) and for histopathological analysis. The results show that the accuracy of the BCOP OP-KIT in identifying Cat 1 chemicals was 73.8% while the accuracy was 86.3% for No Cat chemicals. BCOP OP-KIT false negative results were often related to an in vivo classification driven by conjunctival effects only. For the BCOP LLBO, the accuracy in identifying Cat 1 chemicals was 74.4% versus 88.8% for No Cat chemicals. The BCOP LLBO seems very promising for the identification of No Cat liquids but less so for the identification of solids. Histopathology as an additional endpoint to the BCOP test method does not reduce the false negative rate substantially for in vivo Cat 1 chemicals. Copyright © 2017 Elsevier Ltd. All rights reserved.

Assessing Chemical Transformation of Reactive, Interfacial Thin Films Made of End-Tethered Poly(2-vinyl-4,4-dimethyl azlactone) (PVDMA) Chains

DOE PAGES

Aden, Bethany; Kite, Camille M.; Hopkins, Benjamin W.; ...

2017-01-24

Designing thin films or surface scaffolds with an appropriate display of chemical functionality is useful for biomedical applications, sensing platforms, adhesives, and barrier coatings. Relationships between the structural characteristics of model thin films based on reactive poly(2-vinyl-4,4-dimethyl azlactone) (PVDMA) brushes and the amount and distribution of primary amines used to chemically functionalize these layers in situ are quantitatively detailed via neutron reflectometry and compared with results from ellipsometry. After functionalization, the PVDMA brush thickness increases as a result of the primary amines reacting with the azlactone rings. Both techniques show that the extent of functionalization by small-molecule amines depends onmore » the size of the amine, the grafting density of brush chains, and their molecular weight. However, constrained analysis of neutron reflectivity data predicated on that technique’s sensitivity to isotopic substitution and its ability to resolve structure at the nanoscale shows that the extent of functionalization is not accurately represented by the average extent of functionalization determined from ellipsometric thickness: reactive modification is not uniform, even in modestly dense brushes, except when the penetrant is small. In addition, there appears to be a loss of PVDMA chains during functionalization, attributed to chain scission resulting from additional stretching brought about by functionalization. In conclusion, these findings provide unprecedented insight into the alteration of surface properties by reactive modification and broadly support efforts to produce tailored surfaces in which properties such as friction, colloidal stability, adhesion, wettability, and biocompatibility can be modulated in situ by chemical modification.« less

Chemical and isotopic equilibrium between CO 2 and CH 4 in fumarolic gas discharges: Generation of CH 4 in arc magmatic-hydrothermal systems

NASA Astrophysics Data System (ADS)

Fiebig, Jens; Chiodini, Giovanni; Caliro, Stefano; Rizzo, Andrea; Spangenberg, Jorge; Hunziker, Johannes C.

2004-05-01

The chemical and isotopic composition of fumarolic gases emitted from Nisyros Volcano, Greece, and of a single gas sample from Vesuvio, Italy, was investigated in order to determine the origin of methane (CH 4) within two subduction-related magmatic-hydrothermal environments. Apparent temperatures derived from carbon isotope partitioning between CH 4 and CO 2 of around 340°C for Nisyros and 470°C for Vesuvio correlate well with aquifer temperatures as measured directly and/or inferred from compositional data using the H 2O-H 2-CO 2-CO-CH 4 geothermometer. Thermodynamic modeling reveals chemical equilibrium between CH 4, CO 2 and H 2O implying that carbon isotope partitioning between CO 2 and CH 4 in both systems is controlled by aquifer temperature. N 2/ 3He and CH 4/ 3He ratios of Nisyros fumarolic gases are unusually low for subduction zone gases and correspond to those of midoceanic ridge environments. Accordingly, CH 4 may have been primarily generated through the reduction of CO 2 by H 2 in the absence of any organic matter following a Fischer-Tropsch-type reaction. However, primary occurrence of minor amounts of thermogenic CH 4 and subsequent re-equilibration with co-existing CO 2 cannot be ruled out entirely. CO 2/ 3He ratios and δ 13C CO 2 values imply that the evolved CO 2 either derives from a metasomatized mantle or is a mixture between two components, one outgassing from an unaltered mantle and the other released by thermal breakdown of marine carbonates. The latter may contain traces of organic matter possibly decomposing to CH 4 during thermometamorphism.

Administrative Record Index for SMA 4 - Former Chemical Plant and SMA 5 - Former Pig Iron Foundry

EPA Pesticide Factsheets

The Administrative Record Index lists the documents, data and other technical information that the EPA - Region 4 considered in preparing the Statement of Basis for the Former Chemical Plant and the Former Pig Iron Foundry at ERP Compliant Coke.

Functional Rescue of Trafficking-Impaired ABCB4 Mutants by Chemical Chaperones

PubMed Central

Gordo-Gilart, Raquel; Andueza, Sara; Hierro, Loreto; Jara, Paloma; Alvarez, Luis

2016-01-01

Multidrug resistance protein 3 (MDR3, ABCB4) is a hepatocellular membrane protein that mediates biliary secretion of phosphatidylcholine. Null mutations in ABCB4 gene give rise to severe early-onset cholestatic liver disease. We have previously shown that the disease-associated mutations p.G68R, p.G228R, p.D459H, and p.A934T resulted in retention of ABCB4 in the endoplasmic reticulum, thus failing to target the plasma membrane. In the present study, we tested the ability of two compounds with chaperone-like activity, 4-phenylbutyrate and curcumin, to rescue these ABCB4 mutants by assessing their effects on subcellular localization, protein maturation, and phospholipid efflux capability. Incubation of transfected cells at a reduced temperature (30°C) or exposure to pharmacological doses of either 4-PBA or curcumin restored cell surface expression of mutants G228R and A934T. The delivery of these mutants to the plasma membrane was accompanied by a switch in the ratio of mature to inmature protein forms, leading to a predominant expression of the mature protein. This effect was due to an improvement in the maturation rate and not to the stabilization of the mature forms. Both mutants were also functionally rescued, displaying bile salt-dependent phospholipid efflux activity after addition of 4-PBA or curcumin. Drug-induced rescue was mutant specific, given neither 4-PBA nor curcumin had an effect on the ABCB4 mutants G68R and A934T. Collectively, these data indicate that the functionality of selected trafficking-defective ABCB4 mutants can be recovered by chemical chaperones through restoration of membrane localization, suggesting a potential treatment for patients carrying such mutations. PMID:26900700

Spectral characterization of guanine C4-OH adduct: a radiation and quantum chemical study.

PubMed

Phadatare, Suvarna D; Sharma, Kiran Kumar K; Rao, B S M; Naumov, S; Sharma, Geeta K

2011-11-24

The reaction of hydroxyl radical ((•)OH) with guanine was investigated under restricted pH condition (pH 4.6) using pulse radiolysis technique. The time-resolved optical transient absorption spectra showed two peaks centered at 300 and 330 nm at 4 μs after the pulse which exhibited different reactivity toward molecular oxygen (O(2)). The peak at 300 nm was found to be relatively more stable than the peak at 330 nm. The peak corresponding to 330 nm decayed within 20 μs having a first order rate constant 4-7 × 10(4) s(-1) and was pH dependent. On longer time scale, the species decayed by a bimolecular process. The presence of O(2) did not affect its decay rate constant. The (•)OH reacts with guanine at pH 4.6 with a diffusion-controlled second order rate constant of ≥1 × 10(10) mol(-1) dm(3) s(-1). The reaction of Br(2)(•-), O(2)(•-), and 2-hydroxy-2-propyl radical with guanine was also investigated to differentiate among the one-electron oxidized, one-electron reduced species of guanine and the guanine-OH adducts formed in the reaction of (•)OH at pH 4.6. On the basis of the spectral characteristics and reactivity toward O(2), two guanine-OH adduct species were identified (i) the C4-OH adduct species absorbing at 330 nm which has not been reported so far and (ii) the C8-OH adduct species absorbing at 300 nm in agreement with the known literature absorption features. Quantum chemical calculations using BHandHLYP with 6-31+G(d,p) basis set and excited state calculations using TDDFT for all possible transients complement the assignment of the observed spectral peak at 330 nm to the C4-OH adduct of guanine. Furthermore, steady state radiolysis revealed the formation of 8-hydroxy-guanine whose precursor is known to be the C8-OH adduct species. © 2011 American Chemical Society

FTIR, FT-Raman, FT-NMR, UV-visible and quantum chemical investigations of 2-amino-4-methylbenzothiazole.

PubMed

Arjunan, V; Sakiladevi, S; Rani, T; Mythili, C V; Mohan, S

2012-03-01

The FT-IR (4000-400 cm(-1)) and FT-Raman (4000-100 cm(-1)) spectral measurements and complete assignments of the observed spectra of 2-amino-4-methylbenzothiazole (2A4MBT) have been proposed. Ab initio and DFT calculations have been performed and the structural parameters of the compound were determined from the optimised geometry with 6-31G(d,p), 6-311++G(d,p) and cc-pVDZ basis sets and giving energies, harmonic vibrational frequencies, depolarisation ratios, IR intensities and Raman activities. (1)H and (13)C NMR spectra were recorded and (1)H and (13)C nuclear magnetic resonance chemical shifts of the molecule were calculated using the gauge independent atomic orbital (GIAO) method. UV-visible spectrum of the compound was also recorded and the electronic properties, such as HOMO, LUMO and band gap energies were measured by time-dependent DFT (TD-DFT) approach. The geometric parameters, energies, harmonic vibrational frequencies, IR intensities, Raman activities chemical shifts and absorption wavelengths were compared with the available experimental data of the molecule. The influences of methyl and amino groups on the skeletal modes and on the proton chemical shifts have been investigated. Copyright © 2011 Elsevier B.V. All rights reserved.

Removal efficiency and toxicity reduction of 4-chlorophenol with physical, chemical and biochemical methods.

PubMed

Gómez, M; Murcia, M D; Dams, R; Christofi, N; Gómez, E; Gómez, J L

2012-01-01

Chlorophenols are well-known priority pollutants and many different treatments have been assessed to facilitate their removal from industrial wastewater. However, an absolute and optimum solution still has to be practically implemented in an industrial setting. In this work, a series ofphysical, chemical and biochemical treatments have been systematically tested for the removal of 4-chlorophenol, and their results have been compared in order to determine the most effective treatment based on removal efficiency and residual by-product formation. Chemical treatments based on advanced oxidation processes (AOP) produced the best results on rate and extent of pollutant removal. The non-chemical technologies showed advantages in terms of complete (in the case of adsorption) or easy (enzymatic treatments) removal of toxic treatment by-products. The AOP methods led to the production of different photoproducts depending on the chosen treatment. Toxic products remained in most cases following treatment, though the toxicity level is significantly reduced with combination treatments. Among the treatments, a photochemical method combining UV, produced with a KrCl excilamp, and hydrogen peroxide achieved total removal of chlorophenol and all by-products and is considered the best treatment for chlorophenol removal.

Methane negative chemical ionization analysis of 1,3-dihydro-5-phenyl-1,4-benzodiazepin-2-ones.

PubMed Central

Garland, W A; Miwa, B J

1980-01-01

The methane negative chemical ionization (NCI) mass spectra of the medically important 1,3-dihydro-5-phenyl-1,4-benzodiazepin-2-ones generally consisted solely of M- and (M-H)- ions. Attempts to find the location of the H lost in the generation of the (M-H)- ion were unsuccessful, although many possibilities were eliminated. A Hammett correlation analysis of the relative sensitivities of a series of 7-substituted benzodiazepines suggested that the initial ionization takes place at the 4,5-imine bond. For certain benzodiazepines, the (M-H)- ion generated by methane NCI was 20 times more intense than the MH+ ion generated by methane positive chemical ionization (PCI). By using NCI, a sensitive and simple GC-MS assay for nordiazepam was developed that can quantitate this important metabolite of many of the clinically used benzodiazepines in the blood and brain of rats. PMID:6775944

Unusual reaction paths of SN2 nucleophile substitution reactions CH4 + H- → CH4 + H- and CH4 + F- → CH3F + H-: Quantum chemical calculations

NASA Astrophysics Data System (ADS)

Minyaev, Ruslan M.; Quapp, Wolfgang; Schmidt, Benjamin; Getmanskii, Ilya V.; Koval, Vitaliy V.

2013-11-01

Quantum chemical (CCSD(full)/6-311++G(3df,3pd), CCSD(T)(full)/6-311++G(3df,3pd)) and density function theory (B3LYP/6-311++G(3df,3pd)) calculations were performed for the SN2 nucleophile substitution reactions CH4 + H- → CH4 + H- and CH4 + F- → CH3F + H-. The calculated gradient reaction pathways for both reactions have an unusual behavior. An unusual stationary point of index 2 lies on the gradient reaction path. Using Newton trajectories for the reaction path, we can detect VRI point at which the reaction path branches.

TRPV4 inhibition counteracts edema and inflammation and improves pulmonary function and oxygen saturation in chemically induced acute lung injury

PubMed Central

Balakrishna, Shrilatha; Song, Weifeng; Achanta, Satyanarayana; Doran, Stephen F.; Liu, Boyi; Kaelberer, Melanie M.; Yu, Zhihong; Sui, Aiwei; Cheung, Mui; Leishman, Emma; Eidam, Hilary S.; Ye, Guosen; Willette, Robert N.; Thorneloe, Kevin S.; Bradshaw, Heather B.; Matalon, Sadis

2014-01-01

The treatment of acute lung injury caused by exposure to reactive chemicals remains challenging because of the lack of mechanism-based therapeutic approaches. Recent studies have shown that transient receptor potential vanilloid 4 (TRPV4), an ion channel expressed in pulmonary tissues, is a crucial mediator of pressure-induced damage associated with ventilator-induced lung injury, heart failure, and infarction. Here, we examined the effects of two novel TRPV4 inhibitors in mice exposed to hydrochloric acid, mimicking acid exposure and acid aspiration injury, and to chlorine gas, a severe chemical threat with frequent exposures in domestic and occupational environments and in transportation accidents. Postexposure treatment with a TRPV4 inhibitor suppressed acid-induced pulmonary inflammation by diminishing neutrophils, macrophages, and associated chemokines and cytokines, while improving tissue pathology. These effects were recapitulated in TRPV4-deficient mice. TRPV4 inhibitors had similar anti-inflammatory effects in chlorine-exposed mice and inhibited vascular leakage, airway hyperreactivity, and increase in elastance, while improving blood oxygen saturation. In both models of lung injury we detected increased concentrations of N-acylamides, a class of endogenous TRP channel agonists. Taken together, we demonstrate that TRPV4 inhibitors are potent and efficacious countermeasures against severe chemical exposures, acting against exaggerated inflammatory responses, and protecting tissue barriers and cardiovascular function. PMID:24838754

Chemical synthesis of oriented ferromagnetic LaSr-2 × 4 manganese oxide molecular sieve nanowires

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

Carretero-Genevrier, Adrián; Gazquez, Jaume; Magen, Cesar

2012-04-25

Here we report a chemical solution based method using nanoporous track-etched polymer templates for producing long and oriented LaSr-2 × 4 manganese oxide molecular sieve nanowires. Scanning transmission electron microscopy and electron energy loss spectroscopy analyses show that the nanowires are ferromagnetic at room temperature, single crystalline, epitaxially grown and self-aligned.

Artificial Neural Network Prediction of Chemical-Disease Relationships using Readily Available Chemical Properties

DTIC Science & Technology

2014-03-27

C15H13N3O4S Potassium Bromide 0119000100 BrK Potassium Permanganate 0158030400 MnO4K Prazosin 0383410801 C19H21N5O4 Propranolol-HCl 0259350302...chemicals and correctly match it to a single disease category. Potassium permanganate and ethylene glycol can both be correctly linked to disease group...chemical is linked to the same disease, the network is unable to predict the same disease for the multiple chemicals. Potassium permanganate and

Chemical precursor impact on the properties of Cu{sub 2}ZnSnS{sub 4} absorber layer

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

Vashistha, Indu B., E-mail: indu-139@yahoo.com; Sharma, S. K.; Sharma, Mahesh C.

2016-04-13

In present work impact of different chemical precursor on the deposition of solar absorber layer Cu{sub 2}ZnSnS{sub 4} (CZTS) were studied by Chemical Bath Deposition (CBD) method without using expensive vacuum facilities and followed by annealing. As compared to the other deposition methods, CBD method is interesting one because it is simple, reproducible, non-hazardous, cost effective and well suited for producing large-area thin films at low temperatures, although effect of precursors and concentration plays a vital role in the deposition. So, the central theme of this work is optimizing and controlling of chemical reactions for different chemical precursors. Further Effectmore » of different chemical precursors i.e. sulphate and chloride is analyzed by structural, morphological, optical and electrical properties. The X-ray diffraction (XRD) of annealed CZTS thin film revealed that films were polycrystalline in nature with kestarite tetragonal crystal structure. The Atomic Force micrographs (AFM) images indicated total coverage compact film and as well as growth of crystals. The band gap of annealed CZTS films was found in the range of optimal band gap by absorption spectroscopy.« less

[Chemical constituents of Changium smyrnioides].

PubMed

Ren, Dong-chun; Qian, Shi-hui; Yang, Nian-yun; Xie, Ning; Duan, Jin-ao

2008-01-01

To study chemical constituents of Changium smyrnioides Wolff. The chemical components were isolated and purified by silica gel column and recrystallization. The chemical structures were elucidated on the basis of physico-chemical properties and spectral data. Ten compounds were isolated and identified as lignoceric acid (1), beta-sitosterol (2), stigmasterol (3), 5-hydroxy-8-methoxypsoralen (4), glycerylmonopalmitate (5), L-pyroglutamic acid (6), succinic acid (7), vanillic acid-4-O-beta-D-glucopyranoside (8 ), vanillic acid (9), daucosterol (10). Compounds 1, 4, 5, 6, 8 and 9 are obtained from the plant for the first time.

Effect of natural Bayah zeolite particle size reduction to physico-chemical properties and absortion against potassium permanganate (KMnO4)

NASA Astrophysics Data System (ADS)

Widayanti, Siti Mariana; Syamsu, Khaswar; Warsiki, Endang; Yuliani, Sri

2016-02-01

Recently, researches on nanotechnology have been developed very rapid, as well as the utilization of nano-zeolites. Nano-sized material has several advantages which are expanding absorptive surfaces so it will enhance the material absorption and shorten the absorption time. Zeolite as a KMnO4 binder, has been widely recognized for its ability to extend the shelf life of vegetables and fruits. This study was conducted to determine zeolites physico-chemical characters from different particle size and the effect on KMnO4 absorption. Potassium permanganate (KMnO4) is a strong oxidizer for reducing the quantity of ethylene in storage process of fresh horticultural products. The treatment consisted of (1) different length of milling time (10, 20, 30, 40, and 60 minutes) and (2) the duration of chemical activation with 1 N KOH solution. Physical and chemical characters of zeolite were analyzed using BET, PSA, XRD and SEM. The research design was randomized design. The result implied that milling time was significantly affecting the zeolite particle size, material surface area, and the size of pore diameter and volume. Milling treatment for 40 minutes produced higher zeolite surface area and pore volume than other treatments. While the duration of chemical activation using 1 N KOH solution gives different effect on zeolite absorption to KMnO4 solution. Milling time for 60 minutes and activated for 48 hours has higher initial adsorption than other treatments.

Ultrasensitive and selective 4-aminophenol chemical sensor development based on nickel oxide nanoparticles decorated carbon nanotube nanocomposites for green environment.

PubMed

Hussain, Mohammad Musarraf; Rahman, Mohammed M; Asiri, Abdullah M

2017-03-01

Nickel oxide nanoparticles decorated carbon nanotube nanocomposites (NiO·CNT NCs) were prepared in a basic medium by using facile wet-chemical routes. The optical, morphological, and structural properties of NiO·CNT NCs were characterized using Fourier transformed infra-red (FT-IR), Ultra-violet visible (UV/Vis) spectroscopy, field-emission scanning electron microscopy (FESEM), X-ray energy dispersed spectroscopy (XEDS), X-ray photoelectron spectroscopy (XPS), and powder X-ray diffraction (XRD) methods. Selective 4-aminophenol (4-AP) chemical sensor was developed by a flat glassy carbon electrode (GCE, surface area: 0.0316cm 2 ) fabricated with a thin-layer of NCs. Electrochemical responses including higher sensitivity, large dynamic range (LDR), limit of detection (LOD), and long-term stability towards 4-AP were obtained using the fabricated chemical sensors. The calibration curve was found linear (R 2 =0.914) over a wide range of 4-AP concentration (0.1nmol/L-0.1mol/L). In perspective of slope (2×10 -5 μA/μM), LOD and sensitivity were calculated as 15.0±0.1pM and ~6.33×10 -4 μA/(μM·cm) respectively. The synthesized NiO·CNT NCs using a wet-chemical method is a significant route for the development of ultrasensitive and selective phenolic sensor based on nano-materials for environmental toxic substances. It is suggested that a pioneer and selective development of 4-AP sensitive sensor using NiO·CNT NCs by a facile and reliable current vs voltage (I-V) method for the major application of toxic agents in biological, green environmental, and health-care fields in near future. Copyright © 2016. Published by Elsevier B.V.

Substituent effect study on experimental ¹³C NMR chemical shifts of (3-(substituted phenyl)-cis-4,5-dihydroisoxazole-4,5-diyl)bis(methylene)diacetate derivatives.

PubMed

Kara, Yesim S

2015-12-05

Eleven novel (3-(substituted phenyl)-cis-4,5-dihydroisoxazole-4,5-diyl)bis(methylene) diacetate derivatives were synthesized in the present study. These dihydroisoxazole derivatives were characterized by IR, (1)H NMR, (13)C NMR and elemental analyses. Their (13)C NMR spectra were measured in Deuterochloroform (CDCl3). The correlation analysis for the substituent-induced chemical shift (SCS) with Hammett substituent constant (σ), inductive substituent constant (σI), different of resonance substituent constants (σR, σR(o)) and Swain-Lupton substituent parameters (F, R) were performed using SSP (single substituent parameter), and DSP (dual substituent parameter) methods, as well as single and multiple regression analysis. From the result of regression analysis, the effect of substituent on the (13)C NMR chemical shifts was explained. Copyright © 2015 Elsevier B.V. All rights reserved.

Synthesis, reactivity and application studies for different biolubricants

PubMed Central

2014-01-01

Vegetable oils have different unique properties owing to their unique chemical structure. Vegetable oils have a greater ability to lubricate and have higher viscosity indices. Therefore, they are being more closely examined as base oil for biolubricants and functional fluids. In spite of their many advantages, vegetable oils suffer from two major drawbacks of inadequate oxidative stability and poor low-temperature properties, which hinder their utilization as biolubricant base oils. Transforming alkene groups in fatty acids to other stable functional groups could improve the oxidative stability, whereas reducing structural uniformity of the oil by attaching alkyl side chains could improve the low-temperature performance. In that light, the epoxidation of unsaturated fatty acids is very interesting as it can provide diverse side chains arising from the mono- or di-epoxidation of the unsaturated fatty acid. Oxirane ring opening by an acid-catalyzed reaction with a suitable reagent provides interesting polyfunctional compounds. PMID:24612780

Structural, vibrational, electronic investigations and quantum chemical studies of 2-amino-4-methoxybenzothiazole.

PubMed

Arjunan, V; Raj, Arushma; Santhanam, R; Marchewka, M K; Mohan, S

2013-02-01

Extensive vibrational investigations of 2-amino-4-methoxybenzothiazole have been carried out with FTIR and FT-Raman spectral techniques. The electronic structure of the molecule has been analysed by UV-Visible and NMR spectroscopies. The DFT studies were carried out with B3LYP and HF methods utilising 6-31G(d,p), 6-311++G(d,p) and cc-pVDZ basis sets to determine the structural, thermodynamical, vibrational, electronic characteristics of the compound and also to understand the electronic and steric influence of the methoxy amino groups on the skeletal frequencies. The mixing of the fundamental modes was determined with the help of total energy distribution (TED). The energies of the frontier molecular orbitals have also been determined. The kinetic and thermodynamic stability and chemical hardness of the molecule have been determined. Complete NBO analysis was also carried out to find out the intramolecular electronic interactions and their stabilisation energy. (1)H and (13)C NMR chemical shifts and the electronic transitions of the molecule are also discussed. Copyright © 2012 Elsevier B.V. All rights reserved.

Structural, vibrational, electronic investigations and quantum chemical studies of 2-amino-4-methoxybenzothiazole

NASA Astrophysics Data System (ADS)

Arjunan, V.; Raj, Arushma; Santhanam, R.; Marchewka, M. K.; Mohan, S.

2013-02-01

Extensive vibrational investigations of 2-amino-4-methoxybenzothiazole have been carried out with FTIR and FT-Raman spectral techniques. The electronic structure of the molecule has been analysed by UV-Visible and NMR spectroscopies. The DFT studies were carried out with B3LYP and HF methods utilising 6-31G(d,p), 6-311++G(d,p) and cc-pVDZ basis sets to determine the structural, thermodynamical, vibrational, electronic characteristics of the compound and also to understand the electronic and steric influence of the methoxy amino groups on the skeletal frequencies. The mixing of the fundamental modes was determined with the help of total energy distribution (TED). The energies of the frontier molecular orbitals have also been determined. The kinetic and thermodynamic stability and chemical hardness of the molecule have been determined. Complete NBO analysis was also carried out to find out the intramolecular electronic interactions and their stabilisation energy. 1H and 13C NMR chemical shifts and the electronic transitions of the molecule are also discussed.

Chemical-exchange-sensitive MRI of amide, amine and NOE at 9.4 T versus 15.2 T.

PubMed

Chung, Julius Juhyun; Choi, Wonmin; Jin, Tao; Lee, Jung Hee; Kim, Seong-Gi

2017-09-01

Chemical exchange (CE)-sensitive MRI benefits greatly from stronger magnetic fields; however, field effects on CE-sensitive imaging have not yet been studied well in vivo. We have compared CE-sensitive Z-spectra and maps obtained at the fields of 9.4 T and 15.2 T in phantoms and rats with off-resonance chemical-exchange-sensitive spin lock (CESL), which is similar to conventional chemical exchange saturation transfer. At higher fields, the background peak at water resonance has less spread and the exchange rate relative to chemical shift decreases, thus CESL intensity is dependent on B 0 . For the in vivo amide and nuclear Overhauser enhancement (NOE) composite resonances of rat brains, intensities were similar for both magnetic fields, but effective amide proton transfer and NOE values obtained with three-point quantification or a curve fitting method were larger at 15.2 T due to the reduced spread of attenuation at the direct water resonance. When using intermediate exchange-sensitive irradiation parameters, the amine proton signal was 65% higher at 15.2 T than at 9.4 T due to a reduced ratio of exchange rate to chemical shift. In summary, increasing magnetic field provides enhancements to CE-sensitive signals in the intermediate exchange regime and reduces contamination from background signals in the slow exchange regime. Consequently, ultrahigh magnetic field is advantageous for CE-sensitive MRI, especially for amine and hydroxyl protons. Copyright © 2017 John Wiley & Sons, Ltd.

Experimental and theoretical study of substituent effect on 13C NMR chemical shifts of 5-arylidene-2,4-thiazolidinediones

NASA Astrophysics Data System (ADS)

Rančić, Milica P.; Trišović, Nemanja P.; Milčić, Miloš K.; Ajaj, Ismail A.; Marinković, Aleksandar D.

2013-10-01

The electronic structure of 5-arylidene-2,4-thiazolidinediones has been studied by using experimental and theoretical methodology. The theoretical calculations of the investigated 5-arylidene-2,4-thiazolidinediones have been performed by the use of quantum chemical methods. The calculated 13C NMR chemical shifts and NBO atomic charges provide an insight into the influence of such a structure on the transmission of electronic substituent effects. Linear free energy relationships (LFERs) have been further applied to their 13C NMR chemical shifts. The correlation analyses for the substituent-induced chemical shifts (SCS) have been performed with σ using SSP (single substituent parameter), field (σF) and resonance (σR) parameters using DSP (dual substituent parameter), as well as the Yukawa-Tsuno model. The presented correlations account satisfactorily for the polar and resonance substituent effects operative at Cβ, and C7 carbons, while reverse substituent effect was found for Cα. The comparison of correlation results for the investigated molecules with those obtained for seven structurally related styrene series has indicated that specific cross-interaction of phenyl substituent and groups attached at Cβ carbon causes increased sensitivity of SCS Cβ to the resonance effect with increasing of electron-accepting capabilities of the group present at Cβ.

Substrate specificity of the violaxanthin de-epoxidase of the primitive green alga Mantoniella squamata (Prasinophyceae).

PubMed

Goss, Reimund

2003-09-01

The substrate specificity of the enzyme violaxanthin de-epoxidase (VDE) of the primitive green alga Mantoniella squamata (Prasinophyceae) was tested in in vitro enzyme assays employing the following xanthophyll mono-epoxides: antheraxanthin (Ax), diadinoxanthin (Ddx), lutein-epoxide (LE), cryptoxanthin-epoxide (CxE), 9- cis neoxanthin (cNx), all- trans neoxanthin (Nx), and xanthophyll di-epoxides: 9- cis violaxanthin (cVx), all- trans violaxanthin (Vx), cryptoxanthin-di-epoxide (CxDE). The data presented in this study show that the VDE of M. squamata not only exhibits a low affinity for the mono-epoxide Ax, as has been reported by R. Frommolt et al. (2001, Planta 213:446-456), but has a reduced substrate affinity for the mono-epoxides Ddx, LE, CxE, and Nx as well. On the other hand, xanthophylls with a second epoxy-group (Vx, CxDE) can be de-epoxidized with a higher efficiency. Such a preference for xanthophyll di-epoxides cannot be observed for the higher-plant VDE, where, in general, no marked differences in the pigment de-epoxidation rates between xanthophyll mono- and di-epoxides are visible. Despite this substantial difference between the VDEs of M. squamata and S. oleracea there are also features common to both enzymes. Neither VDE is able to convert xanthophylls with a 9- cis configuration in the acyclic polyene chain and both rely on substrates in the all- trans configuration. Both enzymes furthermore exhibit a dependence of enzyme activity on the polarity of the substrate. Highly polar (Nx) or non-polar (CxE) xanthophylls are de-epoxidized with greatly reduced rates in comparison to substrates with an intermediate polarity (Vx, Ax, LE, Ddx). This dependence on substrate polarity becomes more obvious when the higher-plant VDE is examined, as the substrate affinity of the VDE of M. squamata is more strongly influenced by the existence or absence of a second epoxy-group. In summary, the data presented in this study underline the fact that different VDEs

Signatures of rocky planet engulfment in HAT-P-4. Implications for chemical tagging studies

NASA Astrophysics Data System (ADS)

Saffe, C.; Jofré, E.; Martioli, E.; Flores, M.; Petrucci, R.; Jaque Arancibia, M.

2017-07-01

Aims: We aim to explore the possible chemical signature of planet formation in the binary system HAT-P-4 by studying the trends of abundance vs. condensation temperature Tc. The star HAT-P-4 hosts a planet detected by transits, while its stellar companion does not have any detected planet. We also study the lithium content, which might shed light on the problem of Li depletion in exoplanet host stars. Methods: We derived for the first time both stellar parameters and high-precision chemical abundances by applying a line-by-line full differential approach. The stellar parameters were determined by imposing ionization and excitation equilibrium of Fe lines, with an updated version of the FUNDPAR program, together with ATLAS9 model atmospheres and the MOOG code. We derived detailed abundances of different species with equivalent widths and spectral synthesis with the MOOG program. Results: The exoplanet host star HAT-P-4 is found to be 0.1 dex more metal rich than its companion, which is one of the highest differences in metallicity observed in similar systems. This could have important implications for chemical tagging studies. We rule out a possible peculiar composition for each star, such as is the case for λ Boötis and δ Scuti, and neither is this binary a blue straggler. The star HAT-P-4 is enhanced in refractory elements relative to volatile when compared to its stellar companion. Notably, the Li abundance in HAT-P-4 is greater than that of its companion by 0.3 dex, which is contrary to the model that explains the Li depletion by the presence of planets. We propose a scenario where at the time of planet formation, the star HAT-P-4 locked the inner refractory material in planetesimals and rocky planets, and formed the outer gas giant planet at a greater distance. The refractories were then accreted onto the star, possibly as a result of the migration of the giant planet. This explains the higher metallicity, the higher Li content, and the negative Tc trend we

Microstructure and mechanical properties of V–4Ti–4Cr alloy as a function of the chemical heat treatment regimes

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

Potapenko, M. M., E-mail: mmp@bochvar.ru; Chernov, V. M.; Drobyshev, V. A.

2015-12-15

The regularities of the formation of a heterophase structure and mechanical properties of V–4Ti–4Cr alloy as a function of thermomechanical and chemical heat treatments are studied. The regimes of thermomechanical treatment which provide the formation of a heterophase structure with a homogeneous volume distribution of oxycarbonitride nanoparticles with a size of about 10 nm and an increase in the volume content and thermal stability of this phase and which provide an increase in the temperature of alloy recrystallization are developed. The formation of the heterophase structure results in a substantial (up to 70%) increase in the short-term high-temperature strength ofmore » the alloy at T = 800°C. The increase in the strength is achieved while keeping a rather high level of plasticity.« less

Reprint of "CON4EI: Bovine Corneal Opacity and Permeability (BCOP) test for hazard identification and labelling of eye irritating chemicals".

PubMed

Verstraelen, Sandra; Maglennon, Gareth; Hollanders, Karen; Boonen, Francis; Adriaens, Els; Alépée, Nathalie; Drzewiecka, Agnieszka; Gruszka, Katarzyna; Kandarova, Helena; Willoughby, Jamin A; Guest, Robert; Schofield, Jane; Van Rompay, An R

2018-06-01

Assessment of ocular irritation potential is an international regulatory requirement in the safety evaluation of industrial and consumer products. None in vitro ocular irritation assays are capable of fully categorizing chemicals as stand-alone. Therefore, the CEFIC-LRI-AIMT6-VITO CON4EI consortium assessed the reliability of eight in vitro test methods and computational models as well as established a tiered-testing strategy. One of the selected assays was Bovine Corneal Opacity and Permeability (BCOP). In this project, the same corneas were used for measurement of opacity using the OP-KIT, the Laser Light-Based Opacitometer (LLBO) and for histopathological analysis. The results show that the accuracy of the BCOP OP-KIT in identifying Cat 1 chemicals was 73.8% while the accuracy was 86.3% for No Cat chemicals. BCOP OP-KIT false negative results were often related to an in vivo classification driven by conjunctival effects only. For the BCOP LLBO, the accuracy in identifying Cat 1 chemicals was 74.4% versus 88.8% for No Cat chemicals. The BCOP LLBO seems very promising for the identification of No Cat liquids but less so for the identification of solids. Histopathology as an additional endpoint to the BCOP test method does not reduce the false negative rate substantially for in vivo Cat 1 chemicals. Copyright © 2017 Elsevier Ltd. All rights reserved.

Vibrational, electronic and quantum chemical studies of 1,2,4-benzenetricarboxylic-1,2-anhydride.

PubMed

Arjunan, V; Raj, Arushma; Subramanian, S; Mohan, S

2013-06-01

The FTIR and FT-Raman spectra of 1,2,4-benzenetricarboxylic-1,2-anhydride (BTCA) have been recorded in the range 4000-400 and 4000-100 cm(-1), respectively. The complete vibrational assignments and analysis of BTCA have been performed. More support on the experimental findings was added from the quantum chemical studies performed with DFT (B3LYP, MP2, B3PW91) method using 6-311++G(**), 6-31G(**) and cc-pVTZ basis sets. The structural parameters, energies, thermodynamic parameters, vibrational frequencies and the NBO charges of BTCA were determined by the DFT method. The (1)H and (13)C isotropic chemical shifts (δ ppm) of BTCA with respect to TMS were also calculated using the gauge independent atomic orbital (GIAO) method and compared with the experimental data. The delocalization energies of different types of interactions were determined. Copyright © 2013 Elsevier B.V. All rights reserved.

Sequential Application of Ligand and Structure Based Modeling Approaches to Index Chemicals for Their hH4R Antagonism

PubMed Central

Basile, Livia; Milardi, Danilo; Zeidan, Mouhammed; Raiyn, Jamal; Guccione, Salvatore; Rayan, Anwar

2014-01-01

The human histamine H4 receptor (hH4R), a member of the G-protein coupled receptors (GPCR) family, is an increasingly attractive drug target. It plays a key role in many cell pathways and many hH4R ligands are studied for the treatment of several inflammatory, allergic and autoimmune disorders, as well as for analgesic activity. Due to the challenging difficulties in the experimental elucidation of hH4R structure, virtual screening campaigns are normally run on homology based models. However, a wealth of information about the chemical properties of GPCR ligands has also accumulated over the last few years and an appropriate combination of these ligand-based knowledge with structure-based molecular modeling studies emerges as a promising strategy for computer-assisted drug design. Here, two chemoinformatics techniques, the Intelligent Learning Engine (ILE) and Iterative Stochastic Elimination (ISE) approach, were used to index chemicals for their hH4R bioactivity. An application of the prediction model on external test set composed of more than 160 hH4R antagonists picked from the chEMBL database gave enrichment factor of 16.4. A virtual high throughput screening on ZINC database was carried out, picking ∼4000 chemicals highly indexed as H4R antagonists' candidates. Next, a series of 3D models of hH4R were generated by molecular modeling and molecular dynamics simulations performed in fully atomistic lipid membranes. The efficacy of the hH4R 3D models in discrimination between actives and non-actives were checked and the 3D model with the best performance was chosen for further docking studies performed on the focused library. The output of these docking studies was a consensus library of 11 highly active scored drug candidates. Our findings suggest that a sequential combination of ligand-based chemoinformatics approaches with structure-based ones has the potential to improve the success rate in discovering new biologically active GPCR drugs and increase the

Sequential application of ligand and structure based modeling approaches to index chemicals for their hH4R antagonism.

PubMed

Pappalardo, Matteo; Shachaf, Nir; Basile, Livia; Milardi, Danilo; Zeidan, Mouhammed; Raiyn, Jamal; Guccione, Salvatore; Rayan, Anwar

2014-01-01

The human histamine H4 receptor (hH4R), a member of the G-protein coupled receptors (GPCR) family, is an increasingly attractive drug target. It plays a key role in many cell pathways and many hH4R ligands are studied for the treatment of several inflammatory, allergic and autoimmune disorders, as well as for analgesic activity. Due to the challenging difficulties in the experimental elucidation of hH4R structure, virtual screening campaigns are normally run on homology based models. However, a wealth of information about the chemical properties of GPCR ligands has also accumulated over the last few years and an appropriate combination of these ligand-based knowledge with structure-based molecular modeling studies emerges as a promising strategy for computer-assisted drug design. Here, two chemoinformatics techniques, the Intelligent Learning Engine (ILE) and Iterative Stochastic Elimination (ISE) approach, were used to index chemicals for their hH4R bioactivity. An application of the prediction model on external test set composed of more than 160 hH4R antagonists picked from the chEMBL database gave enrichment factor of 16.4. A virtual high throughput screening on ZINC database was carried out, picking ∼ 4000 chemicals highly indexed as H4R antagonists' candidates. Next, a series of 3D models of hH4R were generated by molecular modeling and molecular dynamics simulations performed in fully atomistic lipid membranes. The efficacy of the hH4R 3D models in discrimination between actives and non-actives were checked and the 3D model with the best performance was chosen for further docking studies performed on the focused library. The output of these docking studies was a consensus library of 11 highly active scored drug candidates. Our findings suggest that a sequential combination of ligand-based chemoinformatics approaches with structure-based ones has the potential to improve the success rate in discovering new biologically active GPCR drugs and increase the

15 CFR 710.4 - Overview of scheduled chemicals and examples of affected industries.

Code of Federal Regulations, 2012 CFR

2012-01-01

... WEAPONS CONVENTION REGULATIONS GENERAL INFORMATION AND OVERVIEW OF THE CHEMICAL WEAPONS CONVENTION... Schedule 2 chemicals may be useful in the production of chemical weapons, they also have legitimate uses in... may be useful in the production of chemical weapons, they also have legitimate uses in areas such as...

EFFECTS OF USING THE CB05 VS SAPRC 99 VS CB4 CHEMICAL MECHANISMS ON MODEL PREDICTIONS

EPA Science Inventory

In this study, we examine differences in predictions of ozone, other oxidants, and ozone precursors for 3 chemical mechanisms: the CB4, CB05 and SAPRC99 mechanism (CMAQ/Models3 version). We present results for current conditions and differences among the mechanisms with emission...

Computation provides chemical insight into the diverse hydride NMR chemical shifts of [Ru(NHC)4(L)H]0/+ species (NHC = N-heterocyclic carbene; L = vacant, H2, N2, CO, MeCN, O2, P4, SO2, H-, F- and Cl-) and their [Ru(R2PCH2CH2PR2)2(L)H]+ congeners.

PubMed

Häller, L Jonas L; Mas-Marzá, Elena; Cybulski, Mateusz K; Sanguramath, Rajashekharayya A; Macgregor, Stuart A; Mahon, Mary F; Raynaud, Christophe; Russell, Christopher A; Whittlesey, Michael K

2017-02-28

Relativistic density functional theory calculations, both with and without the effects of spin-orbit coupling, have been employed to model hydride NMR chemical shifts for a series of [Ru(NHC) 4 (L)H] 0/+ species (NHC = N-heterocyclic carbene; L = vacant, H 2 , N 2 , CO, MeCN, O 2 , P 4 , SO 2 , H - , F - and Cl - ), as well as selected phosphine analogues [Ru(R 2 PCH 2 CH 2 PR 2 ) 2 (L)H] + (R = i Pr, Cy; L = vacant, O 2 ). Inclusion of spin-orbit coupling provides good agreement with the experimental data. For the NHC systems large variations in hydride chemical shift are shown to arise from the paramagnetic term, with high net shielding (L = vacant, Cl - , F - ) being reinforced by the contribution from spin-orbit coupling. Natural chemical shift analysis highlights the major orbital contributions to the paramagnetic term and rationalizes trends via changes in the energies of the occupied Ru d π orbitals and the unoccupied σ* Ru-H orbital. In [Ru(NHC) 4 (η 2 -O 2 )H] + a δ-interaction with the O 2 ligand results in a low-lying LUMO of d π character. As a result this orbital can no longer contribute to the paramagnetic shielding, but instead provides additional deshielding via overlap with the remaining (occupied) d π orbital under the L z angular momentum operator. These two effects account for the unusual hydride chemical shift of +4.8 ppm observed experimentally for this species. Calculations reproduce hydride chemical shift data observed for [Ru( i Pr 2 PCH 2 CH 2 P i Pr 2 ) 2 (η 2 -O 2 )H] + (δ = -6.2 ppm) and [Ru(R 2 PCH 2 CH 2 PR 2 ) 2 H] + (ca. -32 ppm, R = i Pr, Cy). For the latter, the presence of a weak agostic interaction trans to the hydride ligand is significant, as in its absence (R = Me) calculations predict a chemical shift of -41 ppm, similar to the [Ru(NHC) 4 H] + analogues. Depending on the strength of the agostic interaction a variation of up to 18 ppm in hydride chemical shift is possible and this factor (that is not necessarily

Sharp chemical interface in epitaxial Fe{sub 3}O{sub 4} thin films

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

Gálvez, S.; Rubio-Zuazo, J., E-mail: rubio@esrf.fr; Salas-Colera, E.

Chemically sharp interface was obtained on single phase single oriented Fe{sub 3}O{sub 4} (001) thin film (7 nm) grown on NiO (001) substrate using oxygen assisted molecular beam epitaxy. Refinement of the atomic structure, stoichiometry, and oxygen vacancies were determined by soft and hard x-ray photoelectron spectroscopy, low energy electron diffraction and synchrotron based X-ray reflectivity, and X-ray diffraction. Our results demonstrate an epitaxial growth of the magnetite layer, perfect iron stoichiometry, absence of oxygen vacancies, and the existence of an intermixing free interface. Consistent magnetic and electrical characterizations are also shown.

Lithium-ions diffusion kinetic in LiFePO4/carbon nanoparticles synthesized by microwave plasma chemical vapor deposition for lithium-ion batteries

NASA Astrophysics Data System (ADS)

Gao, Chao; Zhou, Jian; Liu, Guizhen; Wang, Lin

2018-03-01

Olivine structure LiFePO4/carbon nanoparticles are synthesized successfully using a microwave plasma chemical vapor deposition (MPCVD) method. Microwave is an effective method to synthesize nanomaterials, the LiFePO4/carbon nanoparticles with high crystallinity can shorten diffusion routes for ionic transfer and electron tunneling. Meanwhile, a high quality, complete and homogenous carbon layer with appropriate thickness coating on the surface of LiFePO4 particles during in situ chemical vapor deposition process, which can ensure that electrons are able to transfer fast enough from all sides. Electrochemical impedance spectroscopy (EIS) is carried out to collect information about the kinetic behavior of lithium diffusion in LiFePO4/carbon nanoparticles during the charging and discharging processes. The chemical diffusion coefficients of lithium ions, DLi, are calculated in the range of 10-15-10-9 cm2s-1. Nanoscale LiFePO4/carbon particles show the longer regions of the faster solid-solution diffusion, and corresponding to the narrower region of the slower two-phase diffusion during the insertion/exaction of lithium ions. The CV and galvanostatic charge-discharge measurements show that the LiFePO4/carbon nanoparticles perform an excellent electrochemical performance, especially the high rate capacity and cycle life.

Diversity of Chemical Bonding and Oxidation States in MS 4 Molecules of Group 8 Elements

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

Huang, Wei; Jiang, Ning; Schwarz, W. H. Eugen

The geometric and electronic ground-state structures of six MS 4 molecules (M = group-8 metals Fe, Ru, Os, Hs, Sm, and Pu) have been studied by using quantum-chemical density-functional and correlated wave-function approaches. The MS 4 species are compared to analogous MO 4 species recently investi-gated (Inorg. Chem. 2016, 55: 4616). Metal oxidation state (MOS) of high value VIII appears in low- spin singlet Td geometric species (Os,Hs)S 4 and (Ru,Os,Hs)O 4, whereas low MOS=II appears in high- spin septet D 2d species Fe(S 2) 2 and (slightly excited) metastable Fe(O 2) 2. The ground states of all other moleculesmore » have intermediate MOS values, containing S 2-, S 2 2-, S2 1- (and resp. O 2--, O 1-, O 2 2-, O 2 1-) ligands, bonded by ionic, covalent and correlative contributions.« less

Chemical and Electrochemical Asymmetric Dihydroxylation of Olefins in I(2)-K(2)CO(3)-K(2)OsO(2)(OH)(4) and I(2)-K(3)PO(4)/K(2)HPO(4)-K(2)OsO(2)(OH)(4) Systems with Sharpless' Ligand.

PubMed

Torii, Sigeru; Liu, Ping; Bhuvaneswari, Narayanaswamy; Amatore, Christian; Jutand, Anny

1996-05-03

Iodine-assisted chemical and electrochemical asymmetric dihydroxylation of various olefins in I(2)-K(2)CO(3)-K(2)OsO(2)(OH)(4) and I(2)-K(3)PO(4)/K(2)HPO(4)-K(2)OsO(2)(OH)(4) systems with Sharpless' ligand provided the optically active glycols in excellent isolated yields and high enantiomeric excesses. Iodine (I(2)) was used stoichiometrically for the chemical dihydroxylation, and good results were obtained with nonconjugated olefins in contrast to the case of potassium ferricyanide as a co-oxidant. The potentiality of I(2) as a co-oxidant under stoichiometric conditions has been proven to be effective as an oxidizing mediator in electrolysis systems. Iodine-assisted asymmetric electro-dihydroxylation of olefins in either a t-BuOH/H(2)O(1/1)-K(2)CO(3)/(DHQD)(2)PHAL-(Pt) or t-BuOH/H(2)O(1/1)-K(3)PO(4)/K(2)HPO(4)/(DHQD)(2)PHAL-(Pt) system in the presence of potassium osmate in an undivided cell was investigated in detail. Irrespective of the substitution pattern, all the olefins afforded the diols in high yields and excellent enantiomeric excesses. A plausible mechanism is discussed on the basis of cyclic voltammograms as well as experimental observations.

THE USE OF CHEMICALS AS FUNGICIDES, BACTERICIDES AND NEMATOCIDES. AGRICULTURAL CHEMICALS TECHNOLOGY, NUMBER 4.

ERIC Educational Resources Information Center

Ohio State Univ., Columbus. Center for Vocational and Technical Education.

THE PURPOSE OF THIS GUIDE IS TO ASSIST TEACHERS IN PREPARING POST-SECONDARY EDUCATION STUDENTS FOR AGRICULTURAL CHEMICAL OCCUPATIONS. ONE OF A SERIES FOR THESE OCCUPATIONS, THIS MODULE WAS DEVELOPED BY A NATIONAL TASK FORCE ON THE BASIS OF DATA FROM STATE STUDIES. SECTIONS ARE (1) PLANT DISEASE AND NEMATODE PREVENTION, CONTROL, OR ERADICATION WITH…

Geochemistry of chemical weapon breakdown products on the seafloor: 1,4-thioxane in seawater.

PubMed

Zhang, Xin; Hester, Keith C; Mancillas, Oscar; Peltzer, Edward T; Walz, Peter M; Brewer, Peter G

2009-02-01

The long-term fate of chemical weapon debris disposed of in the ocean some 50 years ago, now sinking into marine sediments and leaking into the ocean environment, is poorly known. Direct evidence exists showing chemical weapon agents actively being released on the sea floor with detrimental effects including harm to marine life. Thus there is strong interest in determining the fate and lifetime of these materials, their decomposition products, and the affected zones around these sites. Here we study the geochemical properties of a mustard gas breakdown product, 1,4-thioxane (TO), using Raman spectroscopy. We show that TO forms a hydrate with a help-gas (a second guest added to stabilize the hydrate), such as methane or hydrogen sulfide, with the hydrate stability regime some 10 degrees C above pure methane hydrate. The temperature, pressure, and reducing conditions required for hydrate formation commonly occur at known disposal sites. The TO solubility was measured in seawater and found to vary from 0.65 to 0.63 mol/kg water between 4.5 and 25.0 degrees C. Similar to other hydrate systems, the TO solubility decreased in the presence of hydrate. A low solubility in water coupled with its ability to form a hydrate within marine sediments can greatly decrease molecular mobility and increase its lifetime. These results demonstrate how unanticipated reactions with marine sediments can occur, and how little is known of the processes controlling the environmental science of these materials.

CYTOKINE PROFILING FOR CHEMICAL RESPIRATORY SENSITIZERS

EPA Science Inventory

CYTOKINE PROFILING FOR CHEMICAL RESPIRATORY SENSITIZERS. LM Plitnick1, SE Loveless2, GS Ladics2, MP Holsapple3, MJ Selgrade4, DM Sailstad4 & RJ Smialowicz4. 1UNC, Chapel Hill, NC; 2DuPont Co., Haskell Laboratory, Newark, DE; 3Dow Chemical, Midland, MI & 4USEPA, NHEERL, RTP, NC.

15 CFR 710.4 - Overview of scheduled chemicals and examples of affected industries.

Code of Federal Regulations, 2010 CFR

2010-01-01

... Commerce and Foreign Trade (Continued) BUREAU OF INDUSTRY AND SECURITY, DEPARTMENT OF COMMERCE CHEMICAL WEAPONS CONVENTION REGULATIONS GENERAL INFORMATION AND OVERVIEW OF THE CHEMICAL WEAPONS CONVENTION... 15 Commerce and Foreign Trade 2 2010-01-01 2010-01-01 false Overview of scheduled chemicals and...

Degradation of 2,4-dinitrophenol using a combination of hydrodynamic cavitation, chemical and advanced oxidation processes.

PubMed

Bagal, Manisha V; Gogate, Parag R

2013-09-01

In the present work, degradation of 2,4-dinitrophenol (DNP), a persistent organic contaminant with high toxicity and very low biodegradability has been investigated using combination of hydrodynamic cavitation (HC) and chemical/advanced oxidation. The cavitating conditions have been generated using orifice plate as a cavitating device. Initially, the optimization of basic operating parameters have been done by performing experiments over varying inlet pressure (over the range of 3-6 bar), temperature (30 °C, 35 °C and 40 °C) and solution pH (over the range of 3-11). Subsequently, combined treatment strategies have been investigated for process intensification of the degradation process. The effect of HC combined with chemical oxidation processes such as hydrogen peroxide (HC/H2O2), ferrous activated persulfate (HC/Na2S2O8/FeSO4) and HC coupled with advanced oxidation processes such as conventional Fenton (HC/FeSO4/H2O2), advanced Fenton (HC/Fe/H2O2) and Fenton-like process (HC/CuO/H2O2) on the extent of degradation of DNP have also been investigated at optimized conditions of pH 4, temperature of 35 °C and inlet pressure of 4 bar. Kinetic study revealed that degradation of DNP fitted first order kinetics for all the approaches under investigation. Complete degradation with maximum rate of DNP degradation has been observed for the combined HC/Fenton process. The energy consumption analysis for hydrodynamic cavitation based process has been done on the basis of cavitational yield. Degradation intermediates have also been identified and quantified in the current work. The synergistic index calculated for all the combined processes indicates HC/Fenton process is more feasible than the combination of HC with other Fenton like processes. Copyright © 2013 Elsevier B.V. All rights reserved.

Quantum-Chemical ab initio Calculations on the Three Isomers of Diborabenzene (C4H4B2)

NASA Astrophysics Data System (ADS)

Singh, Jaswinder; Wang, Yuekui; Raabe, Gerhard

2010-01-01

Quantum-chemical ab initio calculations up to the ZPE+CCSD(T)/aug-cc-pVTZ//MP2/6- 311++G** level were performed on three possible structural isomers of diborabenzene (C4H4B2). All three molecules were found to be local minima on the C4H4B2 energy surface and to have closed shell singlet ground states. While the ground states of the 1,3- and 1,4-isomer are planar and of C2v and D2h symmetry, respectively, 1,2-diborabenzene is non-planar with a C2 axis passing through the center of the BB bond and the middle of the opposite carbon-carbon bond as the only symmetry element. The energetically most favourable 1,3-diborabenzene was found to be about 19 and 36 kcal/mol lower in energy than the 1,2- and the 1,4-isomer. Planar 1,3- and 1,4-diborabenzene have three doubly occupied π orbitals while non-planar 1,2-diborabenzene has also three doubly occupied orbitals which can be derived from the π orbitals of its 3.7 kcal/mol energetically less favourable planar form ("π-like" orbitals). The lowest unoccupied orbitals of all three isomers have σ symmetry with large coefficients at the two boron atoms. These orbitals are lower in energy than the lowest unoccupied molecular orbitals (LUMOs) of e. g. benzene and pyridine and might cause pronounced acceptor properties which could be one of the reasons for the elusiveness of the title compounds. The results of bond separation reactions show that cyclic conjugation stabilizes all three diborabenzenes relative to their isolated fragments. The most effective stabilization energy of about 24 kcal/mol was found for the energetically lowest 1,3-isomer. This value amounts to approximately one third of the experimental value for the bond separation energy of pyridine. In all cases the energetically lowest triplet states are significantly (16 - 24 kcal/mol) higher in energy than the singlet ground states. Also among the triplets the 1,3-isomer is the energetically most fabourable species.

Conformational analysis, spectroscopic, structure-activity relations and quantum chemical simulation studies of 4-(trifluoromethyl)benzylamine

NASA Astrophysics Data System (ADS)

Arjunan, V.; Devi, L.; Mohan, S.

2018-05-01

The FT-IR and FT-Raman spectra of 4-trifluoromethylbenzylamine (TFMBA) have been recorded in the range 4000-450 and 4000-100 cm-1 respectively. The conformational analysis of the compound has been carried out to attain stable geometry of the compound. The complete vibrational assignment and analysis of the fundamental modes of the compound are carried out using the experimental FTIR and FT-Raman data and quantum chemical studies. The experimental vibrational frequencies are compared with the wavenumbers obtained theoretically from the B3LYP gradient calculations employing the standard high level 6-311++G** and cc-pVTZ basis sets for the optimised geometry of the compound. The structural parameters, thermodynamic properties and vibrational frequencies of the normal modes obtained from the B3LYP methods are in good agreement with the experimental data. The 1H (400 MHz; CDCl3) and 13C (100 MHz; CDCl3) nuclear magnetic resonance (NMR) spectra were also recorded. The electronic properties, highest occupied molecular orbital and lowest unoccupied molecular orbital energies are measured by DFT approach. The charges of the atoms by natural bond orbital (NBO) analysis are determined by B3LYP/cc-pVTZ method. The structure-chemical reactivity relations of the compound are determined through chemical potential, global hardness, global softness, electronegativity, electrophilicity and local reactivity descriptors by conceptual DFT methods.

Young Investigator Proposal, Research Area 7.4 Reactive Chemical Systems: Multifunctional, Bimetallic Nanomaterials Prepared by Atomic Layer Electroless Deposition

DTIC Science & Technology

2017-09-30

Report: Young Investigator Proposal, Research Area 7.4 Reactive Chemical Systems: Multifunctional, Bimetallic Nanomaterials Prepared by Atomic Layer...ES) U.S. Army Research Office P.O. Box 12211 Research Triangle Park, NC 27709-2211 REPORT DOCUMENTATION PAGE 11. SPONSOR/MONITOR’S REPORT NUMBER...Number: W911NF-16-1-0438 Organization: University of Massachusetts - North Dartmouth Title: Young Investigator Proposal, Research Area 7.4 Reactive

Sodium 4-phenylbutyrate acts as a chemical chaperone on misfolded myocilin to rescue cells from endoplasmic reticulum stress and apoptosis.

PubMed

Yam, Gary Hin-Fai; Gaplovska-Kysela, Katarina; Zuber, Christian; Roth, Jürgen

2007-04-01

To evaluate the effect of chemical chaperones on the trafficking of secretion-incompetent primary open-angle glaucoma-associated mutant myocilin and the possibility to rescue cells coexpressing mutant and wild-type myocilin from endoplasmic reticulum (ER) stress and apoptosis. CHO-K1, HEK293 and human trabecular meshwork cells were transfected to express wild-type or mutant (C245Y, G364V, P370L, Y437H) myocilin-green fluorescent protein fusion protein and were treated or not with various chemical chaperones (glycerol, dimethylsulfoxide, or sodium 4-phenylbutyrate) for different time periods. The secretion, Triton X-100 solubility, and intracellular distribution of wild-type and mutant myocilin were analyzed by immunoprecipitation, Western blotting, and confocal double immunofluorescence. The effect of sodium 4-phenylbutyrate on ER stress proteins and apoptosis was examined in cells coexpressing mutant and wild-type myocilin. Treatment with sodium 4-phenylbutyrate, but not with glycerol or dimethylsulfoxide, reduced the amount of detergent-insoluble myocilin aggregates, diminished myocilin interaction with calreticulin, and restored the secretion of mutant myocilin. Heteromeric complexes formed by mutant and wild-type myocilin induced the ER stress-associated phosphorylated form of ER-localized eukaryotic initiation factor (eIF)-2alpha kinase and the active form of caspase 3, which resulted in an increased rate of apoptosis. Sodium 4-phenylbutyrate treatment of cells coexpressing mutant and wild-type myocilin relieved ER stress and significantly reduced the rate of apoptosis. These findings indicate that sodium 4-phenylbutyrate protects cells from the deleterious effects of ER-retained aggregated mutant myocilin. These data point to the possibility of a chemical chaperone treatment for myocilin-caused primary open-angle glaucoma.

A chemical genetic screen for mTOR pathway inhibitors based on 4E-BP-dependent nuclear accumulation of eIF4E.

PubMed

Livingstone, Mark; Larsson, Ola; Sukarieh, Rami; Pelletier, Jerry; Sonenberg, Nahum

2009-12-24

The signal transduction pathway wherein mTOR regulates cellular growth and proliferation is an active target for drug discovery. The search for new mTOR inhibitors has recently yielded a handful of promising compounds that hold therapeutic potential. This search has been limited by the lack of a high-throughput assay to monitor the phosphorylation of a direct rapamycin-sensitive mTOR substrate in cells. Here we describe a novel cell-based chemical genetic screen useful for efficiently monitoring mTOR signaling to 4E-BPs in response to stimuli. The screen is based on the nuclear accumulation of eIF4E, which occurs in a 4E-BP-dependent manner specifically upon inhibition of mTOR signaling. Using this assay in a small-scale screen, we have identified several compounds not previously known to inhibit mTOR signaling, demonstrating that this method can be adapted to larger screens. Copyright 2009 Elsevier Ltd. All rights reserved.

Synthesis, crystal structures, quantum chemical studies and corrosion inhibition potentials of 4-(((4-ethylphenyl)imino)methyl)phenol and (E)-4-((naphthalen-2-ylimino) methyl) phenol Schiff bases

NASA Astrophysics Data System (ADS)

Elemike, Elias E.; Nwankwo, Henry U.; Onwudiwe, Damian C.; Hosten, Eric C.

2017-11-01

Two Schiff base ligands, 4-(((4-ethylphenyl)imino)methyl)phenol (4EMP) and (E)-4-((naphthalen-2-ylimino) methyl) phenol (4NMP) were synthesized by the reaction of 4-hydroxybenzaldehyde with 4-ethylaniline, 4EMP, or naphthalene-2-amine, 4NMP. The compounds were characterized using NMR (1H and 13C), Fourier transform infra-red (FTIR) and mass spectroscopic techniques. The proton NMR identified the OH peaks at 9.73 and 9.77 ppm for 4EMP and 4NMP respectively, while the 13C NMR showed the imine carbons at 172.57 ppm for 4EMP and at 160.89 ppm for 4NMP. The FTIR spectra showed characteristic peaks at 1605 cm-1 (4EMP) and 1600 cm-1 (4NMP) typical of the azomethine group, and the mass spectra results gave molecular ion peaks of 226.12 and 248.10 respectively. The structures of the compounds were further established by single crystal X-ray analysis. The corrosion inhibition potential of the compounds were studied on mild steel surface in a 1 M hydrochloric acid (HCl) solution, and was analysed using potentiodynamic polarization (PDP) and electrochemical impedance spectroscopy (EIS). The results of the electrochemical methods showed that the studied molecules imparted high resistance in allowing flow of electrons across the metal-electrolyte platform and behaved as mixed type inhibitors with 4EMP showing better inhibition properties than 4NMP. Scanning electron microscopy (SEM) showed the formation of film on the mild steel surface. Quantum chemical calculations achieved by density functional theory (DFT) was further applied to explain the adsorption as well as inhibition abilities of the molecules on the mild steel surface. Thermodynamics studies showed that the two compounds obeyed the Langmuir isotherm with 4EMP conforming to chemisorption mechanism while 4NMP involved competitive physisorption and chemisorption mechanism.

The H4IIE cell bioassay as an indicator of dioxin-like chemicals in wildlife and the environment

USGS Publications Warehouse

White, J.J.; Schmitt, C.J.; Tillitt, D. E.

2004-01-01

The H4IIE cell bioassay has proven utility as a screening tool for planar halogenated hydrocarbons (PHHs) and structurally similar chemicals accumulated in organisms from the wild. This bioassay has additional applications in hazard assessment of PHH exposed populations. In this review, the toxicological principles, current protocols, performance criteria, and field applications for the assay are described. The H4IIE cell bioassay has several advantages over the analytical measurement of PHHs in environmental samples, but conclusions from studies can be strengthened when both bioassay and analytical chemistry data are presented together. Often, the bioassay results concur with biological effects in organisms and support direct measures of PHHs. For biomonitoring purposes and prioritization of PHH-contaminated environments, the H4IIE bioassay may be faster and less expensive than analytical measurements. The H4IIE cell bioassay can be used in combination with other biomarkers such as in vivo measurements of CYP1A1 induction to help pinpoint the sources and identities of dioxin-like chemicals. The number of studies that measure H4IIE-derived TCDD-EQs continues to increase, resulting in subtle improvements over time. Further experiments are required to determine if TCDD-EQs derived from mammalian cells are adequate predictors of toxicity to non-mammalian species. The H4IIE cell bioassay has been used in over 300 published studies, and its combination of speed, simplicity, and ability to integrate the effects of complex containment mixtures makes it a valuable addition to hazard assessment and biomonitoring studies.

Impact of Chemical Analogs of 4-Hydroxybenzoic Acid on Coenzyme Q Biosynthesis: From Inhibition to Bypass of Coenzyme Q Deficiency

PubMed Central

Pierrel, Fabien

2017-01-01

Coenzyme Q is a lipid that participates to important physiological functions. Coenzyme Q is synthesized in multiple steps from the precursor 4-hydroxybenzoic acid. Mutations in enzymes that participate to coenzyme Q biosynthesis result in primary coenzyme Q deficiency, a type of mitochondrial disease. Coenzyme Q10 supplementation of patients is the classical treatment but it shows limited efficacy in some cases. The molecular understanding of the coenzyme Q biosynthetic pathway allowed the design of experiments to bypass deficient biosynthetic steps with analogs of 4-hydroxybenzoic acid. These molecules provide the defective chemical group and can reactivate endogenous coenzyme Q biosynthesis as demonstrated recently in yeast, mammalian cell cultures, and mouse models of primary coenzyme Q deficiency. This mini review presents how the chemical properties of various analogs of 4-hydroxybenzoic acid dictate the effect of the molecules on CoQ biosynthesis and how the reactivation of endogenous coenzyme Q biosynthesis may achieve better results than exogenous CoQ10 supplementation. PMID:28690551

Impact of Chemical Analogs of 4-Hydroxybenzoic Acid on Coenzyme Q Biosynthesis: From Inhibition to Bypass of Coenzyme Q Deficiency.

PubMed

Pierrel, Fabien

2017-01-01

Coenzyme Q is a lipid that participates to important physiological functions. Coenzyme Q is synthesized in multiple steps from the precursor 4-hydroxybenzoic acid. Mutations in enzymes that participate to coenzyme Q biosynthesis result in primary coenzyme Q deficiency, a type of mitochondrial disease. Coenzyme Q 10 supplementation of patients is the classical treatment but it shows limited efficacy in some cases. The molecular understanding of the coenzyme Q biosynthetic pathway allowed the design of experiments to bypass deficient biosynthetic steps with analogs of 4-hydroxybenzoic acid. These molecules provide the defective chemical group and can reactivate endogenous coenzyme Q biosynthesis as demonstrated recently in yeast, mammalian cell cultures, and mouse models of primary coenzyme Q deficiency. This mini review presents how the chemical properties of various analogs of 4-hydroxybenzoic acid dictate the effect of the molecules on CoQ biosynthesis and how the reactivation of endogenous coenzyme Q biosynthesis may achieve better results than exogenous CoQ 10 supplementation.

Conversion of KCl into KBH4 by Mechano-Chemical Reaction and its Catalytic Decomposition

NASA Astrophysics Data System (ADS)

Bilen, Murat; Gürü, Metin; Çakanyildirim, Çetin

2017-07-01

Production of KBH4, in the presence of KCl, B2O3 and MgH2 by means of a mechanical reaction and a dehydrogenation kinetic, constitute the main parts of this study. Operating time and reactant ratio are considered as two parameters for the mechanical reaction to obtain the maximum yield. The production process was carried out in a ball milling reactor, and the product residue was purified with ethylene diamine (EDA) and subsequently characterized by Fourier Transform Infrared Spectroscopy (FT-IR) and x-ray Diffraction (XRD) analyses. Optimum time for mechano-chemical treatment and reactant ratio (MgH2/KCl) were obtained as 1000 min and 1.0, respectively. Synthesized and commercial KBH4 were compared by hydrolysis tests in the presence of Co1-xNix/Al2O3 heterogeneous catalyst. Hydrogen generation rates, activation energy and order of the KBH4 decomposition reaction were obtained as 1578 {mL}_{{{{H}}2 }} \\min^{ - 1} {g}_{{catalyst}}^{ - 1}, 39.2 kJ mol-1 and zero order, respectively.

FORTRAN 4 computer program for calculation of thermodynamic and transport properties of complex chemical systems

NASA Technical Reports Server (NTRS)

Svehla, R. A.; Mcbride, B. J.

1973-01-01

A FORTRAN IV computer program for the calculation of the thermodynamic and transport properties of complex mixtures is described. The program has the capability of performing calculations such as:(1) chemical equilibrium for assigned thermodynamic states, (2) theoretical rocket performance for both equilibrium and frozen compositions during expansion, (3) incident and reflected shock properties, and (4) Chapman-Jouguet detonation properties. Condensed species, as well as gaseous species, are considered in the thermodynamic calculation; but only the gaseous species are considered in the transport calculations.

Chemical Reduction of Nd 1.85 Ce 0.15 CuO 4− δ Powders in Supercritical Sodium Ammonia Solutions

DOE PAGES

Dias, Yasmin; Wang, Hui; Zhou, Haiqing; ...

2015-01-01

Nd 1.85 Ce 0.15 CuO 4− δ powders are chemically reduced in supercritical sodium ammonia solutions from room temperature to 350°C. The crystallographic structure of the reduced powders is investigated from Rietveld refinement of X-ray powder diffraction. The atomic positions are maintained constant within experimental errors while temperature factors of all atoms increase significantly after the chemical treatments, especially of Nd/Ce atoms. The ammonothermally reduced Nd 1.85 Ce 0.15 CuO 4− δ powders show diamagnetic below 24 K which is contributed to the lower oxygen content and higher temperature factors of atoms in the treated compound. Themore » ammonothermal method paves a new way to reduce oxides in supercritical solutions near room temperature.« less

Characterization of Cu2ZnSnS4 thin films prepared by photo-chemical deposition

NASA Astrophysics Data System (ADS)

Moriya, Katsuhiko; Watabe, Jyunichi; Tanaka, Kunihiko; Uchiki, Hisao

2006-09-01

Cu2ZnSnS4 (CZTS) thin films were prepared by post-annealing films of metal sulfides of Cu2S, ZnS and SnS2 precursors deposited on soda-lime glass substrates by photo-chemical deposition (PCD) from aqueous solution containing CuSO4, ZnSO4, SnSO4 and Na2S2O3. In this study, sulfurization was employed to prepare high quality CZTS thin films. Deposited films of metal sulfides were annealed in a furnace in an atmosphere of N2 or N2+H2S(5%) at the temperature of 300°, 400° or 500 °C. The sulfured films showed X-ray diffraction peaks from (112), (220), and (312) planes of CZTS and the peaks became sharp by an increase in the sulfurization temperature. CZTS thin film annealed in atmosphere of N2 was S-poor. After annealing atmosphere was changed from N2 into N2+H2S(5%), the decrease of a composi- tional ratio of sulfur could be suppressed.

Policy Statement on a New Chemicals Category for Persistent, Bioaccumulative, and Toxic (PBT) Chemicals

EPA Pesticide Factsheets

On November 4, 1999, EPA issued its policy statement on a category for Persistent Bioaccumulative and Toxic (PBT) new chemicals. The statement provides guidance criteria for persistence, bioaccumulation, and toxicity for new chemicals.

Lanthanide ion (III) complexes of 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraaminophosphonate (DOTA-4AmP8−) for dual biosensing of pH with CEST (chemical exchange saturation transfer) and BIRDS (biosensor imaging of redundant deviation in shifts)

PubMed Central

Huang, Yuegao; Coman, Daniel; Ali, Meser M.; Hyder, Fahmeed

2014-01-01

Relaxivity based magnetic resonance of phosphonated ligands chelated with gadolinium (Gd3+) shows promise for pH imaging. However instead of monitoring the paramagnetic effect of lanthanide complexes on the relaxivity of water protons, biosensor (or molecular) imaging with magnetic resonance is also possible by detecting either the non-exchangeable or the exchangeable protons on the lanthanide complexes themselves. The non-exchangeable protons (e.g., –CHx, where 3≥x≥1) are detected using a three-dimensional chemical shift imaging method called Biosensor Imaging of Redundant Deviation in Shifts (BIRDS), whereas the exchangeable protons (e.g., –OH or –NHy, where 2≥y≥1) are measured with Chemical Exchange Saturation Transfer (CEST) contrast. Here we tested the feasibility of BIRDS and CEST for pH imaging of 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraaminophosphonate (DOTA-4AmP8−) chelated with thulium (Tm3+) and ytterbium (Yb3+). BIRDS and CEST experiments show that both complexes are responsive to pH and temperature changes. Higher pH and temperature sensitivities are obtained with BIRDS for either complex when using the chemical shift difference between two proton resonances vs. using the chemical shift of a single proton resonance, thereby eliminating the need to use water resonance as reference. While CEST contrast for both agents is linearly dependent on pH within a relatively large range (i.e., 6.3-7.9), much stronger CEST contrast is obtained with YbDOTA-4AmP5− than with TmDOTA-4AmP5−. In addition, we demonstrate the prospect of using BIRDS to calibrate CEST as new platform for quantitative pH imaging. PMID:24801742

Synthesis, spectral and chemical reactivity analysis of 2,4-dinitrophenyl hydrazone having pyrrole moiety

NASA Astrophysics Data System (ADS)

Rawat, Poonam; Singh, R. N.

2015-10-01

In this paper we present combined experimental and theoretical study on a newly synthesized ethyl 2-cyano-3-[5-(2,4-dinitrophenyl)-hydrazonomethyl)-1H-pyrrol-2-yl]-acrylate (ECDHPA). Quantum chemical calculations have been performed using HF/6-31G(d,p), B3LYP/6-31G(d,p) and B3LYP/6-31++G(d,p) levels. The results obtained from quantum chemical calculations matches well with the experimental finding. Molecular electrostatic potential (MEP) surface of N17sbnd H39⋯O42dbnd N37 zone show green color having moderate electrostatic potential indicating hydrogen bonding. For the interactions N17sbnd H34⋯O42 electron density and its Laplacian (∇2ρBCP) are in the range 0.051-0.119 a.u., indicating interaction follows the Koch and Popelier criteria. The observed Nsbnd H (νN17sbnd H34) stretch of sbnd CHdbnd Nsbnd NH sbnd part of molecule at 3262 cm-1 indicate the red shift and the involvement in hydrogen bonding. Natural bond orbital (NBO) investigation shows various intramolecular interactions within molecule. Electrophilic charge transfer (ECT) has been calculated to investigate the relative electrophilic or nucleophilic behavior of reactant molecules involved in chemical reaction. The first hyperpolarizability (β0) value of ECDHPA is calculated as 22.42 × 10-30 esu. The solvent-induced effects on the non-linear optical properties (NLO) were studied using self-consistent reaction field (SCRF) method and observed that the β0 value increases as solvent polarity increases. DFT based electronic descriptors analysis reveals that studied molecule is a strong electrophile and it would undergo to form various heterocyclic compounds.

Inactivation of the cloned potassium channel mouse Kv1.1 by the human Kv3.4 'ball' peptide and its chemical modification.

PubMed Central

Stephens, G J; Robertson, B

1995-01-01

1. This study used the whole-cell patch clamp technique to investigate the action of a 28-mer 'inactivation peptide' based on part of the N-terminal sequence of the human Kv3.4 K+ channel (hKv3.4 peptide) on the cloned mouse brain K+ channel mKv1.1 expressed in Chinese hamster ovary (CHO) cells, and compared this with the inactivation produced by Shaker B inactivation peptide (ShB peptide). 2. Inclusion of the hKv3.4 peptide in the patch electrode (320 microM) transformed non-inactivating mKv1.1 into a rapidly inactivating current. The voltage dependence of time constants of decay and steady-state inactivation induced by hKv3.4 peptide were characteristic of an 'A-type' K+ current. 3. The hKv3.4 peptide had no effect on the voltage dependence of activation of mKv1.1, with a mid-point of activation of -8 mV, and a slope factor of 15 mV. Steady-state inactivation curves had a mid-point of inactivation of -36 mV and a slope factor of -7 mV; the time constant of recovery from inactivation at -90 mV was 1.3 s. 4. The chemical modification reagents N-bromoacetamide (NBA, 100 microM) and chloramine-T (CL-T, 500 microM) had no effect on the fast inactivation of mKv1.1 induced by ShB peptide. In contrast, the inactivation caused by hKv3.4 peptide was removed by brief exposure to NBA and CL-T. 5. Chemical modification resulted in a hyperpolarizing shift of -8 mV (CL-T) and -11 mV (NBA) in the voltage dependence of activation of mKv1.1 in the presence of hKv3.4 peptide. 6. Chemical modification was critically dependent on the presence of a cysteine residue at position 6, and not position 24, of hKv3.4 peptide. 7. NBA and CL-T caused only a slight inhibition of unmodified mKv1.1 current with no significant effect on the voltage dependence of mKv1.1 activation, and also had no effect on channel deactivation at -90 mV. 8. Chemical modification experiments were consistent with a selective action on the hKv3.4 peptide itself, specifically at the cysteine residue at position 6

One‐Step Reforming of CO2 and CH4 into High‐Value Liquid Chemicals and Fuels at Room Temperature by Plasma‐Driven Catalysis

PubMed Central

Wang, Li; Yi, Yanhui; Wu, Chunfei; Guo, Hongchen

2017-01-01

Abstract The conversion of CO2 with CH4 into liquid fuels and chemicals in a single‐step catalytic process that bypasses the production of syngas remains a challenge. In this study, liquid fuels and chemicals (e.g., acetic acid, methanol, ethanol, and formaldehyde) were synthesized in a one‐step process from CO2 and CH4 at room temperature (30 °C) and atmospheric pressure for the first time by using a novel plasma reactor with a water electrode. The total selectivity to oxygenates was approximately 50–60 %, with acetic acid being the major component at 40.2 % selectivity, the highest value reported for acetic acid thus far. Interestingly, the direct plasma synthesis of acetic acid from CH4 and CO2 is an ideal reaction with 100 % atom economy, but it is almost impossible by thermal catalysis owing to the significant thermodynamic barrier. The combination of plasma and catalyst in this process shows great potential for manipulating the distribution of liquid chemical products in a given process. PMID:28842938

Odor and odorous chemical emissions from animal buildings: part 4-correlations between sensory and chemical measurements

USDA-ARS?s Scientific Manuscript database

This study supplemented the National Air Emissions Monitoring Study (NAEMS) with one year of comprehensive measurements of odor emission at five swine and four dairy buildings. The measurements included both standard human sensory measurements using dynamic forced-choice olfactometry and chemical an...

The chemical structure of the Class 0 protostellar envelope NGC 1333 IRAS 4A⋆⋆

NASA Astrophysics Data System (ADS)

Koumpia, E.; Semenov, D. A.; van der Tak, F. F. S.; Boogert, A. C. A.; Caux, E.

2017-07-01

Context. It is not well known what drives the chemistry of a protostellar envelope, in particular the role of the stellar mass and the protostellar outflows on the chemical enrichment of such environments. Aims: We study the chemical structure of the Class 0 protostellar envelope NGC 1333 IRAS 4A in order to (I) investigate the influence of the outflows on the chemistry; (II) constrain the age of our studied object; (III) compare it with a typical high-mass protostellar envelope. Methods: In our analysis we use JCMT line mapping (360-373 GHz) and HIFI pointed spectra (626.01-721.48 GHz). To study the influence of the outflow on the degree of deuteration, we compare JCMT maps of HCO+ and DCO+ with non-LTE (RADEX) models in a region that spatially covers the outflow activity of IRAS 4A. To study the envelope chemistry, we derive empirical molecular abundance profiles for the observed species using the Monte Carlo radiative transfer code (RATRAN) and adopting a 1D dust density/temperature profile from the literature. We use a combination of constant abundance profiles and abundance profiles that include jumps at two radii (T 100 K or T 30 K) to fit our observations. We compare our best-fit observed abundance profiles with the predictions from the time dependent gas grain chemical code (ALCHEMIC). Results: We detect CO, 13CO, C18O, CS, HCN, HCO+, N2H+, H2CO, CH3OH, H2O, H2S, DCO+, HDCO, D2CO, SO, SO2, SiO, HNC, CN, C2H and OCS. We divide the detected lines in three groups based on their line profiles: a) broad emission (FWHM = 4-11 km s-1), b) narrow emission (FWHM< 4 km s-1), and c) showing absorption features. The broad component is indicative of outflow activity, the narrow component arises from dynamically quiescent gas (I.e. envelope) and the absorption is a result of infall motions or the presence of foreground material. Our maps provide information about the spatial and velocity structure of many of the molecules mentioned above, including the deuterated species

X-ray diffraction, vibrational and quantum chemical investigations of 2-methyl-4-nitroanilinium trichloroacetate trichloroacetic acid

NASA Astrophysics Data System (ADS)

Arjunan, V.; Marchewka, Mariusz K.; Pietraszko, A.; Kalaivani, M.

2012-11-01

The structural investigations of the molecular complex of 2-methyl-4-nitroaniline with trichloroacetic acid, namely 2-methyl-4-nitroanilinium trichloroacetate trichloroacetic acid (C11H10Cl6N2O6) have been performed by means of single crystal and powder X-ray diffraction method. The complex was formed with accompanying proton transfer from trichloroacetic acid molecule to 2-methyl-4-nitroaniline. The studied crystal is built up of singly protonated 2-methyl-4-nitroanilinium cations, trichloroacetate anions and neutral trichloroacetic acid molecules. The crystals are monoclinic, space group P21/c, with a = 14.947 Å, b = 6.432 Å, c = 19.609 Å and Z = 4. The vibrational assignments and analysis of 2-methyl-4-nitroanilinium trichloroacetate trichloroacetic acid have also been performed by FTIR, FT-Raman and far-infrared spectral studies. More support on the experimental findings were added from the quantum chemical studies performed with DFT (B3LYP) method using 6-31G**, cc-pVDZ, 6-31G and 6-31++G basis sets. The structural parameters, energies, thermodynamic parameters and the NBO charges of 2M4NATCA were also determined by the DFT methods.

Countermeasures to Hazardous Chemicals,

DTIC Science & Technology

1989-04-01

Chemical Engineers (AIChE), 3. Hazardous Materials Advisery, Council (HMAC), (not the same as the Memphis/Shelby County HMAC), 4. American Petroleum...retired chemical engineers , will volunteer to avos t the I wcal communities in their pl. ining efforts. S1i !NSTITrTE OF HAZARDOUS MATERIALS MANAGEMENT The... chemicals may be considered to be a man-made wind. Such large gas volumes can be produced by blowcr equipment incorporating surplus jet engines . Such blowers

The key role of biogenic manganese oxides in enhanced removal of highly recalcitrant 1,2,4-triazole from bio-treated chemical industrial wastewater.

PubMed

Wu, Ruiqin; Wu, Haobo; Jiang, Xinbai; Shen, Jinyou; Faheem, Muhammad; Sun, Xiuyun; Li, Jiansheng; Han, Weiqing; Wang, Lianjun; Liu, Xiaodong

2017-04-01

The secondary effluent from biological treatment process in chemical industrial plant often contains refractory organic matter, which deserves to be further treated in order to meet the increasingly stringent environmental regulations. In this study, the key role of biogenic manganese oxides (BioMnOx) in enhanced removal of highly recalcitrant 1,2,4-triazole from bio-treated chemical industrial wastewater was investigated. BioMnOx production by acclimated manganese-oxidizing bacterium (MOB) consortium was confirmed through scanning electronic microscopy (SEM), X-ray photoelectron spectroscopy (XPS), and X-ray diffraction (XRD) analysis. Pseudomonas and Bacillus were found to be the most predominant species in acclimated MOB consortium. Mn 2+ could be oxidized optimally at neutral pH and initial Mn 2+ concentration below 33 mg L -1 . However, 1,2,4-triazole removal by BioMnOx produced occurred optimally at slightly acidic pH. High dosage of both Mn 2+ and 1,2,4-triazole resulted in decreased 1,2,4-triazole removal. In a biological aerated filter (BAF) coupled with manganese oxidation, 1,2,4-triazole and total organic carbon removal could be significantly enhanced compared to the control system without the participation of manganese oxidation, confirming the key role of BioMnOx in the removal of highly recalcitrant 1,2,4-triazole. This study demonstrated that the biosystem coupled with manganese oxidation had a potential for the removal of various recalcitrant contaminants from bio-treated chemical industrial wastewater.

Chemical Conversions of Biomass-Derived Platform Chemicals over Copper-Silica Nanocomposite Catalysts.

PubMed

Upare, Pravin P; Hwang, Young Kyu; Lee, Jong-Min; Hwang, Dong Won; Chang, Jong-San

2015-07-20

Biomass and biomass-derived carbohydrates have a high extent of functionality, unlike petroleum, which has limited functionality. In biorefinery applications, the development of methods to control the extent of functionality in final products intended for use as fuels and chemicals is a challenge. In the chemical industry, heterogeneous catalysis is an important tool for the defunctionalization of functionalized feedstocks and biomass-derived platform chemicals to produce value-added chemicals. Herein, we review the recent progress in this field, mainly of vapor phase chemical conversion of biomass-derived C4 -C6 carboxylic acids and esters using copper-silica nanocomposite catalysts. We also demonstrate that these nanocomposite catalysts very efficiently convert biomass-derived platform chemicals into cyclic compounds, such as lactones and hydrofurans, with high selectivities and yields. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

RMP Guidance for Chemical Distributors - Chapter 4: Offsite Consequence Analysis

EPA Pesticide Factsheets

How to perform the OCA for regulated substances, informing the government and the public about potential consequences of an accidental chemical release at your facility. Includes calculations for worst-case scenario, alternative scenarios, and endpoints.

Heteroepitaxial diamond growth on 4H-SiC using microwave plasma chemical vapor deposition.

PubMed

Moore, Eric; Jarrell, Joshua; Cao, Lei

2017-09-01

Deposition of heteroepitaxial diamond via microwave chemical vapor deposition has been performed on a 4H-SiC substrate using bias enhanced nucleation followed by a growth step. In future work, the diamond film will serve as a protective layer for an alpha particle sensor designed to function in an electrorefiner during pyroprocessing of spent fuel. The diamond deposition on the 4H-SiC substrate was carried out using a methane-hydrogen gas mixture with varying gas flow rates. The nucleation step was conducted for 30 minutes and provided sufficient nucleation sites to grow a diamond film on various locations on the substrate. The resulting diamond film was characterized using Raman spectroscopy exhibiting the strong Raman peak at 1332 cm -1 . Scanning electron microscopy was used to observe the surface morphology and the average grain size of the diamond film was observed to be on the order of ∼2-3 μm.

40 CFR 721.4468 - 1H-Imidazole, 2-ethyl-4,5-dihydro-4-methyl-.

Code of Federal Regulations, 2010 CFR

2010-07-01

... 40 Protection of Environment 30 2010-07-01 2010-07-01 false 1H-Imidazole, 2-ethyl-4,5-dihydro-4... Specific Chemical Substances § 721.4468 1H-Imidazole, 2-ethyl-4,5-dihydro-4-methyl-. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as 1H-imidazole...

Chemical Sensing in Process Analysis.

ERIC Educational Resources Information Center

Hirschfeld, T.; And Others

1984-01-01

Discusses: (1) rationale for chemical sensors in process analysis; (2) existing types of process chemical sensors; (3) sensor limitations, considering lessons of chemometrics; (4) trends in process control sensors; and (5) future prospects. (JN)

Chemical Synthesis of the 20 kDa Heme Protein Nitrophorin 4 by α-Ketoacid-Hydroxylamine (KAHA) Ligation.

PubMed

He, Chunmao; Kulkarni, Sameer S; Thuaud, Frédéric; Bode, Jeffrey W

2015-10-26

The chemical synthesis of the 184-residue ferric heme-binding protein nitrophorin 4 was accomplished by sequential couplings of five unprotected peptide segments using α-ketoacid-hydroxylamine (KAHA) ligation reactions. The fully assembled protein was folded to its native structure and coordinated to the ferric heme b cofactor. The synthetic holoprotein, despite four homoserine residues at the ligation sites, showed identical properties to the wild-type protein in nitric oxide binding and nitrite dismutase reactivity. This work establishes the KAHA ligation as a valuable and viable approach for the chemical synthesis of proteins up to 20 kDa and demonstrates that it is well-suited for the preparation of hydrophobic protein targets. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

40 CFR 704.175 - 4,4′-methylenebis(2-chloroaniline) (MBOCA).

Code of Federal Regulations, 2012 CFR

2012-07-01

...) TOXIC SUBSTANCES CONTROL ACT REPORTING AND RECORDKEEPING REQUIREMENTS Chemical-Specific Reporting and.... The chemical substance 4,4′-methylenebis(2-chloroaniline) (CAS No. 101-14-4) is subject to reporting... and packaging of MBOCA and a description of any personal protective equipment and/or engineering...

40 CFR 704.175 - 4,4′-methylenebis(2-chloroaniline) (MBOCA).

Code of Federal Regulations, 2011 CFR

2011-07-01

...) TOXIC SUBSTANCES CONTROL ACT REPORTING AND RECORDKEEPING REQUIREMENTS Chemical-Specific Reporting and.... The chemical substance 4,4′-methylenebis(2-chloroaniline) (CAS No. 101-14-4) is subject to reporting... and packaging of MBOCA and a description of any personal protective equipment and/or engineering...

CON4EI: EpiOcular™ Eye Irritation Test (EpiOcular™ EIT) for hazard identification and labelling of eye irritating chemicals.

PubMed

Kandarova, H; Letasiova, S; Adriaens, E; Guest, R; Willoughby, J A; Drzewiecka, A; Gruszka, K; Alépée, Nathalie; Verstraelen, Sandra; Van Rompay, An R

2018-06-01

Assessment of the acute eye irritation potential is part of the international regulatory requirements for testing of chemicals. The objective of the CON4EI project was to develop tiered testing strategies for eye irritation assessment. A set of 80 reference chemicals (38 liquids and 42 solids) was tested with eight different methods. Here, the results obtained with the EpiOcular™ Eye Irritation Test (EIT), adopted as OECD TG 492, are shown. The primary aim of this study was to evaluate of the performance of the test method to discriminate between chemicals not requiring classification for serious eye damage/eye irritancy (No Category) and chemicals requiring classification and labelling. In addition, the predictive capacity in terms of in vivo drivers of classification (i.e. corneal opacity, conjunctival redness and persistence at day 21) was investigated. EpiOcular™ EIT achieved a sensitivity of 97%, a specificity of 87% and accuracy of 95% and also confirmed its excellent reproducibility (100%) from the original validation. The assay was applicable to all chemical categories tested in this project and its performance was not limited to the particular driver of the classification. In addition to the existing prediction model for dichotomous categorization, a new prediction model for Cat 1 is suggested. Copyright © 2017. Published by Elsevier Ltd.

Spectroscopic (vibrational, NMR and UV-vis.) and quantum chemical investigations on 4-hexyloxy-3-methoxybenzaldehyde.

PubMed

Abbas, Ashgar; Gökce, Halil; Bahçeli, Semiha

2016-01-05

In this study, the 4-hexyloxy-3-methoxybenzaldehyde compound as one of the derivatives of vanillin which is a well known flavoring agent, C14H20O3, has been investigated by experimentally and extensively utilizing density functional theory (DFT) at the B3LYP/6-311++G(d,p) level. In this context, the optimized geometry, vibrational frequencies, (1)H and (13)C NMR chemical shifts, UV-vis. (in gas phase and in methanol solvent) spectra, HOMO-LUMO analysis, molecular electrostatic potential (MEP), thermodynamic parameters and atomic charges of 4-hexyloxy-3-methoxybenzaldehyde have been calculated. In addition, theoretically predicted IR, Raman and UV-vis. (in gas phase and in methanol solvent) spectra of the mentioned molecule have been constructed. The results calculated were compared with the experimental data. Copyright © 2015 Elsevier B.V. All rights reserved.

Soft chemical synthesis and electrochemical properties of calcium ferrite-type LixMn2O4

NASA Astrophysics Data System (ADS)

Mamiya, Mikito; Tokiwa, Kazuyasu; Akimoto, Junji

2016-04-01

Calcium ferrite (CaFe2O4)-type LixMn2O4 was prepared via high-pressure and soft chemical synthesis method. The framework structure of CaFe2O4-type NaMn2O4 was synthesized from the stoichiometric mixture of Na2CO3 and MnO2 annealed by 1273 K for 1 h under 4.5 GPa. Na/Li ion-exchange of the CaFe2O4-type NaMn2O4 was carried out by soaking molten LiNO3 at 633 K for 12 h. The electrochemical properties of the ion-exchanged CaFe2O4-type LixMn2O4 were measured. The initial discharge profile in the voltage range from 4.0 to 1.0 V showed 458 mAh g-1 of the discharge capacity with two plateaus near 3.7 V and 2.7 V (vs. Li/Li+). The discharge capacity was decreased with increasing the cycle number. After 30 cycles, the capacity was decreased to 375 mAh g-1. When the range was set between 4.8 and 3.0 V, the discharge capacity was 113 mAh g-1 in initial, and 111 mAh g-1 after 50th cycle. The reference CaFe2O4-type LiMn2O4 was prepared via one-step high-pressure synthesis and compared the electrochemical properties with the ion-exchanged sample. The initial discharge capacity of the one-step synthesized one was 108 mAh g-1 at 1.0 V (vs. Li/Li+), which was 73% lower than the value of the ion-exchanged one.

A chemically activated graphene-encapsulated LiFePO4 composite for high-performance lithium ion batteries.

PubMed

Ha, Jeonghyun; Park, Seung-Keun; Yu, Seung-Ho; Jin, Aihua; Jang, Byungchul; Bong, Sungyool; Kim, In; Sung, Yung-Eun; Piao, Yuanzhe

2013-09-21

A composite of modified graphene and LiFePO4 has been developed to improve the speed of charging-discharging and the cycling stability of lithium ion batteries using LiFePO4 as a cathode material. Chemically activated graphene (CA-graphene) has been successfully synthesized via activation by KOH. The as-prepared CA-graphene was mixed with LiFePO4 to prepare the composite. Microscopic observation and nitrogen sorption analysis have revealed the surface morphologies of CA-graphene and the CA-graphene/LiFePO4 composite. Electrochemical properties have also been investigated after assembling coin cells with the CA-graphene/LiFePO4 composite as a cathode active material. Interestingly, the CA-graphene/LiFePO4 composite has exhibited better electrochemical properties than the conventional graphene/LiFePO4 composite as well as bare LiFePO4, including exceptional speed of charging-discharging and excellent cycle stability. That is because the CA-graphene in the composite provides abundant porous channels for the diffusion of lithium ions. Moreover, it acts as a conducting network for easy charge transfer and as a divider, preventing the aggregation of LiFePO4 particles. Owing to these properties of CA-graphene, LiFePO4 could demonstrate enhanced and stably long-lasting electrochemical performance.

One-Step Reforming of CO2 and CH4 into High-Value Liquid Chemicals and Fuels at Room Temperature by Plasma-Driven Catalysis.

PubMed

Wang, Li; Yi, Yanhui; Wu, Chunfei; Guo, Hongchen; Tu, Xin

2017-10-23

The conversion of CO 2 with CH 4 into liquid fuels and chemicals in a single-step catalytic process that bypasses the production of syngas remains a challenge. In this study, liquid fuels and chemicals (e.g., acetic acid, methanol, ethanol, and formaldehyde) were synthesized in a one-step process from CO 2 and CH 4 at room temperature (30 °C) and atmospheric pressure for the first time by using a novel plasma reactor with a water electrode. The total selectivity to oxygenates was approximately 50-60 %, with acetic acid being the major component at 40.2 % selectivity, the highest value reported for acetic acid thus far. Interestingly, the direct plasma synthesis of acetic acid from CH 4 and CO 2 is an ideal reaction with 100 % atom economy, but it is almost impossible by thermal catalysis owing to the significant thermodynamic barrier. The combination of plasma and catalyst in this process shows great potential for manipulating the distribution of liquid chemical products in a given process. © 2017 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.

Bismuth as a versatile cation for luminescence in coordination polymers from BiX3/4,4'-bipy: understanding of photophysics by quantum chemical calculations and structural parallels to lanthanides.

PubMed

Sorg, Jens R; Wehner, Tobias; Matthes, Philipp R; Sure, Rebecca; Grimme, Stefan; Heine, Johanna; Müller-Buschbaum, Klaus

2018-05-16

Coordination polymers (CPs) with bismuth(iii) as a connectivity centre have been prepared from BiX3 (X = Cl-I) and 4,4'-bipyridine (bipy) in order to implement Bi-based luminescence. The products were obtained via different synthetic routes such as solution chemistry, melt syntheses or mechanochemical reactions. Five neutral and anionic 1D-CPs are presented that show a chemical parallel to trivalent lanthanides forming isostructural or closely related 1D-CPs, of which five additional compounds are described. Bi3+ proves to be a versatile cation for luminescence resulting from energy transfer processes between a metal and a ligand in the presented CPs. Quantum chemical calculations were carried out to investigate Bi3+-participation in the luminescence processes. The calculated results allow an assignment of the bright transitions composed of mainly metal-to-ligand-charge transfer (MLCT) character. These results show that Bi3+ can form strongly luminescent coordination compounds with N-donor ligands.

40 CFR 721.1050 - Benzenamine, 2,5-dibutoxy-4-(4-morpholinyl)-, sulfate.

Code of Federal Regulations, 2014 CFR

2014-07-01

...-morpholinyl)-, sulfate. 721.1050 Section 721.1050 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY... Specific Chemical Substances § 721.1050 Benzenamine, 2,5-dibutoxy-4-(4-morpholinyl)-, sulfate. (a) Chemical... benzenamine, 2,5-dibutoxy-4-(4-morpholinyl), sulfate (PMN P-90-1809; CAS number 130169-66-3) is subject to...

40 CFR 721.1050 - Benzenamine, 2,5-dibutoxy-4-(4-morpholinyl)-, sulfate.

Code of Federal Regulations, 2013 CFR

2013-07-01

...-morpholinyl)-, sulfate. 721.1050 Section 721.1050 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY... Specific Chemical Substances § 721.1050 Benzenamine, 2,5-dibutoxy-4-(4-morpholinyl)-, sulfate. (a) Chemical... benzenamine, 2,5-dibutoxy-4-(4-morpholinyl), sulfate (PMN P-90-1809; CAS number 130169-66-3) is subject to...

40 CFR 721.1050 - Benzenamine, 2,5-dibutoxy-4-(4-morpholinyl)-, sulfate.

Code of Federal Regulations, 2011 CFR

2011-07-01

...-morpholinyl)-, sulfate. 721.1050 Section 721.1050 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY... Specific Chemical Substances § 721.1050 Benzenamine, 2,5-dibutoxy-4-(4-morpholinyl)-, sulfate. (a) Chemical... benzenamine, 2,5-dibutoxy-4-(4-morpholinyl), sulfate (PMN P-90-1809; CAS number 130169-66-3) is subject to...

40 CFR 721.1050 - Benzenamine, 2,5-dibutoxy-4-(4-morpholinyl)-, sulfate.

Code of Federal Regulations, 2010 CFR

2010-07-01

...-morpholinyl)-, sulfate. 721.1050 Section 721.1050 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY... Specific Chemical Substances § 721.1050 Benzenamine, 2,5-dibutoxy-4-(4-morpholinyl)-, sulfate. (a) Chemical... benzenamine, 2,5-dibutoxy-4-(4-morpholinyl), sulfate (PMN P-90-1809; CAS number 130169-66-3) is subject to...

40 CFR 721.1050 - Benzenamine, 2,5-dibutoxy-4-(4-morpholinyl)-, sulfate.

Code of Federal Regulations, 2012 CFR

2012-07-01

...-morpholinyl)-, sulfate. 721.1050 Section 721.1050 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY... Specific Chemical Substances § 721.1050 Benzenamine, 2,5-dibutoxy-4-(4-morpholinyl)-, sulfate. (a) Chemical... benzenamine, 2,5-dibutoxy-4-(4-morpholinyl), sulfate (PMN P-90-1809; CAS number 130169-66-3) is subject to...

HRTEM and chemical study of an ion-irradiated chromium/zircaloy-4 interface

NASA Astrophysics Data System (ADS)

Wu, A.; Ribis, J.; Brachet, J.-C.; Clouet, E.; Leprêtre, F.; Bordas, E.; Arnal, B.

2018-06-01

Chromium-coated zirconium alloys are being studied as Enhanced Accident Tolerant Fuel Cladding for Light Water Reactors (LWRs). Those materials are especially studied to improve the oxidation resistance of LWRs current fuel claddings in nominal and at High Temperature (HT) for hypothetical accidental conditions such as LOss of Coolant Accident. Beyond their HT behavior, it is essential to assess the materials behavior under irradiation. A first generation chromium/Zircaloy-4 interface was thus irradiated with 20 MeV Kr8+ ions at 400 °C up to 10 dpa. High-Resolution Transmission Electron Microscopy and chemical analysis (EDS) were conducted at the Cr/Zr interface. The atomic structure of the interface reveals the presence of Zr(Fe, Cr)2 Laves phase, displaying both C14 and C15 structure. After irradiation, only the C14 structure was observed and atomic row matching was preserved across the different interfaces, thus ensuring a good adhesion of the coating after irradiation.

X-ray diffraction, vibrational and quantum chemical investigations of 2-methyl-4-nitroanilinium trichloroacetate trichloroacetic acid.

PubMed

Arjunan, V; Marchewka, Mariusz K; Pietraszko, A; Kalaivani, M

2012-11-01

The structural investigations of the molecular complex of 2-methyl-4-nitroaniline with trichloroacetic acid, namely 2-methyl-4-nitroanilinium trichloroacetate trichloroacetic acid (C(11)H(10)Cl(6)N(2)O(6)) have been performed by means of single crystal and powder X-ray diffraction method. The complex was formed with accompanying proton transfer from trichloroacetic acid molecule to 2-methyl-4-nitroaniline. The studied crystal is built up of singly protonated 2-methyl-4-nitroanilinium cations, trichloroacetate anions and neutral trichloroacetic acid molecules. The crystals are monoclinic, space group P2(1)/c, with a=14.947Å, b=6.432Å, c=19.609Å and Z=4. The vibrational assignments and analysis of 2-methyl-4-nitroanilinium trichloroacetate trichloroacetic acid have also been performed by FTIR, FT-Raman and far-infrared spectral studies. More support on the experimental findings were added from the quantum chemical studies performed with DFT (B3LYP) method using 6-31G, cc-pVDZ, 6-31G and 6-31++G basis sets. The structural parameters, energies, thermodynamic parameters and the NBO charges of 2M4NATCA were also determined by the DFT methods. Copyright © 2012 Elsevier B.V. All rights reserved.

4-(2,4-Dichlorophenoxy)butyric acid (2,4-DB)

Integrated Risk Information System (IRIS)

Integrated Risk Information System ( IRIS ) Chemical Assessment Summary U.S . Environmental Protection Agency National Center for Environmental Assessment This IRIS Summary has been removed from the IRIS database and is available for historical reference purposes . ( July 2016 ) 4 - ( 2,4 - Dichloro

Chemical State Mapping of Degraded B4C Control Rod Investigated with Soft X-ray Emission Spectrometer in Electron Probe Micro-analysis.

PubMed

Kasada, R; Ha, Y; Higuchi, T; Sakamoto, K

2016-05-10

B4C is widely used as control rods in light water reactors, such as the Fukushima Daiichi nuclear power plant, because it shows excellent neutron absorption and has a high melting point. However, B4C can melt at lower temperatures owing to eutectic interactions with stainless steel and can even evaporate by reacting with high-temperature steam under severe accident conditions. To reduce the risk of recriticality, a precise understanding of the location and chemical state of B in the melt core is necessary. Here we show that a novel soft X-ray emission spectrometer in electron probe microanalysis can help to obtain a chemical state map of B in a modeled control rod after a high-temperature steam oxidation test.

Coupling of anodic oxidation and adsorption by granular activated carbon for chemical oxygen demand removal from 4,4'-diaminostilbene-2,2'-disulfonic acid wastewater.

PubMed

Wang, Lizhang; Zhao, Yuemin

2010-01-01

Experiments were performed to reduce chemical oxygen demand (COD) from 4,4'-diaminostilbene-2,2'-disulfonic (DSD) acid manufacturing wastewater using electrochemical oxidation coupled with adsorption by granular activated carbon. The COD removal is affected by the residence time and applied voltage. When the residence time is increased, lower value of COD effluent could be obtained, however, the average current efficiency (ACE) decreased rapidly, and so does the applied voltage. In addition, aeration could effectively enhance COD removal efficiency and protect anodes from corrosion. Furthermore, the acidic condition is beneficial to the rapid decrease of COD and the values of pH effluent are independent of the initial solution pH. The optimization conditions obtained from these experiments are applied voltage of 4.8 V, residence time of 180 min and air-liquid ratio of 4.2 with the COD effluent of about 690 mg L⁻¹. In these cases, the ACE and energy consumption are 388% and 4.144 kW h kg⁻¹ COD, respectively. These perfect results from the experiments illustrate that the combined process is a considerable alternative for the treatment of industrial wastewater containing high concentration of organic pollutants and salinity.

The molecular structure of 4-methylpyridine-N-oxide: Gas-phase electron diffraction and quantum chemical calculations

NASA Astrophysics Data System (ADS)

Belova, Natalya V.; Girichev, Georgiy V.; Kotova, Vitaliya E.; Korolkova, Kseniya A.; Trang, Nguyen Hoang

2018-03-01

The molecular structure of 4-methylpiridine-N-oxide, 4-MePyO, has been studied by gas-phase electron diffraction monitored by mass spectrometry (GED/MS) and quantum chemical (DFT) calculations. Both, quantum chemistry and GED analyses resulted in CS molecular symmetry with the planar pyridine ring. Obtained molecular parameters confirm the hyperconjugation in the pyridine ring and the sp2 hybridization concept of the nitrogen and carbon atoms in the ring. The experimental geometric parameters are in a good agreement with the parameters for non-substituted N-oxide and reproduced very closely by DFT calculations. The presence of the electron-donating CH3 substituent in 4-MePyO leads to a decrease of the ipso-angle and to an increase of r(N→O) in comparison with the non-substituted PyO. Electron density distribution analysis has been performed in terms of natural bond orbitals (NBO) scheme. The nature of the semipolar N→O bond is discussed.

Reversible chemical delithiation/lithiation of LiFePO4: towards a redox flow lithium-ion battery.

PubMed

Huang, Qizhao; Li, Hong; Grätzel, Michael; Wang, Qing

2013-02-14

Reversible chemical delithiation/lithiation of LiFePO(4) was successfully demonstrated using ferrocene derivatives, based on which a novel energy storage system--the redox flow lithium-ion battery (RFLB), was devised by integrating the operation flexibility of a redox flow battery and high energy density of a lithium-ion battery. Distinct from the recent semi-solid lithium rechargeable flow battery, the energy storage materials of RFLB stored in separate energy tanks remain stationary upon operation, giving us a fresh perspective on building large-scale energy storage systems with higher energy density and improved safety.

40 CFR 721.10278 - 4,4′-Bipyridinium, 1-(phosphonoalkyl)-1′-substituted-, salt with anion (1:2) (generic).

Code of Federal Regulations, 2013 CFR

2013-07-01

... CHEMICAL SUBSTANCES Significant New Uses for Specific Chemical Substances § 721.10278 4,4′-Bipyridinium, 1-(phosphonoalkyl)-1′-substituted-, salt with anion (1:2) (generic). (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified generically as 4,4′-Bipyridinium, 1...

40 CFR 721.1920 - 1,4-Bis(3-hydroxy-4-benzoylphenoxy)butane.

Code of Federal Regulations, 2011 CFR

2011-07-01

...)butane. 721.1920 Section 721.1920 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED... Specific Chemical Substances § 721.1920 1,4-Bis(3-hydroxy-4-benzoylphenoxy)butane. (a) Chemical substance...-hydroxy-4-benzoylphenoxy)butane (PMN P-93-483) is subject to reporting under this section for the...

40 CFR 721.1920 - 1,4-Bis(3-hydroxy-4-benzoylphenoxy)butane.

Code of Federal Regulations, 2010 CFR

2010-07-01

...)butane. 721.1920 Section 721.1920 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED... Specific Chemical Substances § 721.1920 1,4-Bis(3-hydroxy-4-benzoylphenoxy)butane. (a) Chemical substance...-hydroxy-4-benzoylphenoxy)butane (PMN P-93-483) is subject to reporting under this section for the...

Microwave Plasma-Activated Chemical Vapor Deposition of Nitrogen-Doped Diamond. II: CH4/N2/H2 Plasmas

PubMed Central

2016-01-01

We report a combined experimental and modeling study of microwave-activated dilute CH4/N2/H2 plasmas, as used for chemical vapor deposition (CVD) of diamond, under very similar conditions to previous studies of CH4/H2, CH4/H2/Ar, and N2/H2 gas mixtures. Using cavity ring-down spectroscopy, absolute column densities of CH(X, v = 0), CN(X, v = 0), and NH(X, v = 0) radicals in the hot plasma have been determined as functions of height, z, source gas mixing ratio, total gas pressure, p, and input power, P. Optical emission spectroscopy has been used to investigate, with respect to the same variables, the relative number densities of electronically excited species, namely, H atoms, CH, C2, CN, and NH radicals and triplet N2 molecules. The measurements have been reproduced and rationalized from first-principles by 2-D (r, z) coupled kinetic and transport modeling, and comparison between experiment and simulation has afforded a detailed understanding of C/N/H plasma-chemical reactivity and variations with process conditions and with location within the reactor. The experimentally validated simulations have been extended to much lower N2 input fractions and higher microwave powers than were probed experimentally, providing predictions for the gas-phase chemistry adjacent to the diamond surface and its variation across a wide range of conditions employed in practical diamond-growing CVD processes. The strongly bound N2 molecule is very resistant to dissociation at the input MW powers and pressures prevailing in typical diamond CVD reactors, but its chemical reactivity is boosted through energy pooling in its lowest-lying (metastable) triplet state and subsequent reactions with H atoms. For a CH4 input mole fraction of 4%, with N2 present at 1–6000 ppm, at pressure p = 150 Torr, and with applied microwave power P = 1.5 kW, the near-substrate gas-phase N atom concentration, [N]ns, scales linearly with the N2 input mole fraction and exceeds the concentrations [NH]ns, [NH2]ns

La 2-xSr xCuO 4-δ superconducting samples prepared by the wet-chemical method

NASA Astrophysics Data System (ADS)

Loose, A.; Gonzalez, J. L.; Lopez, A.; Borges, H. A.; Baggio-Saitovitch, E.

2009-10-01

In this work, we report on the physical properties of good-quality polycrystalline superconducting samples of La 2-xSr xCu 1-yZn yO 4-δ ( y=0, 0.02) prepared by a wet-chemical method, focusing on the temperature dependence of the critical current. Using the wet-chemical method, we were able to produce samples with improved homogeneity compared to the solid-state method. A complete set of samples with several carrier concentrations, ranging from the underdoped (strontium concentration x≈0.05) to the highly overdoped ( x≈0.25) region, were prepared and investigated. The X-ray diffraction analysis, zero-field cooling magnetization and electrical resistivity measurements were reported on earlier. The structural parameters of the prepared samples seem to be slightly modified by the preparation method and their critical temperatures were lower than reported in the literature. The temperature dependence of the critical current was explained by a theoretical model which took the granular structure of the samples into account.

U.S. Chemical Warfare Stockpile Vulnerability: Effects to Local Infrastructure From a Chemical-Agent Release

DTIC Science & Technology

2007-06-01

2 D. SCOPE, LIMITATIONS, AND ASSUMPTIONS ........................................4 E . THESIS ORGANIZATION...Summary (Blue Grass) ......................................................................53 E . PUEBLO CHEMICAL DEPOT, COLORADO...the current software implementation to handle. 5 E . THESIS ORGANIZATION Chapter II begins with a short primer on chemical agents stored at CFs in

Chemical and ruminal in vitro evaluation of Canadian canola meals produced over 4 years.

PubMed

Broderick, Glen A; Colombini, Stefania; Costa, Sara; Karsli, Mehmet A; Faciola, Antonio P

2016-10-01

To test the effects of year and processing plant on the nutritional value of canola meal (CM), 3 CM samples/yr were collected from each of 12 Canadian production plants over 4yr (total=144). Samples of CM were analyzed for differences in chemical composition and for in vitro ruminal protein degradability using the Michaelis-Menten inhibitor in vitro (MMIIV) method. In the MMIIV method, protein degradation rate (kd) was estimated by 2 methods: from net release (i.e., blank corrected) of (1) ammonia plus AA determined by o-phthaldialdehyde fluorescence (OPAF) assay or (2) ammonia, AA, plus oligopeptides determined by o-phthaldialdehyde absorbance (OPAA) assay; rumen-undegradable protein (RUP) was computed assuming passage rates of 0.16 and 0.06/h for, respectively, soluble and insoluble protein. Casein, solvent soybean meal (SSBM), and expeller soybean meal (ESBM) were included in all incubations as standard proteins. Differences among years and plants were assessed using the mixed procedures of SAS. Small but significant differences were found in CM among years for chemical composition, including N solubility; some of these differences may have been related to changes in our analytical methods over time. However, adjustment of degradation activity of individual in vitro incubations based on the mean degradation activity over all incubations yielded kd and RUP that did not differ by year using either assay. Simultaneously incubating CM samples from 2yr in the same in vitro runs confirmed that no year effects existed for kd or RUP. Differences existed in chemical composition of CM among the 12 processing plants over the 4yr of sample collection. Moreover, consistent differences in kd and RUP were observed among plants: kd ranged from 0.069 to 0.113/h (OPAA assay) and 0.075 to 0.120/h (OPAF assay), and RUP estimates ranged from 51 to 43% (OPAA assay) and 49 to 41% (OPAF assay). Regression of kd on insoluble N content of CM yielded correlation coefficients (R(2

Advanced Chemical Precipitation Softening. Training Module 2.217.4.77.

ERIC Educational Resources Information Center

McMullen, L. D.

This document is an instructional module package prepared in objective form for use by an instructor familiar with the operation and maintenance of a chemical precipitation softening system. Included are objectives, instructor guides, student handouts and transparency masters. This is the third level of a three module series. This module considers…

Lanthanide ion (III) complexes of 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraaminophosphonate for dual biosensing of pH with chemical exchange saturation transfer (CEST) and biosensor imaging of redundant deviation in shifts (BIRDS).

PubMed

Huang, Yuegao; Coman, Daniel; Ali, Meser M; Hyder, Fahmeed

2015-01-01

Relaxivity-based magnetic resonance of phosphonated ligands chelated with gadolinium (Gd(3+)) shows promise for pH imaging. However instead of monitoring the paramagnetic effect of lanthanide complexes on the relaxivity of water protons, biosensor (or molecular) imaging with magnetic resonance is also possible by detecting either the nonexchangeable or the exchangeable protons on the lanthanide complexes themselves. The nonexchangeable protons (e.g. -CHx, where 3 ≥ x ≥ 1) are detected using a three-dimensional chemical shift imaging method called biosensor imaging of redundant deviation in shifts (BIRDS), whereas the exchangeable protons (e.g. -OH or -NHy , where 2 ≥ y ≥ 1) are measured with chemical exchange saturation transfer (CEST) contrast. Here we tested the feasibility of BIRDS and CEST for pH imaging of 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraaminophosphonate (DOTA-4AmP(8-)) chelated with thulium (Tm(3+) ) and ytterbium (Yb(3+)). BIRDS and CEST experiments show that both complexes are responsive to pH and temperature changes. Higher pH and temperature sensitivities are obtained with BIRDS for either complex when using the chemical shift difference between two proton resonances vs using the chemical shift of a single proton resonance, thereby eliminating the need to use water resonance as reference. While CEST contrast for both agents is linearly dependent on pH within a relatively large range (i.e. 6.3-7.9), much stronger CEST contrast is obtained with YbDOTA-4AmP(5-) than with TmDOTA-4AmP(5-). In addition, we demonstrate the prospect of using BIRDS to calibrate CEST as new platform for quantitative pH imaging. Copyright © 2014 John Wiley & Sons, Ltd.

Technology resource document for the assembled chemical weapons assessment environmental impact statement. Vol. 4 : assembled systems for weapons destruction at Pueblo Chemical Depot.

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

Kimmell, T.; Folga, S., Frey, G.; Molberg, J.

2001-04-30

This volume of the Technical Resource Document (TRD) for the ''Environmental Impact Statement (EIS) for the Design, Construction and Operation of One or More Pilot Test Facilities for Assembled Chemical Weapons Destruction Technologies at One or More Sites'' (PMACWA 2001c) pertains to the destruction of assembled chemical weapons (ACW) stored at Pueblo Chemical Depot (PCD), located outside Pueblo, Colorado. This volume presents technical and process information on each of the destruction technologies applicable to treatment of the specific ACW stored at PCD. The destruction technologies described are those that have been demonstrated during Phase I of the Assembled Chemical Weaponsmore » Assessment (ACWA) demonstration process (see Volume 1).« less

40 CFR 721.1085 - Benzenamine,4,4′-methylenebis[N-ethyl-N-methyl-.

Code of Federal Regulations, 2011 CFR

2011-07-01

... 40 Protection of Environment 31 2011-07-01 2011-07-01 false Benzenamine,4,4â²-methylenebis[N-ethyl-N-methyl-. 721.1085 Section 721.1085 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY... Specific Chemical Substances § 721.1085 Benzenamine,4,4′-methylenebis[N-ethyl-N-methyl-. (a) Chemical...

40 CFR 721.1085 - Benzenamine,4,4′-methylenebis[N-ethyl-N-methyl-.

Code of Federal Regulations, 2010 CFR

2010-07-01

... 40 Protection of Environment 30 2010-07-01 2010-07-01 false Benzenamine,4,4â²-methylenebis[N-ethyl-N-methyl-. 721.1085 Section 721.1085 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY... Specific Chemical Substances § 721.1085 Benzenamine,4,4′-methylenebis[N-ethyl-N-methyl-. (a) Chemical...

Association of environmental chemicals & estrogen metabolites in children.

PubMed

Ihde, Erin Speiser; Loh, Ji Meng; Rosen, Lawrence

2015-12-17

The prevalence of pediatric hormonal disorders and hormonally-sensitive cancers are rising. Chemicals including bisphenol A (BPA), phthalates, parabens, 4-nonylphenol (4NP) and triclosan have been linked to disruption of endocrine pathways and altered hormonal status in both animal and human studies. Additionally, changes in estrogen metabolism have been associated with pediatric endocrine disorders and linked to estrogen-dependent cancers. The main objective of the study was to measure the presence of these environmental chemicals in prepubescent children and assess the relationship between chemical metabolites and estrogen metabolism. 50 subjects (25 male, 25 female) were recruited from the principal investigator's existing patient population at his pediatric primary care office. The first 5 boys and 5 girls in each age group (4 through 8 years old inclusive) who presented for annual examinations were included, as long as they were Tanner Stage I (prepubertal) on physical exam, without diagnosis of hormonally-related condition and/or cancer and able to give a urine sample. Urine samples were collected in glass containers for analysis of chemical and estrogen metabolites. Study kits and lab analysis were provided by Genova Diagnostics (Duluth, GA). Summary statistics for the concentrations of each chemical metabolite as well as estrogen metabolites were computed (minimum, maximum, median and inter-quartile range) for males only, for females only and for all subjects. Comparisons between groups (e.g. males v. females) were assessed using the nonparametric Wilcoxon test, since the data was skewed. The correlation between concentrations of chemical metabolites and estrogen metabolites in prepubescent children were examined by the Spearman's correlation coefficient (ρ). 100 % of subjects had detectable levels of at least five chemicals [corrected] in their urine, and 74 % had detectable levels of eight or more chemicals. 28 % of subjects had measurable levels of 4NP

[Chemical Constituents from Mallotus paniculatus (II)].

PubMed

Zhu, Chun-ling

2015-04-01

To study the chemical constituents of Mallotus paniculaus radix. The compounds were isolated with column chromatography. The chemical structures were identified by spectral and spectroscopic technology. Seven compounds were isolated from the n-BuOH extract and identified as scopoletin(1), isoscopletin(2), erythordiol(3), apigenin(4), 4-methoxybenzoic acid(5), acetylaleuritolic acid(6) and β-daucosterol (7). compounds 2 - 6 are isolated from this plant for the first time.

Three isomers detected for the whisky lactone: 5-butyl-4-methyl tetrahydrofuran-2-one by Fourier transform microwave spectroscopy and quantum chemical calculations

NASA Astrophysics Data System (ADS)

Kawashima, Yoshiyuki; Katsuragi, Ryusuke; Hirota, Eizi

2017-05-01

The ground-state rotational spectra of the whisky lactone (WL) : 5-butyl-4-methyl tetrahydrofuran-2-one were observed and analyzed by molecular beam Fourier transform microwave spectroscopy combined with quantum chemical calculations. We have detected three stereo-isomers: the trans-TTT form with a methyl CH3 group attached to C(4) in an equatorial position (eq) and a butyl C4H9 group to C(5) in an eq position, for which 110 b-type and 113 a-type transitions were assigned, the cis-TTT form with a CH3 to C(4) in an axial position (ax) and a C4H9 to C(5) in eq, for which 96 a-type, 101 b-type, and 45 c-type transitions were observed, and the cis-GTT form with a CH3 to C(4) in ax and a C4H9 to C(5) in eq, for which 158 a-type, 52 b-type, and 17 c-type transitions were observed, where TTT and GTT denote the conformations about the C(6)sbnd C(5), C(7)sbnd C(6), and C(8)sbnd C(7) bonds, with T and G designating trans and gauche, respectively. The rotational constants thus derived agree with the predictions made by quantum chemical calculations, MP2/6-311++G(d, p) within 1.2%. The trans-TTT form was calculated to be the most stable. The splittings due to internal rotation of the terminal methyl in the butyl group were observed for all the three stereo-isomers and were analyzed by the XIAM program to determine the threefold potential barrier V3 to be 966.4 (25), 978.8 (11), and 1098.7 (48) in cm-1 for the trans-TTT (eq, eq), the cis-TTT (ax, eq), and the cis-GTT (ax, eq) forms, respectively, to be compared with quantum chemically calculated values: 1055, 1055, and 1053 in cm-1.

32 CFR 634.35 - Chemical testing policies and procedures.

Code of Federal Regulations, 2010 CFR

2010-07-01

... 32 National Defense 4 2010-07-01 2010-07-01 true Chemical testing policies and procedures. 634.35... Chemical testing policies and procedures. (a) Validity of chemical testing. Results of chemical testing are... instruction manual. (iv) Perform preventive maintenance as required by the instruction manual. (c) Chemical...

32 CFR 634.35 - Chemical testing policies and procedures.

Code of Federal Regulations, 2011 CFR

2011-07-01

... 32 National Defense 4 2011-07-01 2011-07-01 false Chemical testing policies and procedures. 634.35... Chemical testing policies and procedures. (a) Validity of chemical testing. Results of chemical testing are... instruction manual. (iv) Perform preventive maintenance as required by the instruction manual. (c) Chemical...

32 CFR 634.35 - Chemical testing policies and procedures.

Code of Federal Regulations, 2012 CFR

2012-07-01

... 32 National Defense 4 2012-07-01 2011-07-01 true Chemical testing policies and procedures. 634.35... Chemical testing policies and procedures. (a) Validity of chemical testing. Results of chemical testing are... instruction manual. (iv) Perform preventive maintenance as required by the instruction manual. (c) Chemical...

32 CFR 634.35 - Chemical testing policies and procedures.

Code of Federal Regulations, 2014 CFR

2014-07-01

... 32 National Defense 4 2014-07-01 2013-07-01 true Chemical testing policies and procedures. 634.35... Chemical testing policies and procedures. (a) Validity of chemical testing. Results of chemical testing are... instruction manual. (iv) Perform preventive maintenance as required by the instruction manual. (c) Chemical...

32 CFR 634.35 - Chemical testing policies and procedures.

Code of Federal Regulations, 2013 CFR

2013-07-01

... 32 National Defense 4 2013-07-01 2013-07-01 false Chemical testing policies and procedures. 634.35... Chemical testing policies and procedures. (a) Validity of chemical testing. Results of chemical testing are... instruction manual. (iv) Perform preventive maintenance as required by the instruction manual. (c) Chemical...

Diversity of Chemical Bonding and Oxidation States in MS4 Molecules of Group 8 Elements.

PubMed

Huang, Wei; Jiang, Ning; Schwarz, W H Eugen; Yang, Ping; Li, Jun

2017-08-04

The geometric and electronic ground-state structures of 30 isomers of six MS 4 molecules (M=Group 8 metals Fe, Ru, Os, Hs, Sm, and Pu) have been studied by using quantum-chemical density functional theory and correlated wavefunction approaches. The MS 4 species were compared to analogous MO 4 species recently investigated (W. Huang, W.-H. Xu, W. H. E. Schwarz, J. Li, Inorg. Chem. 2016, 55, 4616). A metal oxidation state (MOS) with a high value of eight appeared in the low-spin singlet T d geometric species (Os,Hs)S 4 and (Ru,Os,Hs)O 4 , whereas a low MOS of two appeared in the high-spin septet D 2d species Fe(S 2 ) 2 and (slightly excited) metastable Fe(O 2 ) 2 . The ground states of all other molecules had intermediate MOS values, with S 2- , S 2 2- , S 2 1- (and O 2- , O 1- , O 2 2- , O 2 1- ) ligands bonded by ionic, covalent, and correlative contributions. The known tendencies toward lower MOS on going from oxides to sulfides, from Hs to Os to Ru, and from Pu to Sm, and the specific behavior of Fe, were found to arise from the different atomic orbital energies and radii of the (n-1)p core and (n-1)d and (n-2)f valence shells of the metal atoms in row n of the periodic table. The comparative results of the electronic and geometric structures of the MO 4 and MS 4 species provides insight into the periodicity of oxidation states and bonding. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

[Effects of combined applications of pig manure and chemical fertilizers on CH4 and N2O emissions and their global warming potentials in paddy fields with double-rice cropping].

PubMed

Wang, Cong; Shen, Jian-Lin; Zheng, Liang; Liu, Jie-Yun; Qin, Hong-Ling; Li, Yong; Wu, Jin-Shui

2014-08-01

A field experiment was carried out to study the effects of combined applications of pig manure and chemical fertilizers on CH4 and N2O emissions, which were measured using the static chamber/gas chromatography method, and their global warming potentials in typical paddy fields with double-rice cropping in Hunan province. The results showed that the combined applications of pig manure and chemical fertilizers did not change the seasonal patterns of CH4 and N2O emissions from paddy soils, but significantly changed the magnitudes of CH4 and N2O fluxes in rice growing seasons as compared with sole application of chemical fertilizers. During the two rice growing seasons, the cumulative CH4 emissions for the pig manure and chemical nitrogen (N) fertilizer each contributing to 50% of the total applied N (1/2N + PM) treatment were higher than those for the treatments of no N fertilizer (ON), half amount of chemical N fertilizer (1/2N) and 100% chemical N fertilizer (N) by 54.83%, 33.85% and 43.30%, respectively (P < 0.05), whilst the cumulative N2O emissions for the 1/2N + PM treatment were decreased by 67.50% compared with N treatment, but increased by 129.43% and 119.23% compared with ON and 1/2N treatments, respectively (P < 0.05). CH4 was the dominant contributor to the global warming potential (GWP) in both rice growing seasons, which contributed more than 99% to the integrated GWP of CH4 and N2O emissions for all the four treatments. Both GWP and yield-scaled GWP for the treatment of 1/2N + PM were significantly higher than the other three treatments. The yield-scaled GWP for the treatment of 1/2N + PM was higher than those for the N, 1/2N and ON treatments by 58.21%, 26.82% and 20. 63%, respectively. Therefore, combined applications of pig manure and chemical fertilizers in paddy fields would increase the GWP of CH4 and N2O emissions during rice growing seasons and this effect should be considered in regional greenhouse gases emissions inventory.

Prediction of chemical speciation in stabilized/solidified wastes using a general chemical equilibrium model. Part 1: Chemical representation of cementitious binders

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

Park, J.Y.; Batchelor, B.

1999-03-01

Chemical equilibrium models are useful to evaluate stabilized/solidified waste. A general equilibrium model, SOLTEQ, a modified version of MINTEQA2 for S/S, was applied to predict the chemical speciations in the stabilized/solidified waste form. A method was developed to prepare SOLTEQ input data that can chemically represent various stabilized/solidified binders. Taylor`s empirical model was used to describe partitioning of alkali ions. As a result, SOLTEQ could represent chemical speciation in pure binder systems such as ordinary Portland cement and ordinary Portland cement + fly ash. Moreover, SOLTEQ could reasonably describe the effects on the chemical speciation due to variations in water-to-cement,more » fly ash contents, and hydration times of various binder systems. However, this application of SOLTEQ was not accurate in predicting concentrations of Ca, Si, and SO{sub 4} ions, due to uncertainties in the CSH solubility model and K{sub sp} values of cement hydrates at high pH values.« less

40 CFR 720.30 - Chemicals not subject to notification requirements.

Code of Federal Regulations, 2014 CFR

2014-07-01

... purposes. (3) Any chemical substance which results from a chemical reaction that occurs incidental to..., microbial organisms, or sunlight. (4) Any chemical substance which results from a chemical reaction that... chemical substance which results from a chemical reaction that occurs upon end use of another chemical...

40 CFR 720.30 - Chemicals not subject to notification requirements.

Code of Federal Regulations, 2012 CFR

2012-07-01

... purposes. (3) Any chemical substance which results from a chemical reaction that occurs incidental to..., microbial organisms, or sunlight. (4) Any chemical substance which results from a chemical reaction that... chemical substance which results from a chemical reaction that occurs upon end use of another chemical...

40 CFR 720.30 - Chemicals not subject to notification requirements.

Code of Federal Regulations, 2013 CFR

2013-07-01

... purposes. (3) Any chemical substance which results from a chemical reaction that occurs incidental to..., microbial organisms, or sunlight. (4) Any chemical substance which results from a chemical reaction that... chemical substance which results from a chemical reaction that occurs upon end use of another chemical...

A nano-scale mirror-like surface of Ti-6Al-4V attained by chemical mechanical polishing

NASA Astrophysics Data System (ADS)

Chenliang, Liang; Weili, Liu; Shasha, Li; Hui, Kong; Zefang, Zhang; Zhitang, Song

2016-05-01

Metal Ti and its alloys have been widely utilized in the fields of aviation, medical science, and micro-electro-mechanical systems, for its excellent specific strength, resistance to corrosion, and biological compatibility. As the application of Ti moves to the micro or nano scale, however, traditional methods of planarization have shown their short slabs. Thus, we introduce the method of chemical mechanical polishing (CMP) to provide a new way for the nano-scale planarization method of Ti alloys. We obtain a mirror-like surface, whose flatness is of nano-scale, via the CMP method. We test the basic mechanical behavior of Ti-6Al-4V (Ti64) in the CMP process, and optimize the composition of CMP slurry. Furthermore, the possible reactions that may take place in the CMP process have been studied by electrochemical methods combined with x-ray photoelectron spectroscopy (XPS). An equivalent circuit has been built to interpret the dynamic of oxidation. Finally, a model has been established to explain the synergy of chemical and mechanical effects in the CMP of Ti-6Al-4V. Project supported by the National Major Scientific and Technological Special Project during the Twelfth Five-year Plan Period of China (Grant No. 2009ZX02030-1), the National Natural Science Foundation of China (Grant No. 51205387), the Support by Science and Technology Commission of Shanghai City, China (Grant No. 11nm0500300), and the Science and Technology Commission of Shanghai City, China (Grant No. 14XD1425300).

40 CFR 721.1579 - 1,2,4-Benzenetricarboxylic acid, tris [4-(ethenyloxy) butyl] ester.

Code of Federal Regulations, 2011 CFR

2011-07-01

... [4-(ethenyloxy) butyl] ester. 721.1579 Section 721.1579 Protection of Environment ENVIRONMENTAL...-(ethenyloxy) butyl] ester. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as 1,2,4-benzenetricarboxylic acid, tris [4-(ethenyloxy) butyl] ester (PMN P...

40 CFR 721.1579 - 1,2,4-Benzenetricarboxylic acid, tris [4-(ethenyloxy) butyl] ester.

Code of Federal Regulations, 2010 CFR

2010-07-01

... [4-(ethenyloxy) butyl] ester. 721.1579 Section 721.1579 Protection of Environment ENVIRONMENTAL...-(ethenyloxy) butyl] ester. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as 1,2,4-benzenetricarboxylic acid, tris [4-(ethenyloxy) butyl] ester (PMN P...

Effect of glow DBD modulation on gas and thin film chemical composition: case of Ar/SiH4/NH3 mixture

NASA Astrophysics Data System (ADS)

Vallade, Julien; Bazinette, Remy; Gaudy, Laura; Massines, Françoise

2014-06-01

In recent years, atmospheric pressure plasma-enhanced chemical vapour deposition has been identified as a convenient way to deposit good quality thin films. With this type of process, where the gas mixture is injected on one side of the electrodes, the chemical composition of the gas evolves with the gas residence time in the plasma. The consequence is a possible gradient in the chemical composition over the thickness of in-line coatings. The present work shows that the modulation of the plasma with a square signal significantly reduces this gradient while the drawback of low growth rate is avoided by increasing the discharge power. This study deals with plane/plane glow dielectric barrier discharges (DBDs) in an Ar/NH3/SiH4 gas mixture to make thin films. The 50 kHz discharge power of the glow DBD was varied by increasing voltage and modulating excitation. The impact on (i) the plasma development was observed through emission spectroscopy and (ii) the thin film coating through Fourier transform infrared measurements. It is shown that the modulation significantly decreases the time and the energy needed to achieve stable chemistry, enhances secondary chemistry and limits disturbance induced by impurities because of a slower decrease of SiH4 concentration and thus a higher ratio of SiH4/impurities, all very important points for in-line AP-PECVD development. When the growth rate is limited by diffusion, coating growth continues when the discharge is off, so long as there is a precursor gradient between the surface and the gas bulk. A higher discharge power steepens this gradient, which enhances diffusion from the bulk and thus growth rate.

Measurement of 15N longitudinal relaxation rates in 15NH4+ spin systems to characterise rotational correlation times and chemical exchange

NASA Astrophysics Data System (ADS)

Hansen, D. Flemming

2017-06-01

Many chemical and biological processes rely on the movement of monovalent cations and an understanding of such processes can therefore only be achieved by characterising the dynamics of the involved ions. It has recently been shown that 15N-ammonium can be used as a proxy for potassium to probe potassium binding in bio-molecules such as DNA quadruplexes and enzymes. Moreover, equations have been derived to describe the time-evolution of 15N-based spin density operator elements of 15NH4+ spin systems. Herein NMR pulse sequences are derived to select specific spin density matrix elements of the 15NH4+ spin system and to measure their longitudinal relaxation in order to characterise the rotational correlation time of the 15NH4+ ion as well as report on chemical exchange events of the 15NH4+ ion. Applications to 15NH4+ in acidic aqueous solutions are used to cross-validate the developed pulse sequence while measurements of spin-relaxation rates of 15NH4+ bound to a 41 kDa domain of the bacterial Hsp70 homologue DnaK are presented to show the general applicability of the derived pulse sequence. The rotational correlation time obtained for 15N-ammonium bound to DnaK is similar to the correlation time that describes the rotation about the threefold axis of a methyl group. The methodology presented here provides, together with the previous theoretical framework, an important step towards characterising the motional properties of cations in macromolecular systems.

Chemical Imaging of Nanoscale Interfacial Inhomogeneity in LiFePO4 Composite Electrodes from a Cycled Large-Format Battery.

PubMed

Zhou, Jigang; Wang, Jian; Hu, Yongfeng; Lu, Mi

2017-11-15

The nanoscale interfacial inhomogeneity in a cycled large-format LiFePO 4 (LFP) composite electrode has been studied by X-ray photoemission electron microscopy at single particle spatial resolution with a probe depth of ∼5 nm. The loss of active lithium in cycled LFP causes the coexsitence of fully delithiated LFP (FePO 4 ) and partially delithiated LFP (Li 0.6 FePO 4 or Li 0.8 FePO 4 ) as a function of the extent of lithium loss. The distribution of various lithium loss phases along with local agglomeration of LFP and degradation of binder and carbon black are correlatively visualized. This is the first experimental exploration of chemical interplay between components in the composite electrode from a large-format battery, and implications on the LFP degradation in this battery are discussed.

Chemical dissolution of sulfide minerals

USGS Publications Warehouse

Chao, T.T.; Sanzolone, R.F.

1977-01-01

Chemical dissolution treatments involving the use of aqua regia, 4 N HNO3, H2O2-ascorbic acid, oxalic acid, KClO3+HCl, and KClO3+HCl followed by 4 N HNO3 were applied to specimens of nine common sulfide minerals (galena, chalcopyrite, cinnabar, molybdenite, orpiment, pyrite, stibnite, sphalerite, and tetrahedrite) mixed individually with a clay loam soil. The resultant decrease in the total sulfur content of the mixture, as determined by using the Leco induction furnace, was used to evaluate the effectiveness of each chemical treatment. A combination of KClO3+HCl followed by 4 N HNO3 boiling gently for 20 min has been shown to be very effective in dissolving all the sulfide minerals. This treatment is recommended to dissolve metals residing in sulfide minerals admixed with secondary weathering products, as one step in a fractionation scheme whereby metals in soluble and adsorbed forms, and those associated with organic materials and secondary oxides, are first removed by other chemical extractants.

Chemical characterization of solid polymer electrolyte membrane surfaces in LiFePO4 half-cells

NASA Astrophysics Data System (ADS)

Kyu, Thein; He, Ruixuan; Peng, Fang; Dunn, William E.; Kyu's Group Team, Dr.

High temperature (60 °C) capacity retention of succinonitrile plasticized solid polymer electrolyte membrane (PEM) in a LiFePO4 half-cell was investigated with or without lithium bis(oxalato)borate (LiBOB) modification. Various symmetric cells and half-cells were studied under different thermal and electrochemical conditions. At room temperature cycling, the unmodified PEM in the half-cell appeared stable up to 50 cycles tested. Upon cycling at 60 °C, the capacity decays rapidly and concurrently the cell resistance increased. The chemical compositions of the solid PEM surfaces on both cathode and anode sides were analyzed. New IR bands (including those belonged to amide) were discerned on the unmodified PEM surface of the Li electrode side at 60 °C suggestive of side reaction, but no new bands develop during room temperature cycling. To our astonishment, the side reaction was effectively suppressed upon LiBOB addition (0.4 wt%) into the PEM, contributing to increased high temperature capacity retention at 60°C. Plausible mechanisms of capacity fading and improved cycling performance due to LiBOB modification are discussed.

Flexural Plate Wave Devices for Chemical Analysis

DTIC Science & Technology

1991-04-16

Naval Research Laboratory Washi..gton. DC 20375-5000 NRL Memorandum Report 6815 AD-A234 129 Flexural Plate Wave Devices for Chemical Analysis JAY W...4. TITLE AND SUBTITLE S. FUNDING NUMBERS Flexural Plate Wave Devices for Chemical Analysis 6. AUTHOR(S) 61-1638-01 Jay W. Grate. Stuart W. Wenzel... ANALYSIS INTRODUCTION Flexural plate wave (FPW) devices offer many attractive features for chemical analysis (1-9). As gravimetric sensors for chemical

A chemical bath deposition route to facet-controlled Ag{sub 3}PO{sub 4} thin films with improved visible light photocatalytic activity

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

Gunjakar, Jayavant L.; Jo, Yun Kyung; Kim, In Young

A facile, economic, and reproducible chemical bath deposition (CBD) method is developed for the fabrication of facet-controlled Ag{sub 3}PO{sub 4} thin films with enhanced visible light photocatalytic activity. The fine-control of bath temperature, precursor, complexing agent, substrate, and solution pH is fairly crucial in preparing the facet-selective thin film of Ag{sub 3}PO{sub 4} nanocrystal. The change of precursor from silver nitrate to silver acetate makes possible the tailoring of the crystal shape of Ag{sub 3}PO{sub 4} from cube to rhombic dodecahedron and also the bandgap tuning of the deposited films. The control of [Ag{sup +}]/[phosphate] ratio enables to maximize themore » loading amount of Ag{sub 3}PO{sub 4} crystals per the unit area of the deposited film. All the fabricated Ag{sub 3}PO{sub 4} thin films show high photocatalytic activity for visible light-induced degradation of organic molecules, which can be optimized by tailoring the crystal shape of the deposited crystals. This CBD method is also useful in preparing the facet-controlled hybrid film of Ag{sub 3}PO{sub 4}–ZnO photocatalyst. The present study clearly demonstrates the usefulness of the present CBD method for fabricating facet-controlled thin films of metal oxosalt and its nanohybrid. - Highlights: • The crystal facet of Ag{sub 3}PO{sub 4} films can be tuned by chemical bath deposition. • The crystal shape of Ag{sub 3}PO{sub 4} is tailorable from cube to rhombic dodecahedron. • Facet-tuned Ag{sub 3}PO{sub 4} film shows enhanced visible light photocatalyst activity.« less

Chemical effects induced by gamma-irradiation in solid and in aqueous methanol solutions of 4-iodophenol

NASA Astrophysics Data System (ADS)

Mahfouz, R. M.; Siddiqui, M. R. H.; Al-Wassil, A. I.; Al-Resayes, S. I.; Al-Otaibi, A. M.

2005-05-01

The present work is a study on radiolyses of 4-iodophenol in aqueous methanol solutions. The radiolysis products are separated and identified using spectrophotometric and chromatographic techniques. The radiolytic products (I-2, I- and IO3-) formed in aerated solutions at room temperature were identified and the yields are investigated as a function of absorbed gamma-ray dose. The formation of I-2 is mainly dependent on the acidity of solution and produced via the pathway of secondary free radical reactions. Aromatic products of lower and higher molecular weight than the corresponding investigated compound were analysed and separated by HPLC. The results have been discussed in view of mechanisms based on free radicals and ion-molecule interactions. The chemical effects induced by gamma-irradiation in solid 4-iodophenol have also been investigated and the degradation products were identified in solid state by NMR, GC/MS experiments and HPLC after dissolution in aqueous methanol. The results were evaluated and compared with radiolysis data.

Thermo-Chemical Phenomena Simulation for Ablation

DTIC Science & Technology

2011-02-21

DATES COVERED (1/01/08-30/11/10) 4. TITLE AND SUBTITLE Thermo- Chemical Phenomena Simulation for Ablation 5a. CONTRACT NUMBER...First, a physic based chemical kinetic model for high-temperature gas is developed and verified by comparing with data from the RAM-C-II probe and the...found to be negligible and the energy exchange is dominated by the chemical process for conductive-convective heat transfer. A simplified and more

Flavour chemicals in electronic cigarette fluids.

PubMed

Tierney, Peyton A; Karpinski, Clarissa D; Brown, Jessica E; Luo, Wentai; Pankow, James F

2016-04-01

Most e-cigarette liquids contain flavour chemicals. Flavour chemicals certified as safe for ingestion by the Flavor Extracts Manufacturers Association may not be safe for use in e-cigarettes. This study identified and measured flavour chemicals in 30 e-cigarette fluids. Two brands of single-use e-cigarettes were selected and their fluids in multiple flavour types analysed by gas chromatography/mass spectrometry. For the same flavour types, and for selected confectionary flavours (eg, bubble gum and cotton candy), also analysed were convenience samples of e-cigarette fluids in refill bottles from local 'vape' shops and online retailers. In many liquids, total flavour chemicals were found to be in the ∼1-4% range (10-40 mg/mL); labelled levels of nicotine were in the range of 0.6-2.4% (6 to 24 mg/mL). A significant number of the flavour chemicals were aldehydes, a compound class recognised as 'primary irritants' of mucosal tissue of the respiratory tract. Many of the products contained the same flavour chemicals: vanillin and/or ethyl vanillin was found in 17 of the liquids as one of the top three flavour chemicals, and/or at ≥0.5 mg/mL. The concentrations of some flavour chemicals in e-cigarette fluids are sufficiently high for inhalation exposure by vaping to be of toxicological concern. Regulatory limits should be contemplated for levels of some of the more worrisome chemicals as well as for total flavour chemical levels. Ingredient labeling should also be required. Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://www.bmj.com/company/products-services/rights-and-licensing/

TSCA Section 21 Petition Requesting EPA to Promulgate TSCA Section 4 and 8 Rules Concerning Oil and Gas Exploration and Production Chemicals and Mixtures

EPA Pesticide Factsheets

This petition requests EPA to promulgate regulations under TSCA Section 4 and 8 rules requiring toxicity testing and reporting of health and safety studies on oil and gas exploration and production chemicals.

Research and Applications of Chemical Sciences in Forestry: Proceedings of the 4th Southern Station Chemical Sciences Meeting

Treesearch

J.A. Vozzo; [Compiler

1994-01-01

This proceedings is the result of 65 scientists representing 34 facilities reported in 28 presentations. As titled, Research and Applications of Chemical Sciences in Forestry, the contributors represent academic, basic, and applied researchers from universities and U.S. Department of Agriculture. Their presence and experience represent a significant showing toward...

Magnetorheological finishing of chemical-vapor deposited zinc sulfide via chemically and mechanically modified fluids.

PubMed

Salzman, Sivan; Romanofsky, Henry J; Giannechini, Lucca J; Jacobs, Stephen D; Lambropoulos, John C

2016-02-20

We describe the anisotropy in the material removal rate (MRR) of the polycrystalline, chemical-vapor deposited zinc sulfide (ZnS). We define the polycrystalline anisotropy via microhardness and chemical erosion tests for four crystallographic orientations of ZnS: (100), (110), (111), and (311). Anisotropy in the MRR was studied under magnetorheological finishing (MRF) conditions. Three chemically and mechanically modified magnetorheological (MR) fluids at pH values of 4, 5, and 6 were used to test the MRR variations among the four single-crystal planes. When polishing the single-crystal planes and the polycrystalline with pH 5 and pH 6 MR fluids, variations were found in the MRR among the four single-crystal planes and surface artifacts were observed on the polycrystalline material. When polishing the single-crystal planes and the polycrystalline with the modified MR fluid at pH 4, however, minimal variation was observed in the MRR among the four orientations and a reduction in surface artifacts was achieved on the polycrystalline material.

Sulfur evolution in chemical looping combustion of coal with MnFe2O4 oxygen carrier.

PubMed

Wang, Baowen; Gao, Chuchang; Wang, Weishu; Zhao, Haibo; Zheng, Chuguang

2014-05-01

Chemical looping combustion (CLC) of coal has gained increasing attention as a novel combustion technology for its advantages in CO2 capture. Sulfur evolution from coal causes great harm from either the CLC operational or environmental perspective. In this research, a combined MnFe2O4 oxygen carrier (OC) was synthesized and its reaction with a typical Chinese high sulfur coal, Liuzhi (LZ) bituminous coal, was performed in a thermogravimetric analyzer (TGA)-Fourier transform infrared (FT-IR) spectrometer. Evolution of sulfur species during reaction of LZ coal with MnFe2O4 OC was systematically investigated through experimental means combined with thermodynamic simulation. TGA-FTIR analysis of the LZ reaction with MnFe2O4 indicated MnFe2O4 exhibited the desired superior reactivity compared to the single reference oxides Mn3O4 or Fe2O3, and SO2 produced was mainly related to oxidization of H2S by MnFe2O4. Experimental analysis of the LZ coal reaction with MnFe2O4, including X-ray diffraction and X-ray photoelectron spectroscopy analysis, verified that the main reduced counterparts of MnFe2O4 were Fe3O4 and MnO, in good agreement with the related thermodynamic simulation. The obtained MnO was beneficial to stabilize the reduced MnFe2O4 and avoid serious sintering, although the oxygen in MnO was not fully utilized. Meanwhile, most sulfur present in LZ coal was converted to solid MnS during LZ reaction with MnFe2O4, which was further oxidized to MnSO4. Finally, the formation of both MnS and such manganese silicates as Mn2SiO4 and MnSiO3 should be addressed to ensure the full regeneration of the reduced MnFe2O4. Copyright © 2014 The Research Centre for Eco-Environmental Sciences, Chinese Academy of Sciences. Published by Elsevier B.V. All rights reserved.

40 CFR 721.1800 - 3,3′,5,5′-Tetra-methyl-bi-phenyl-4,4′-diol.

Code of Federal Regulations, 2012 CFR

2012-07-01

... (CONTINUED) TOXIC SUBSTANCES CONTROL ACT SIGNIFICANT NEW USES OF CHEMICAL SUBSTANCES Significant New Uses for Specific Chemical Substances § 721.1800 3,3′,5,5′-Tetra-methyl-bi-phenyl-4,4′-diol. (a) Chemical substances and significant new uses subject to reporting. (1) The chemical substance identified as 3,3′,5,5...

40 CFR 721.1800 - 3,3′,5,5′-Tetra-methyl-bi-phenyl-4,4′-diol.

Code of Federal Regulations, 2011 CFR

2011-07-01

... (CONTINUED) TOXIC SUBSTANCES CONTROL ACT SIGNIFICANT NEW USES OF CHEMICAL SUBSTANCES Significant New Uses for Specific Chemical Substances § 721.1800 3,3′,5,5′-Tetra-methyl-bi-phenyl-4,4′-diol. (a) Chemical substances and significant new uses subject to reporting. (1) The chemical substance identified as 3,3′,5,5...

40 CFR 721.1800 - 3,3′,5,5′-Tetra-methyl-bi-phenyl-4,4′-diol.

Code of Federal Regulations, 2014 CFR

2014-07-01

... (CONTINUED) TOXIC SUBSTANCES CONTROL ACT SIGNIFICANT NEW USES OF CHEMICAL SUBSTANCES Significant New Uses for Specific Chemical Substances § 721.1800 3,3′,5,5′-Tetra-methyl-bi-phenyl-4,4′-diol. (a) Chemical substances and significant new uses subject to reporting. (1) The chemical substance identified as 3,3′,5,5...

40 CFR 721.1800 - 3,3′,5,5′-Tetra-methyl-bi-phenyl-4,4′-diol.

Code of Federal Regulations, 2013 CFR

2013-07-01

... (CONTINUED) TOXIC SUBSTANCES CONTROL ACT SIGNIFICANT NEW USES OF CHEMICAL SUBSTANCES Significant New Uses for Specific Chemical Substances § 721.1800 3,3′,5,5′-Tetra-methyl-bi-phenyl-4,4′-diol. (a) Chemical substances and significant new uses subject to reporting. (1) The chemical substance identified as 3,3′,5,5...

40 CFR 721.1800 - 3,3′,5,5′-Tetra-methyl-bi-phenyl-4,4′-diol.

Code of Federal Regulations, 2010 CFR

2010-07-01

... (CONTINUED) TOXIC SUBSTANCES CONTROL ACT SIGNIFICANT NEW USES OF CHEMICAL SUBSTANCES Significant New Uses for Specific Chemical Substances § 721.1800 3,3′,5,5′-Tetra-methyl-bi-phenyl-4,4′-diol. (a) Chemical substances and significant new uses subject to reporting. (1) The chemical substance identified as 3,3′,5,5...

S3 and S4 abundances and improved chemical kinetic model for the lower atmosphere of Venus

NASA Astrophysics Data System (ADS)

Krasnopolsky, Vladimir A.

2013-07-01

Mixing ratios of S3 and S4 are obtained from reanalysis of the spectra of true absorption in the visible range retrieved by Maiorov et al. (Maiorov, B.S. et al. [2005]. Solar Syst. Res. 39, 267-282) from the Venera 11 observations. These mixing ratios are fS3 = 11 ± 3 ppt at 3-10 km and 18 ± 3 ppt at 10-19 km, fS4 = 4 ± 4 ppt at 3-10 km and 6 ± 2 ppt at 10-19 km, and show a steep decrease in both S3 and S4 above 19 km. Photolysis rates of S3 and S4 at various altitudes are calculated using the Venera 11 spectra and constant photolysis yields as free parameters. The chemical kinetic model for the Venus lower atmosphere (Krasnopolsky, V.A. [2007]. Icarus 191, 25-37) has been improved by inclusion of the S4 cycle from Yung et al. (Yung, Y.L. et al. [2009]. J. Geophys. Res. 114, E00B34), reduction of the H2SO4 and CO fluxes at the upper boundary of 47 km by a factor of 4 in accord with the recent photochemical models for the middle atmosphere, by using a closed lower boundary for OCS instead of a free parameter for this species at the surface, and some minor updates. Our model with the S4 cycle but without the SO3 + 2 OCS reaction suggested by Krasnopolsky and Pollack (Krasnopolsky, V.A., Pollack, J.B. [1994]. Icarus 109, 58-78) disagrees with the observations of OCS, CO, S3, and S4. However, inclusion of the S4 cycle improves the model fit to all observational constraints. The best-fit activation energy of 7800 K for thermolysis of S4 supports the S4 enthalpy from Mills (Mills, K.C. [1974]. Thermodynamic Data for Inorganic Sulfides, Selenides and Tellurides. Butterworths, London). Chemistry of the Venus lower atmosphere is initiated by disequilibrium products H2SO4 and CO from the middle atmosphere, photolysis of S3 and S4, and thermochemistry in the lowest scale height. The chemistry is mostly driven by sulfur that is formed in a slow reaction SO + SO, produces OCS, and results in dramatic changes in abundances of OCS, CO, and free sulfur allotropes. The SX + OCS

Biosensor discovery of thyroxine transport disrupting chemicals

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

Marchesini, Gerardo R.; Meimaridou, Anastasia; Haasnoot, Willem

2008-10-01

Ubiquitous chemicals may interfere with the thyroid system that is essential in the development and physiology of vertebrates. We applied a surface plasmon resonance (SPR) biosensor-based screening method for the fast screening of chemicals with thyroxine (T4) transport disrupting activity. Two inhibition assays using the main thyroid hormone transport proteins, T4 binding globulin (TBG) and transthyretin (TTR), in combination with a T4-coated biosensor chip were optimized and automated for screening chemical libraries. The transport protein-based biosensor assays were rapid, high throughput and bioeffect-related. A library of 62 chemicals including the natural hormones, polychlorinated biphenyls (PCBs), polybrominated diphenylethers (PBDEs) and metabolites,more » halogenated bisphenol A (BPA), halogenated phenols, pharmaceuticals, pesticides and other potential environmentally relevant chemicals was tested with the two assays. We discovered ten new active compounds with moderate to high affinity for TBG with the TBG assay. Strikingly, the most potent binding was observed with hydroxylated metabolites of the brominated diphenyl ethers (BDEs) BDE 47, BDE 49 and BDE 99, that are commonly found in human plasma. The TTR assay confirmed the activity of previously identified hydroxylated metabolites of PCBs and PBDEs, halogenated BPA and genistein. These results show that the hydroxylated metabolites of the ubiquitous PBDEs not only target the T4 transport at the TTR level, but also, and to a great extent, at the TBG level where most of the T4 in humans is circulating. The optimized SPR biosensor-based transport protein assay is a suitable method for high throughput screening of large libraries for potential thyroid hormone disrupting compounds.« less

40 CFR 129.4 - Toxic pollutants.

Code of Federal Regulations, 2012 CFR

2012-07-01

... by the chemical name 1,2,3,4,10,10-hexachloro-6,7-epoxy-1,4,4a,5,6,7,8,8a-octahydro-1,4-endo-5,8-exo...—Endrin means the compound endrin as identified by the chemical name 1,2,3,4,10,10-hexachloro-6,7-epoxy-1...

40 CFR 129.4 - Toxic pollutants.

Code of Federal Regulations, 2010 CFR

2010-07-01

... by the chemical name 1,2,3,4,10,10-hexachloro-6,7-epoxy-1,4,4a,5,6,7,8,8a-octahydro-1,4-endo-5,8-exo...—Endrin means the compound endrin as identified by the chemical name 1,2,3,4,10,10-hexachloro-6,7-epoxy-1...

40 CFR 129.4 - Toxic pollutants.

Code of Federal Regulations, 2011 CFR

2011-07-01

... by the chemical name 1,2,3,4,10,10-hexachloro-6,7-epoxy-1,4,4a,5,6,7,8,8a-octahydro-1,4-endo-5,8-exo...—Endrin means the compound endrin as identified by the chemical name 1,2,3,4,10,10-hexachloro-6,7-epoxy-1...

Frequency Resolved Nanoscale Chemical Imaging of 4,4'-Dimercaptostilbene on Silver

DOE PAGES

El-Khoury, Patrick Z.; Ueltschi, Tyler W.; Mifflin, Amanda L.; ...

2014-11-26

Non-resonant tip-enhanced Raman images of 4,4'-dimercaptostilbene on silver reveal that different vibrational resonances of the reporter are selectively enhanced at different sites on the metal substrate. Sequentially recorded images track molecular diffusion within the diffraction-limited laser spot which illuminates the substrate. In effect, the recorded time resolved (Δt = 10 s) pixelated images (25 nm x 8 cm-1) broadcast molecule-local field interactions which take place on much finer scales.

Development of KMnO(4)-releasing composites for in situ chemical oxidation of TCE-contaminated groundwater.

PubMed

Liang, S H; Chen, K F; Wu, C S; Lin, Y H; Kao, C M

2014-05-01

The objective of this study was to develop a controlled-oxidant-release technology combining in situ chemical oxidation (ISCO) and permeable reactive barrier (PRB) concepts to remediate trichloroethene (TCE)-contaminated groundwater. In this study, a potassium permanganate (KMnO4)-releasing composite (PRC) was designed for KMnO4 release. The components of this PRC included polycaprolactone (PCL), KMnO4, and starch with a weight ratio of 1.14:2:0.96. Approximately 64% (w/w) of the KMnO4 was released from the PRC after 76 days of operation in a batch system. The results indicate that the released KMnO4 could oxidize TCE effectively. The results from a column study show that the KMnO4 released from 200 g of PRC could effectively remediate 101 pore volumes (PV) of TCE-contaminated groundwater (initial TCE concentration = 0.5 mg/L) and achieve up to 95% TCE removal. The effectiveness of the PRC system was verified by the following characteristics of the effluents collected after the PRC columns (barrier): (1) decreased TCE concentrations, (2) increased ORP and pH values, and (3) increased MnO2 and KMnO4 concentrations. The results of environmental scanning electron microscope (ESEM) analysis show that the PCL and starch completely filled up the pore spaces of the PRC, creating a composite with low porosity. Secondary micro-scale capillary permeability causes the KMnO4 release, mainly through a reaction-diffusion mechanism. The PRC developed could be used as an ISCO-based passive barrier system for plume control, and it has the potential to become a cost-effective alternative for the remediation of chlorinated solvent-contaminated groundwater. Copyright © 2014 Elsevier Ltd. All rights reserved.

Adenine specific DNA chemical sequencing reaction.

PubMed Central

Iverson, B L; Dervan, P B

1987-01-01

Reaction of DNA with K2PdCl4 at pH 2.0 followed by a piperidine workup produces specific cleavage at adenine (A) residues. Product analysis revealed the K2PdCl4 reaction involves selective depurination at adenine, affording an excision reaction analogous to the other chemical DNA sequencing reactions. Adenine residues methylated at the exocyclic amine (N6) react with lower efficiency than unmethylated adenine in an identical sequence. This simple protocol specific for A may be a useful addition to current chemical sequencing reactions. Images PMID:3671067

CON4EI: Slug Mucosal Irritation (SMI) test method for hazard identification and labelling of serious eye damaging and eye irritating chemicals.

PubMed

Adriaens, E; Guest, R; Willoughby, J A; Fochtman, P; Kandarova, H; Verstraelen, S; Van Rompay, A R

2018-06-01

Assessment of ocular irritancy is an international regulatory requirement in the safety evaluation of industrial and consumer products. Although many in vitro ocular irritation assays exist, alone they are incapable of fully categorizing chemicals. The objective of CEFIC-LRI-AIMT6-VITO CON4EI (CONsortium for in vitro Eye Irritation testing strategy) project was to develop tiered testing strategies for eye irritation assessment that can lead to complete replacement of the in vivo Draize rabbit eye test (OECD TG 405). A set of 80 reference chemicals was tested with seven test methods, one method was the Slug Mucosal Irritation (SMI) test method. The method measures the amount of mucus produced (MP) during a single 1-hour contact with a 1% and 10% dilution of the chemical. Based on the total MP, a classification (Cat 1, Cat 2, or No Cat) is predicted. The SMI test method correctly identified 65.8% of the Cat 1 chemicals with a specificity of 90.5% (low over-prediction rate for in vivo Cat 2 and No Cat chemicals). Mispredictions were predominantly unidirectional towards lower classifications with 26.7% of the liquids and 40% of the solids being underpredicted. In general, the performance was better for liquids than for solids with respectively 76.5% vs 57.1% (Cat 1), 61.5% vs 50% (Cat 2), and 87.5% vs 85.7% (No Cat) being identified correctly. Copyright © 2017 Elsevier Ltd. All rights reserved.

Properties of Nanocrystalline Cubic Silicon Carbide Thin Films Prepared by Hot-Wire Chemical Vapor Deposition Using SiH4/CH4/H2 at Various Substrate Temperatures

NASA Astrophysics Data System (ADS)

Tabata, Akimori; Komura, Yusuke; Hoshide, Yoshiki; Narita, Tomoki; Kondo, Akihiro

2008-01-01

Silicon carbide (SiC) thin films were prepared by hot-wire chemical vapor deposition from SiH4/CH4/H2 gases, and the influence of substrate temperature, Ts (104 < Ts < 434 °C), on the properties of the SiC thin films was investigated. X-ray diffraction patterns and Raman scattering spectra revealed that nanocrystalline cubic SiC (nc-3C-SiC) films grew at Ts above 187 °C, while completely amorphous films grew at Ts = 104 °C. Fourier transform infrared absorption spectra revealed that the crystallinity of the nc-3C-SiC was improved with increasing Ts up to 282 °C and remained almost unchanged with a further increase in Ts from 282 to 434 °C. The spin density was reduced monotonically with increasing Ts.

Probing the chemical interaction space governed by 4-aminosubstituted benzenesulfonamides and carbonic anhydrase isoforms.

PubMed

Rasti, Behnam; Heravi, Yeganeh Entezari

2018-06-01

Isoform diversity, critical physiological roles and involvement in major diseases/disorders such as glaucoma, epilepsy, Alzheimer's disease, obesity, and cancers have made carbonic anhydrase (CA), one of the most interesting case studies in the field of computer aided drug design. Since applying non-selective inhibitors can result in major side effects, there have been considerable efforts so far to achieve selective inhibitors for different isoforms of CA. Using proteochemometrics approach, the chemical interaction space governed by a group of 4-amino-substituted benzenesulfonamides and human CAs has been explored in the present study. Several validation methods have been utilized to assess the validity, robustness and predictivity power of the proposed proteochemometric model. Our model has offered major structural information that can be applied to design new selective inhibitors for distinct isoforms of CA. To prove the applicability of the proposed model, new compounds have been designed based on the offered discriminative structural features.

In vitro cytotoxicity assessment of a West Virginia chemical spill mixture involving 4-methylcyclohexanemethanol and propylene glycol phenyl ether.

PubMed

Han, Alice A; Fabyanic, Emily B; Miller, Julie V; Prediger, Maren S; Prince, Nicole; Mouch, Julia A; Boyd, Jonathan

2017-04-01

Thousands of gallons of industrial chemicals, crude 4-methylcyclohexanemethanol (MCHM) and propylene glycol phenyl ether (PPh), leaked from industrial tanks into the Elk River in Charleston, West Virginia, USA, on January 9, 2014. A considerable number of people were reported to exhibit symptoms of chemical exposure and an estimated 300,000 residents were advised not to use or drink tap water. At the time of the spill, the existing toxicological data of the chemicals were limited for a full evaluation of the health risks, resulting in concern among those in the impacted regions. In this preliminary study, we assessed cell viability and plasma membrane degradation following a 24-h exposure to varying concentrations (0-1000 μM) of the two compounds, alone and in combination. Evaluation of different cell lines, HEK-293 (kidney), HepG2 (liver), H9c2 (heart), and GT1-7 (brain), provided insight regarding altered cellular responses in varying organ systems. Single exposure to MCHM or PPh did not affect cell viability, except at doses much higher than the estimated exposure levels. Certain co-exposures significantly reduced metabolic activity and increased plasma membrane degradation in GT1-7, HepG2, and H9c2 cells. These findings highlight the importance of examining co-exposures to fully understand the potential toxic effects.

15 CFR 714.4 - Amended declaration or report.

Code of Federal Regulations, 2014 CFR

2014-01-01

... chemicals exported; and (4) Source(s) of Schedule 3 chemicals imported. (c) Changes to company and plant...) BUREAU OF INDUSTRY AND SECURITY, DEPARTMENT OF COMMERCE CHEMICAL WEAPONS CONVENTION REGULATIONS ACTIVITIES INVOLVING SCHEDULE 3 CHEMICALS § 714.4 Amended declaration or report. In order for BIS to maintain...

15 CFR 714.4 - Amended declaration or report.

Code of Federal Regulations, 2012 CFR

2012-01-01

... chemicals exported; and (4) Source(s) of Schedule 3 chemicals imported. (c) Changes to company and plant...) BUREAU OF INDUSTRY AND SECURITY, DEPARTMENT OF COMMERCE CHEMICAL WEAPONS CONVENTION REGULATIONS ACTIVITIES INVOLVING SCHEDULE 3 CHEMICALS § 714.4 Amended declaration or report. In order for BIS to maintain...

15 CFR 714.4 - Amended declaration or report.

Code of Federal Regulations, 2013 CFR

2013-01-01

... chemicals exported; and (4) Source(s) of Schedule 3 chemicals imported. (c) Changes to company and plant...) BUREAU OF INDUSTRY AND SECURITY, DEPARTMENT OF COMMERCE CHEMICAL WEAPONS CONVENTION REGULATIONS ACTIVITIES INVOLVING SCHEDULE 3 CHEMICALS § 714.4 Amended declaration or report. In order for BIS to maintain...

40 CFR 721.9662 - Thieno[3,4-b]-1,4-dioxin, 2,3-dihydro- (9CI).

Code of Federal Regulations, 2010 CFR

2010-07-01

... 40 Protection of Environment 30 2010-07-01 2010-07-01 false Thieno[3,4-b]-1,4-dioxin, 2,3-dihydro... Specific Chemical Substances § 721.9662 Thieno[3,4-b]-1,4-dioxin, 2,3-dihydro- (9CI). (a) Chemical...-b]-1,4-dioxin, 2,3-dihydro- (9CI) (PMN P-95-1825; CAS No. 126213-50-1) is subject to reporting under...

Chemical chaperon 4-phenylbutyrate protects against the endoplasmic reticulum stress-mediated renal fibrosis in vivo and in vitro.

PubMed

Liu, Shing-Hwa; Yang, Ching-Chin; Chan, Ding-Cheng; Wu, Cheng-Tien; Chen, Li-Ping; Huang, Jenq-Wen; Hung, Kuan-Yu; Chiang, Chih-Kang

2016-04-19

Renal tubulointerstitial fibrosis is the common and final pathologic change of kidney in end-stage renal disease. Interesting, endoplasmic reticulum (ER) stress is known to contribute to the pathophysiological mechanisms during the development of renal fibrosis. Here, we investigated the effects of chemical chaperon sodium 4-phenylbutyrate (4-PBA) on renal fibrosis in vivo and in vitro. In a rat unilateral ureteral obstruction (UUO) model, 4-PBA mimicked endogenous ER chaperon in the kidneys and significantly reduced glucose regulated protein 78 (GRP78), CCAAT/enhancer binding protein (C/EBP) homologous protein (CHOP), activating transcription factor 4 (ATF4), and phosphorylated JNK protein expressions as well as restored spliced X-box-binding protein 1 (XBP1) expressions in the kidneys of UUO rats. 4-PBA also attenuated the increases of α-smooth muscle actin (α-SMA), connective tissue growth factor (CTGF) protein expressions, tubulointerstitial fibrosis, and apoptosis in the kidneys of UUO rats. Moreover, transforming growth factor (TGF)-β markedly increased ER stress-associated molecules, profibrotic factors, and apoptotic markers in the renal tubular cells (NRK-52E), all of which could be significantly counteracted by 4-PBA treatment. 4-PBA also diminished TGF-β-increased CTGF promoter activity and CTGF mRNA expression in NRK-52E cells. Taken together, our results indicated that 4-PBA acts as an ER chaperone to ameliorate ER stress-induced renal tubular cell apoptosis and renal fibrosis.

2,4-Dichlorophenoxyacetic acid (2,4-D)

Integrated Risk Information System (IRIS)

2,4 - Dichlorophenoxyacetic acid ( 2,4 - D ) ; CASRN 94 - 75 - 7 Human health assessment information on a chemical substance is included in the IRIS database only after a comprehensive review of toxicity data , as outlined in the IRIS assessment development process . Sections I ( Health Hazard Asses

Evidence that Chemical Chaperone 4-Phenylbutyric Acid Binds to Human Serum Albumin at Fatty Acid Binding Sites

PubMed Central

James, Joel; Shihabudeen, Mohamed Sham; Kulshrestha, Shweta; Goel, Varun; Thirumurugan, Kavitha

2015-01-01

Endoplasmic reticulum stress elicits unfolded protein response to counteract the accumulating unfolded protein load inside a cell. The chemical chaperone, 4-Phenylbutyric acid (4-PBA) is a FDA approved drug that alleviates endoplasmic reticulum stress by assisting protein folding. It is found efficacious to augment pathological conditions like type 2 diabetes, obesity and neurodegeneration. This study explores the binding nature of 4-PBA with human serum albumin (HSA) through spectroscopic and molecular dynamics approaches, and the results show that 4-PBA has high binding specificity to Sudlow Site II (Fatty acid binding site 3, subdomain IIIA). Ligand displacement studies, RMSD stabilization profiles and MM-PBSA binding free energy calculation confirm the same. The binding constant as calculated from fluorescence spectroscopic studies was found to be kPBA = 2.69 x 105 M-1. Like long chain fatty acids, 4-PBA induces conformational changes on HSA as shown by circular dichroism, and it elicits stable binding at Sudlow Site II (fatty acid binding site 3) by forming strong hydrogen bonding and a salt bridge between domain II and III of HSA. This minimizes the fluctuation of HSA backbone as shown by limited conformational space occupancy in the principal component analysis. The overall hydrophobicity of W214 pocket (located at subdomain IIA), increases upon occupancy of 4-PBA at any FA site. Descriptors of this pocket formed by residues from other subdomains largely play a role in compensating the dynamic movement of W214. PMID:26181488

Magnetorheological finishing of chemical-vapor deposited zinc sulfide via chemically and mechanically modified fluids

DOE PAGES

Salzman, Sivan; Romanofsky, Henry J.; Giannechini, Lucca J.; ...

2016-02-19

In this study, we describe the anisotropy in the material removal rate (MRR) of the polycrystalline, chemical-vapor deposited zinc sulfide (ZnS).We define the polycrystalline anisotropy via microhardness and chemical erosion tests for four crystallographic orientations of ZnS: (100), (110), (111), and (311). Anisotropy in the MRR was studied under magnetorheological finishing (MRF) conditions. Three chemically and mechanically modified magnetorheological (MR) fluids at pH values of 4, 5, and 6 were used to test the MRR variations among the four single-crystal planes. When polishing the single-crystal planes and the polycrystalline with pH 5 and pH 6MR fluids, variations were found inmore » the MRR among the four single-crystal planes and surface artifacts were observed on the polycrystalline material. When polishing the single-crystal planes and the polycrystalline with the modified MR fluid at pH 4, however, minimal variation was observed in the MRR among the four orientations and a reduction in surface artifacts was achieved on the polycrystalline material.« less

17O NMR studies on 4- and 4'-substituted chalcones and p-substituted β-nitrostyrenes

NASA Astrophysics Data System (ADS)

Boykin, D. W.; Baumstark, A. L.; Balakrishnan, P.; Perjéssy, A.; Hrnc˜iar, P.

The 17O NMR chemical shift data for 17O-enriched 4- and 4'-chalcones in toluene at 90°C and for p-substituted β-nitrostyrenes (natural abundance) in acetonitrile at 70°C are reported. The SCS (substituent chemical shift) range for the 4-chalcones p-CH 3O to p-NO 2 is 16.3 ppm; the range for the 4'-chalcones p-CH 3O to p-NO 2 is 32.4 ppm. The SCS range for the p-substituted-β-nitrostyrenes p-CH 3O to p-NO 2 is 13.2 ppm. The data for the three series gave good correlations with σ + constants, while the Dual Substitutent Parameter treatment only slightly improved the correlations using σ R+ constants. Plots of the 17O chemical shifts for both 4- and 4'-chalcones with 17O data for acetophenones and correlation of 17O chemical shift data for the β-nitrostyrenes with that of nitrobenzenes gave good correlations. Plots of the 17O data for all the three series with their respective functional group stretching frequencies gave fair correlations.

4-(2-Methyl-4-chlorophenoxy) butyric acid (MCPB)

Integrated Risk Information System (IRIS)

Integrated Risk Information System ( IRIS ) Chemical Assessment Summary U.S . Environmental Protection Agency National Center for Environmental Assessment This IRIS Summary has been removed from the IRIS database and is available for historical reference purposes . ( July 2016 ) 4 - ( 2 - Methyl - 4

Chemical, biochemical, and environmental fiber sensors III; Proceedings of the Meeting, Boston, MA, Sept. 4, 5, 1991

NASA Astrophysics Data System (ADS)

Lieberman, Robert A.

Various papers on chemical, biochemical, and environmental fiber sensors are presented. Individual topics addressed include: fiber optic pressure sensor for combustion monitoring and control, viologen-based fiber optic oxygen sensors, renewable-reagent fiber optic sensor for ocean pCO2, transition metal complexes as indicators for a fiber optic oxygen sensor, fiber optic pH measurements using azo indicators, simple reversible fiber optic chemical sensors using solvatochromic dyes, totally integrated optical measuring sensors, integrated optic biosensor for environmental monitoring, radiation dosimetry using planar waveguide sensors, optical and piezoelectric analysis of polymer films for chemical sensor characterization, source polarization effects in an optical fiber fluorosensor, lens-type refractometer for on-line chemical analysis, fiber optic hydrocarbon sensor system, chemical sensors for environmental monitoring, optical fibers for liquid-crystal sensing and logic devices, suitability of single-mode fluoride fibers for evanescent-wave sensing, integrated modules for fiber optic sensors, optoelectronic sensors based on narrowband A3B5 alloys, fiber Bragg grating chemical sensor.

The Use of Chemical-Chemical Interaction and Chemical Structure to Identify New Candidate Chemicals Related to Lung Cancer

PubMed Central

Zheng, Mingyue; Kong, Xiangyin; Huang, Tao; Cai, Yu-Dong

2015-01-01

Lung cancer causes over one million deaths every year worldwide. However, prevention and treatment methods for this serious disease are limited. The identification of new chemicals related to lung cancer may aid in disease prevention and the design of more effective treatments. This study employed a weighted network, constructed using chemical-chemical interaction information, to identify new chemicals related to two types of lung cancer: non-small lung cancer and small-cell lung cancer. Then, a randomization test as well as chemical-chemical interaction and chemical structure information were utilized to make further selections. A final analysis of these new chemicals in the context of the current literature indicates that several chemicals are strongly linked to lung cancer. PMID:26047514

[Study on the chemical constituents of Rhizoma Cyperi].

PubMed

Wu, Xi; Xia, Hou-Lin; Huang, Li-Hua; Chen, Dan-Dan; Chen, Jin-Yu; Weng, Hai-Ting

2008-07-01

To study the chemical constituents of Rhizoma Cyperi. The constituents were separated and purified by silica gel column chromatography, their structures were identified on the basis of physico-chemical properties and spectral data. Six compounds were isolated and identified as physicion (1), hexadecanoic acid (2), beta-sitosterol (3), stigmasterol (4), catenarin (5), daucosterol (6). Compounds 1, 4, 5 were isolated from this plant for the first fime.

[Chemical constituents from flowers of Chrysanthemum indicum].

PubMed

Wang, Jinyue; Chen, Dong; Liang, Lijuan; Xue, Peifeng; Tu, Pengfei

2010-03-01

To investigate the chemical constituents of the flowers of Chrysanthemum indicum. The chemical constituents were isolated by various column chromatographic methods. The structures were identified by spectral data. Twelve compounds were isolated and identified as acacetin (1), tricin (2), 2',4'-dihydroxychalcone(3), 5-hydroxy-4',7-dimethoxyflavon(4),7hydroxyflavonone (5), isorhamnetin (6),5,6,7-trihydroxy- 3',4', 5'-trimethoxyflanon (7 ), quercetin (8) , (3 beta, 5 alpha, 6 beta, 7 beta, 14 beta)-eudesmen-3,5,6,11-tetrol (9), syringaresinol (10), liriodendrin (11), and genkwanin (12). Compounds 3-7, 10-12 were isolated from this species for the first time, and compounds 3, 5, 7, 10, 11 were obtained from genus Chrysanthemum for the first time.

A Versatile Low Temperature Synthetic Route to Zintl Phase Precursors: Na4Si4, Na4Ge4 and K4Ge4 as Examples

PubMed Central

Ma, Xuchu; Xu, Fen; Atkins, Tonya; Goforth, Andrea M.; Neiner, Doinita; Navrotsky, Alexandra; Kauzlarich, Susan M.

2010-01-01

Na4Si4 and Na4Ge4 are ideal chemical precursors for inorganic clathrate structures, clusters, and nanocrystals. The monoclinic Zintl phases, Na4Si4 and Na4Ge4, contain isolated homo-tetrahedranide [Si4]4− and [Ge4]4− clusters surrounded by alkali metal cations. In this study, a simple scalable route has been applied to prepare Zintl phases of composition Na4Si4 and Na4Ge4 using the reaction between NaH and Si or Ge at low temperature (420 °C for Na4Si4 and 270 °C for Na4Ge4). The method was also applied to K4Ge4, using KH and Ge as raw materials, to show the versatility of this approach. The influence of specific reaction conditions on the purity of these Zintl phases has been studied by controlling five factors: the method of reagent mixing (manual or ball milled), the stoichiometry between raw materials, the reaction temperature, the heating time and the gas flow rate. Moderate ball-milling and excess NaH or KH facilitate the formation of pure Na4Si4, Na4Ge4 or K4Ge4 at 420 °C (Na4Si4) or 270 °C (both M4Ge4 compounds, M = Na, K). TG/DSC analysis of the reaction of NaH and Ge indicates that ball milling reduces the temperature for reaction and confirms the formation temperature. This method provides large quantities of high quality Na4Si4 and Na4Ge4 without the need for specialized laboratory equipment, such as Schlenk lines, niobium/tantalum containers, or an arc welder, thereby expanding the accessibility and chemical utility of these phases by making them more convenient to prepare. This new synthetic method may also be extended to lithium-containing Zintl phases (LiH is commercially available) as well as to alkali metal-tetrel Zintl compounds of other compositions, e.g. K4Ge9. PMID:19921060

Characterization of a chemical artifact in the liquid chromatographic determination of 3-butyn-2-one using the 2,4-dinitrophenylhydrazine method.

PubMed

Vogel, M; Pötter, W; Karst, U

2000-07-21

This study reports the identification of a chemical artifact occurring in the liquid chromatographic analysis of 3-butyn-2-one by means of the 2,4-dinitrophenylhydrazine (DNPH) method. Besides the expected derivatization reaction to the corresponding butynone DNPhydrazone, a rearrangement was observed, thus leading to the formation of 3-methyl-1-(2',4'-dinitrophenyl)pyrazol (DNPP). Although the rearrangement product and the hydrazone can easily be separated by means of liquid chromatography, problems arise from coelution of the pyrazol with the formaldehyde DNPhydrazone. Identification of the artifact by means of UV-Vis spectroscopy using dual wavelength or diode array detection is discussed.

Fabrication of solar cells based on Cu2ZnSnS4 prepared from Cu2SnS3 synthesized using a novel chemical procedure

NASA Astrophysics Data System (ADS)

Correa, John M.; Becerra, Raúl A.; Ramírez, Asdrubal A.; Gordillo, Gerardo

2016-11-01

Solar cells based on kesterite-type Cu2ZnSnS4 (CZTS) thin films were fabricated using a chemical route to prepare the CZTS films, consisting in sequential deposition of Cu2SnS3 (CTS) and ZnS thin films followed by annealing at 550 °C in nitrogen atmosphere. The CTS compound was prepared in a one-step process using a novel chemical procedure consisting of simultaneous precipitation of Cu2S and SnS2 performed by diffusion membranes assisted CBD (chemical bath deposition) technique. Diffusion membranes were used to optimize the kinetic growth through a moderate control of release of metal ions into the work solution. As the conditions for the formation in one step of the Cu2SnS3 compound have not yet been reported in literature, special emphasis was put on finding the parameters that allow growing the Cu2SnS3 thin films by simultaneous precipitation of Cu2S and SnS2. For that, we propose a methodology that includes numerical solution of the equilibrium equations that were established through a study of the chemical equilibrium of the system SnCl2, Na3C6H5O7·2H2O, CuCl2 and Na2S2O3·5H2O. The formation of thin films of CTS and CZTS free of secondary phases grown with a stoichiometry close to that corresponding to the Cu2SnS3 and Cu2ZnSnS4 phases, was verified through measurements of X-ray diffraction (XRD) and Raman spectroscopy. Solar cell with an efficiency of 4.2%, short circuit current of 16.2 mA/cm2 and open-circuit voltage of 0.49 V was obtained.

40 CFR 721.5252 - 2-Naphthalenecarboxylic acid, 4,4′-methylenebis [3-hydroxy-, zinc salt.

Code of Federal Regulations, 2011 CFR

2011-07-01

...-methylenebis [3-hydroxy-, zinc salt. 721.5252 Section 721.5252 Protection of Environment ENVIRONMENTAL...′-methylenebis [3-hydroxy-, zinc salt. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as 2-Naphthalenecarboxylic acid, 4,4′-methylenebis [3-hydroxy-, zinc...

40 CFR 721.5252 - 2-Naphthalenecarboxylic acid, 4,4′-methylenebis [3-hydroxy-, zinc salt.

Code of Federal Regulations, 2010 CFR

2010-07-01

...-methylenebis [3-hydroxy-, zinc salt. 721.5252 Section 721.5252 Protection of Environment ENVIRONMENTAL...′-methylenebis [3-hydroxy-, zinc salt. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as 2-Naphthalenecarboxylic acid, 4,4′-methylenebis [3-hydroxy-, zinc...

Characterization of Carbon-Contaminated B4C-Coated Optics after Chemically Selective Cleaning with Low-Pressure RF Plasma.

PubMed

Moreno Fernández, H; Rogler, D; Sauthier, G; Thomasset, M; Dietsch, R; Carlino, V; Pellegrin, E

2018-01-22

Boron carbide (B 4 C) is one of the few materials that is expected to be most resilient with respect to the extremely high brilliance of the photon beam generated by free electron lasers (FELs) and is thus of considerable interest for optical applications in this field. However, as in the case of many other optics operated at light source facilities, B 4 C-coated optics are subject to ubiquitous carbon contaminations. Carbon contaminations represent a serious issue for the operation of FEL beamlines due to severe reduction of photon flux, beam coherence, creation of destructive interference, and scattering losses. A variety of B 4 C cleaning technologies were developed at different laboratories with varying success. We present a study regarding the low-pressure RF plasma cleaning of carbon contaminated B 4 C test samples via inductively coupled O 2 /Ar, H 2 /Ar, and pure O 2 RF plasma produced following previous studies using the same ibss GV10x downstream plasma source. Results regarding the chemistry, morphology as well as other aspects of the B 4 C optical coating before and after the plasma cleaning are reported. We conclude that among the above plasma processes only plasma based on pure O 2 feedstock gas exhibits the required chemical selectivity for maintaining the integrity of the B 4 C optical coatings.

Chemical Effects on Vegetation Detectable in Optical Bands 350-2500 nm

DTIC Science & Technology

2008-03-31

Environmental stresses 2 3.4 Application of toxic industrial chemicals (TICs) 4 4. Spectral data and ancillary data 6 4.1 Data...experiments listed as H2O. 4 3.4 Application of toxic industrial chemicals (TICs) We exposed plant species to the following five TICs: ammonia...exposure (i.e. fumigation) of whole plants as the exclusive method of application of TICs, since this is directly relevant to the field situation

[Studies on chemical constituents from seeds of Euryale ferox].

PubMed

Sun, Hai-lin; Zhang, Ya-qiong; Xie, Xiao-yan; Che, Yan-yun

2014-11-01

To study the chemical constituents from the seeds of Euryale ferox. The chemical constituents were isolated by silica gel column, Sephadex LH-20 and their structures were identified by physico-chemical and spectral analysis. Seven compounds were purified from the 95% ethanol extract. These constituents were elucidated as protocatechuic acid (1), gallic acid (2), gallic acid ethyl ester(3),5 ,7-dihydroxychromone(4), β-sitosterol(5), daucosterol(6), and 5,7-dihydroxy-6,4'-dimethoxyflavone(7), respectively. All compounds are isolated from this plant for the first time.

40 CFR 180.437 - Methyl 2-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-p-toluate and methyl 6-(4-isopropyl-4...

Code of Federal Regulations, 2010 CFR

2010-07-01

... (CONTINUED) PESTICIDE PROGRAMS TOLERANCES AND EXEMPTIONS FOR PESTICIDE CHEMICAL RESIDUES IN FOOD Specific... for the combined residues of the herbicide methyl 2-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-p...

[Chemical constituents from Ajuga nipponensis].

PubMed

He, Gui-xia; Liang, Xiao-lan; Ouyang, Wen; Yi, Gang-qiang; Li, Yun-yao; Zhao, Jian-ping; Ikhlas, Khan

2013-12-01

To study the chemical constituents of Ajuga nipponensis. The chemical constituents were isolated by repeated silica gel column chromatography and their structures were elucidated by phyisochemical properties and spectral analysis. Ten compounds were isolated and identified as:hexadecanoic acid(1), ajuforrestin A(2), beta-sitosterol(3), acacetin(4), apigenin(5), ajugamacrin B(6), ursolic acid(7), beta-ecdysone(8), 8-acetylharpagide(9) and daucosterol(10). Compounds 1-7 and 10 are isolated from this plant for the first time.

(CaO)nIrO2 (n = 1, 2, 4) family: Chemical scissors effects of CaO on structural characteristics correlated to physical properties. Ab initio study

NASA Astrophysics Data System (ADS)

Matar, Samir F.; Etourneau, Jean

2017-11-01

Based on crystal chemistry analysis within Ca-Ir-O ternary, the generic (CaO)nIrO2 formula leading to CaIrO3 for n = 1, Ca2IrO4 for n = 2 and Ca4IrO6 for n = 4 actual chemical compounds show significant structural changes regarding the spatial arrangement of IrO6 octahedra whereby increasing amounts of CaO act as 'chemical scissor' decreasing the dimensionality of stacking octahedra from 3D (IrO2) to 0D (Ca4IrO6). This is accompanied by changes in the electronic structure investigated within density functional theory. Such changes are particularly exhibited by linear increase of Ir density of states at the Fermi level revealing increasing localization of d states with crystal field effects. Eventually only for Ca4IrO6 a magnetic instability occurs in non magnetic configuration. Spin polarized calculations lead to development of small magnitude but finite magnetization on Ir with M 0.50 μB totally polarized along minority spin channel ↓.

CON4EI: Development of testing strategies for hazard identification and labelling for serious eye damage and eye irritation of chemicals.

PubMed

Adriaens, E; Verstraelen, S; Alépée, N; Kandarova, H; Drzewiecka, A; Gruszka, K; Guest, R; Willoughby, J A; Van Rompay, A R

2018-06-01

Assessment of acute eye irritation potential is part of the international regulatory requirements for safety testing of chemicals. In the last decades, many efforts have been made in the search for alternative methods to replace the regulatory in vivo Draize rabbit eye test (OECD TG 405). Success in terms of complete replacement of the regulatory in vivo Draize rabbit eye test has not yet been achieved. The main objective of the CEFIC-LRI-AIMT6-VITO CON4EI (CONsortium for in vitro Eye Irritation testing strategy) project was to develop tiered testing strategies for serious eye damage and eye irritation assessment that can lead to complete replacement of OECD TG 405. A set of 80 reference chemicals (e.g. balanced by important driver of classification and physical state), was tested with seven test methods. Based on the results of this project, three different strategies were suggested. We have provided a standalone (EpiOcular ET-50), a two-tiered and three-tiered strategy, that can be used to distinguish between Cat 1 and Cat 2 chemicals and chemicals that do not require classification (No Cat). The two-tiered and three-tiered strategies use an RhCE test method (EpiOcular EIT or SkinEthic™ EIT) at the bottom (identification No Cat) in combination with the BCOP LLBO (two-tiered strategy) or BCOP OP-KIT and SMI (three-tiered strategy) at the top (identification Cat 1). For our proposed strategies, 71.1% - 82.9% Cat 1, 64.2% - 68.5% Cat 2 and ≥80% No Cat chemicals were correctly identified. Also, similar results were obtained for the Top-Down and Bottom-Up approach. Copyright © 2017 Elsevier Ltd. All rights reserved.

Toxicokinetic Triage for Environmental Chemicals.

PubMed

Wambaugh, John F; Wetmore, Barbara A; Pearce, Robert; Strope, Cory; Goldsmith, Rocky; Sluka, James P; Sedykh, Alexander; Tropsha, Alex; Bosgra, Sieto; Shah, Imran; Judson, Richard; Thomas, Russell S; Setzer, R Woodrow

2015-09-01

Toxicokinetic (TK) models link administered doses to plasma, blood, and tissue concentrations. High-throughput TK (HTTK) performs in vitro to in vivo extrapolation to predict TK from rapid in vitro measurements and chemical structure-based properties. A significant toxicological application of HTTK has been "reverse dosimetry," in which bioactive concentrations from in vitro screening studies are converted into in vivo doses (mg/kg BW/day). These doses are predicted to produce steady-state plasma concentrations that are equivalent to in vitro bioactive concentrations. In this study, we evaluate the impact of the approximations and assumptions necessary for reverse dosimetry and develop methods to determine whether HTTK tools are appropriate or may lead to false conclusions for a particular chemical. Based on literature in vivo data for 87 chemicals, we identified specific properties (eg, in vitro HTTK data, physico-chemical descriptors, and predicted transporter affinities) that correlate with poor HTTK predictive ability. For 271 chemicals we developed a generic HT physiologically based TK (HTPBTK) model that predicts non-steady-state chemical concentration time-courses for a variety of exposure scenarios. We used this HTPBTK model to find that assumptions previously used for reverse dosimetry are usually appropriate, except most notably for highly bioaccumulative compounds. For the thousands of man-made chemicals in the environment that currently have no TK data, we propose a 4-element framework for chemical TK triage that can group chemicals into 7 different categories associated with varying levels of confidence in HTTK predictions. For 349 chemicals with literature HTTK data, we differentiated those chemicals for which HTTK approaches are likely to be sufficient, from those that may require additional data. Published by Oxford University Press on behalf of Society of Toxicology 2015. This work is written by US Government employees and is in the public

Toxicokinetic Triage for Environmental Chemicals

PubMed Central

Wambaugh, John F.; Wetmore, Barbara A.; Pearce, Robert; Strope, Cory; Goldsmith, Rocky; Sluka, James P.; Sedykh, Alexander; Tropsha, Alex; Bosgra, Sieto; Shah, Imran; Judson, Richard; Thomas, Russell S.; Woodrow Setzer, R.

2015-01-01

Toxicokinetic (TK) models link administered doses to plasma, blood, and tissue concentrations. High-throughput TK (HTTK) performs in vitro to in vivo extrapolation to predict TK from rapid in vitro measurements and chemical structure-based properties. A significant toxicological application of HTTK has been “reverse dosimetry,” in which bioactive concentrations from in vitro screening studies are converted into in vivo doses (mg/kg BW/day). These doses are predicted to produce steady-state plasma concentrations that are equivalent to in vitro bioactive concentrations. In this study, we evaluate the impact of the approximations and assumptions necessary for reverse dosimetry and develop methods to determine whether HTTK tools are appropriate or may lead to false conclusions for a particular chemical. Based on literature in vivo data for 87 chemicals, we identified specific properties (eg, in vitro HTTK data, physico-chemical descriptors, and predicted transporter affinities) that correlate with poor HTTK predictive ability. For 271 chemicals we developed a generic HT physiologically based TK (HTPBTK) model that predicts non-steady-state chemical concentration time-courses for a variety of exposure scenarios. We used this HTPBTK model to find that assumptions previously used for reverse dosimetry are usually appropriate, except most notably for highly bioaccumulative compounds. For the thousands of man-made chemicals in the environment that currently have no TK data, we propose a 4-element framework for chemical TK triage that can group chemicals into 7 different categories associated with varying levels of confidence in HTTK predictions. For 349 chemicals with literature HTTK data, we differentiated those chemicals for which HTTK approaches are likely to be sufficient, from those that may require additional data. PMID:26085347

Field emission properties of nano-structured cobalt ferrite (CoFe2O4) synthesized by low-temperature chemical method

NASA Astrophysics Data System (ADS)

Ansari, S. M.; Suryawanshi, S. R.; More, M. A.; Sen, Debasis; Kolekar, Y. D.; Ramana, C. V.

2018-06-01

We report on the field-emission properties of structure-morphology controlled nano-CoFe2O4 (CFO) synthesized via a simple and low-temperature chemical method. Structural analyses indicate that the spongy-CFO (approximately, 2.96 nm) is nano-structured, spherical, uniformly-distributed, cubic-structured and porous. Field emission studies reveal that CFO exhibit low turn-on field (4.27 V/μm) and high emission current-density (775 μA/cm2) at a lower applied electric field of 6.80 V/μm. In addition, extremely good emission current stability is obtained at a pre-set value of 1 μA and high emission spot-density over large area (2 × 2 cm2) suggesting the applicability of these materials for practical applications in vacuum micro-/nano-electronics.

4,4\\'-Methylene bis(N,N\\'-dimethyl)aniline

Integrated Risk Information System (IRIS)

4,4 ' - Methylene bis ( N , N ' - dimethyl ) aniline ; CASRN 101 - 61 - 1 Human health assessment information on a chemical substance is included in the IRIS database only after a comprehensive review of toxicity data , as outlined in the IRIS assessment development process . Sections I ( Health Haz

Biodegradation of Jet Fuel-4 (JP-4) in Sequencing Batch Reactors

DTIC Science & Technology

1992-06-01

nalw~eo %CUMENTATION PAGE__ _ _ _ _ _ _ _ _O 74S Ab -A258 020 L AW POi~W6 DATI .~ TYP AIMqm ,-& 0 U. glbs A~ I ma"&LFUN Mu BIODEGRADATION OF JET FUEL...Specific Objectives of This Proposal Are: 1. To assess the ability of C. resinae , P. chrysosporium and selected bacterial consortia to degrade individual...chemical components of JP-4. 2. To develop a sequencing batch reactor that utilizes C. resinae to degrade chemical components of JP-4 in contaminated

Direct Correlations of Grain Boundary Potentials to Chemical States and Dielectric Properties of Doped CaCu3Ti4O12 Thin Films.

PubMed

Cho, Ahra; Han, Chan Su; Kang, Meenjoo; Choi, Wooseok; Lee, Jihwan; Jeon, Jaecheol; Yu, Sujae; Jung, Ye Seul; Cho, Yong Soo

2018-05-09

Colossal dielectric constant CaCu 3 Ti 4 O 12 has been recognized as one of the rare materials having intrinsic interfacial polarization and thus unusual dielectric characteristics, in which the electrical state of the grain boundary is critical. Here, the direct correlation between the grain boundary potential and relative permittivity is proposed for the CaCu 3 Ti 4 O 12 thin films doped with Zn, Ga, Mn, and Ag as characterized by Kelvin probe force microscopy. The dopants are intended to provide the examples of variable grain boundary potentials that are driven by chemical states including Cu + , Ti 3+ , and oxygen vacancy. Grain boundary potential is nearly linearly proportional to the dielectric constant. This effect is attributed to the increased charge accumulation near the grain boundary, depending on the choice of the dopant. As an example, 1 mol % Ag-doped CaCu 3 Ti 4 O 12 thin films demonstrate the best relative permittivity as associated with a higher grain boundary potential of 120.3 mV compared with 82.6 mV for the reference film. The chemical states across grain boundaries were further verified by using spherical aberration-corrected scanning transmission electron microscopy with the simultaneous electron energy loss spectroscopy.

40 CFR 721.5252 - 2-Naphthalenecarboxylic acid, 4,4′-methylenebis [3-hydroxy-, zinc salt.

Code of Federal Regulations, 2013 CFR

2013-07-01

... 40 Protection of Environment 32 2013-07-01 2013-07-01 false 2-Naphthalenecarboxylic acid, 4,4â²-methylenebis [3-hydroxy-, zinc salt. 721.5252 Section 721.5252 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) TOXIC SUBSTANCES CONTROL ACT SIGNIFICANT NEW USES OF CHEMICAL SUBSTANCES Significant New Uses for Specific Chemical...

40 CFR 721.5252 - 2-Naphthalenecarboxylic acid, 4,4′-methylenebis [3-hydroxy-, zinc salt.

Code of Federal Regulations, 2014 CFR

2014-07-01

... 40 Protection of Environment 31 2014-07-01 2014-07-01 false 2-Naphthalenecarboxylic acid, 4,4â²-methylenebis [3-hydroxy-, zinc salt. 721.5252 Section 721.5252 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) TOXIC SUBSTANCES CONTROL ACT SIGNIFICANT NEW USES OF CHEMICAL SUBSTANCES Significant New Uses for Specific Chemical...

40 CFR 721.5252 - 2-Naphthalenecarboxylic acid, 4,4′-methylenebis [3-hydroxy-, zinc salt.

Code of Federal Regulations, 2012 CFR

2012-07-01

... 40 Protection of Environment 32 2012-07-01 2012-07-01 false 2-Naphthalenecarboxylic acid, 4,4â²-methylenebis [3-hydroxy-, zinc salt. 721.5252 Section 721.5252 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) TOXIC SUBSTANCES CONTROL ACT SIGNIFICANT NEW USES OF CHEMICAL SUBSTANCES Significant New Uses for Specific Chemical...

A new low temperature solid modification in 1-isothiocyanato-4-(trans-4-propylcyclohexyl)benzene (3CHBT) probed by Raman spectroscopy and quantum chemical calculations

NASA Astrophysics Data System (ADS)

Vikram, K.; Singh, Ranjan K.; Gupta, Satyendra Nath

2018-02-01

Raman spectra of 1-isothiocyanato-4-(trans 4-propylcyclohexyl)benzene (3CHBT) were studied in the region, 1450-2300 cm- 1 at twenty two different temperatures in the range, 83-293 K in cooling and heating cycles. All bands in this region were critically evaluated in term of linewidth, peak position and relative intensity. Raman bands at 2085 cm- 1 and 2120 cm- 1 shows clear evidence of a solid modification through anomaly in temperature dependence peak positions and linewidths variation in the temperature range 173-203 K. A detailed analysis of the variation of the linewidth and peak position of the two component bands leads to the conclusion that the molecular/dimer arrangement in crystalline packing changed between 173 K and 203 K. This solid modification was also analyzed at the molecular level. The 2085 cm- 1 and 2120 cm- 1 bands were corresponded as parallel and anti-parallel dimers of 3CHBT, which are identified as dimer I (D1) and dimer II (D2), respectively. The structures of both the dimers have been optimized by quantum chemical calculations employing density functional theoretic (DFT) methods.

Systematic chemical-genetic and chemical-chemical interaction datasets for prediction of compound synergism

PubMed Central

Wildenhain, Jan; Spitzer, Michaela; Dolma, Sonam; Jarvik, Nick; White, Rachel; Roy, Marcia; Griffiths, Emma; Bellows, David S.; Wright, Gerard D.; Tyers, Mike

2016-01-01

The network structure of biological systems suggests that effective therapeutic intervention may require combinations of agents that act synergistically. However, a dearth of systematic chemical combination datasets have limited the development of predictive algorithms for chemical synergism. Here, we report two large datasets of linked chemical-genetic and chemical-chemical interactions in the budding yeast Saccharomyces cerevisiae. We screened 5,518 unique compounds against 242 diverse yeast gene deletion strains to generate an extended chemical-genetic matrix (CGM) of 492,126 chemical-gene interaction measurements. This CGM dataset contained 1,434 genotype-specific inhibitors, termed cryptagens. We selected 128 structurally diverse cryptagens and tested all pairwise combinations to generate a benchmark dataset of 8,128 pairwise chemical-chemical interaction tests for synergy prediction, termed the cryptagen matrix (CM). An accompanying database resource called ChemGRID was developed to enable analysis, visualisation and downloads of all data. The CGM and CM datasets will facilitate the benchmarking of computational approaches for synergy prediction, as well as chemical structure-activity relationship models for anti-fungal drug discovery. PMID:27874849

4,4'-Dichlorodiphenyltrichloroethane (DDT) and 4,4'-dichlorodiphenyldichloroethylene (DDE) inhibit myogenesis in C2C12 myoblasts.

PubMed

Kim, Jonggun; Park, Min Young; Kim, Yoo; Yoon, Kyong Sup; Clark, John Marshall; Park, Yeonhwa; Whang, Kwang-Youn

2017-12-01

Most countries have banned the use of 4,4'-dichlorodiphenyltrichloroethane (DDT). However, owing to its extremely high lipophilic characteristics, DDT and its metabolite 4,4'-dichlorodiphenyldichloroethylene (DDE) are ubiquitous in the environment and in many types of food. The positive correlation between exposure to insecticides, including DDT and DDE, and weight gain, resulting in impaired energy metabolism in offspring following perinatal DDT and DDE exposure, was previously reported. Therefore the influence of DDT and DDE on myogenesis using C2C12 myoblasts was investigated in this study. DDT and DDE decreased myotube formation dose- and time-dependently. Among myogenic regulatory factors, DDT and DDE mainly decreased MyoD1 and Myf5 expression. DDT and DDE treatment also altered Myostatin expression, phosphorylation of protein kinase B, p70 ribosomal protein S6 kinase, forkhead box O protein 3 and mammalian target of rapamycin, resulting in attenuation of myotube formation. These results may have significant implications for understanding the effects of developmental exposure of DDT and DDE on myogenesis and development of obesity and type 2 diabetes later in life. © 2017 Society of Chemical Industry. © 2017 Society of Chemical Industry.

Chemically enhanced in situ recovery

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

Sale, T.; Pitts, M.; Wyatt, K.

1996-08-01

Chemically enhanced recovery is a promising alternative to current technologies for management of subsurface releases of organic liquids. Through the inclusion of surfactants, solvents, polymers, and/or alkaline agents to a waterflood, the transport of targeted organic compounds can be increased and rates of recovery enhanced. By far, the vast majority of work done in the field of chemically enhanced recovery has been at a laboratory scale. The following text focuses on chemically enhanced recovery from a field application perspective with emphasis given to chlorinated solvents in a low permeability setting. While chlorinated solvents are emphasized, issues discussed are also relevantmore » to organic liquids less dense than water such as petroleum products. Topics reviewed include: (1) Description of technology; (2) General technology considerations; (3) Low permeability media considerations; (4) Cost and reliability considerations; (5) Commercial availability; and (6) Case histories. Through this paper an appreciation is developed of both the potential and limitations of chemically enhanced recovery. Excluded from the scope of this paper is the in situ destruction of organic compounds through processes such as chemical or biological oxidation, chemically enhanced recovery of inorganic compounds, and ex situ soil treatment processes. 11 refs., 2 figs., 1 tab.« less

Degradation effect of diepoxide fixation on porcine endogenous retrovirus DNA in heart valves: molecular aspects.

PubMed

Cyganek-Niemiec, Aleksandra; Strzalka-Mrozik, Barbara; Pawlus-Lachecka, Lucyna; Wszolek, Jolanta; Adamska, Jolanta; Kudrjavtseva, Julia; Zhuravleva, Irina; Kimsa, Malgorzata; Okla, Hubert; Kimsa, Magdalena; Gudek, Agnieszka; Mazurek, Urszula

2012-01-01

Xenotransplantations of porcine cells, tissues, and organs involve a risk of zoonotic viral infections in recipients, including by porcine endogenous retroviruses (PERVs), which are embedded the genome of all pigs. An appropriate preparation of porcine heart valves for transplantation can prevent retroviral infection. Therefore, the present study focuses on the effect of epoxy compounds and glutaraldehyde on the PERV presence in porcine heart valves prepared for clinical use. Porcine aortic heart valves were fixed with ethylene glycol diglycidyl ether (EDGE) at 5 °C and 25 °C as well as with glutaraldehyde (GA) for 4 weeks. Salting out was used to isolate genomic DNA from native as well as EDGE- and GA-fixed fragments of valves every week. Quantification of PERV-A, PERV-B, and PERV-C DNA was performed by real-time quantitative polymerase chain reaction (QPCR). All subtypes of PERVs were detected in native porcine aortic heart valves. The reduction of the PERV-A, PERV-B, and PERV-C DNA copy numbers was observed in the heart valves which were EDGE-fixed at both temperatures, and in GA-fixed ones in the following weeks. After 7 and 14 days of EDGE cross-linking, significant differences between the investigated temperatures were found for the number of PERV-A and PERV-B copies. PERV DNA was completely degraded within the first week of EDGE fixation at 25 °C. EDGE fixation induces complete PERV genetic material degradation in porcine aortic heart valves. This suggests that epoxy compounds may be alternatively used in the preparation of bioprosthetic heart valves in future.

Chemical release module facility

NASA Technical Reports Server (NTRS)

Reasoner, D. L.

1980-01-01

The chemical release module provides the capability to conduct: (1) thermite based metal vapor releases; (2) pressurized gas releases; (3) dispersed liquid releases; (4) shaped charge releases from ejected submodules; and (5) diagnostic measurements with pi supplied instruments. It also provides a basic R-F and electrical system for: (1) receiving and executing commands; (2) telemetering housekeeping data; (3) tracking; (4) monitoring housekeeping and control units; and (5) ultrasafe disarming and control monitoring.

High energy chemical laser system

DOEpatents

Gregg, D.W.; Pearson, R.K.

1975-12-23

A high energy chemical laser system is described wherein explosive gaseous mixtures of a reducing agent providing hydrogen isotopes and interhalogen compounds are uniformly ignited by means of an electrical discharge, flash- photolysis or an electron beam. The resulting chemical explosion pumps a lasing chemical species, hydrogen fluoride or deuterium fluoride which is formed in the chemical reaction. The generated lasing pulse has light frequencies in the 3- micron range. Suitable interhalogen compounds include bromine trifluoride (BrF$sub 3$), bromine pentafluoride (BrF$sub 5$), chlorine monofluoride (ClF), chlorine trifluoride (ClF$sub 3$), chlorine pentafluoride (ClF$sub 5$), iodine pentafluoride (IF$sub 5$), and iodine heptafluoride (IF$sub 7$); and suitable reducing agents include hydrogen (H$sub 2$), hydrocarbons such as methane (CH$sub 4$), deuterium (D$sub 2$), and diborane (B$sub 2$H$sub 6$), as well as combinations of the gaseous compound and/or molecular mixtures of the reducing agent.

Representational Competence in Chemistry: A Comparison between Students with Different Levels of Understanding of Basic Chemical Concepts and Chemical Representations

ERIC Educational Resources Information Center

Sim, Joong Hiong; Daniel, Esther Gnanamalar Sarojini

2014-01-01

Representational competence is defined as "skills in interpreting and using representations". This study attempted to compare students' of high, medium, and low levels of understanding of (1) basic chemical concepts, and (2) chemical representations, in their representational competence. A total of 411 Form 4 science students (mean age =…

Biophysical analysis of the effect of chemical modification by 4-oxononenal on the structure, stability, and function of binding immunoglobulin protein (BiP)

PubMed Central

Shah, Dinen D.; Singh, Surinder M.; Dzieciatkowska, Monika

2017-01-01

Binding immunoglobulin protein (BiP) is a molecular chaperone important for the folding of numerous proteins, which include millions of immunoglobulins in human body. It also plays a key role in the unfolded protein response (UPR) in the endoplasmic reticulum. Free radical generation is a common phenomenon that occurs in cells under healthy as well as under stress conditions such as ageing, inflammation, alcohol consumption, and smoking. These free radicals attack the cell membranes and generate highly reactive lipid peroxidation products such as 4-oxononenal (4-ONE). BiP is a key protein that is modified by 4-ONE. In this study, we probed how such chemical modification affects the biophysical properties of BiP. Upon modification, BiP shows significant tertiary structural changes with no changes in its secondary structure. The protein loses its thermodynamic stability, particularly, that of the nucleotide binding domain (NBD) where ATP binds. In terms of function, the modified BiP completely loses its ATPase activity with decreased ATP binding affinity. However, modified BiP retains its immunoglobulin binding function and its chaperone activity of suppressing non-specific protein aggregation. These results indicate that 4-ONE modification can significantly affect the structure-function of key proteins such as BiP involved in cellular pathways, and provide a molecular basis for how chemical modifications can result in the failure of quality control mechanisms inside the cell. PMID:28886061

Ab initio/GIAO-CCSD(T) study of structures, energies, and 13C NMR chemical shifts of C4H7(+) and C5H9(+) ions: relative stability and dynamic aspects of the cyclopropylcarbinyl vs bicyclobutonium ions.

PubMed

Olah, George A; Surya Prakash, G K; Rasul, Golam

2008-07-16

The structures and energies of the carbocations C 4H 7 (+) and C 5H 9 (+) were calculated using the ab initio method. The (13)C NMR chemical shifts of the carbocations were calculated using the GIAO-CCSD(T) method. The pisigma-delocalized bisected cyclopropylcarbinyl cation, 1 and nonclassical bicyclobutonium ion, 2 were found to be the minima for C 4H 7 (+) at the MP2/cc-pVTZ level. At the MP4(SDTQ)/cc-pVTZ//MP2/cc-pVTZ + ZPE level the structure 2 is 0.4 kcal/mol more stable than the structure 1. The (13)C NMR chemical shifts of 1 and 2 were calculated by the GIAO-CCSD(T) method. Based on relative energies and (13)C NMR chemical shift calculations, an equilibrium involving the 1 and 2 in superacid solutions is most likely responsible for the experimentally observed (13)C NMR chemical shifts, with the latter as the predominant equilibrating species. The alpha-methylcyclopropylcarbinyl cation, 4, and nonclassical bicyclobutonium ion, 5, were found to be the minima for C 5H 9 (+) at the MP2/cc-pVTZ level. At the MP4(SDTQ)/cc-pVTZ//MP2/cc-pVTZ + ZPE level ion 5 is 5.9 kcal/mol more stable than the structure 4. The calculated (13)C NMR chemical shifts of 5 agree rather well with the experimental values of C 5H 9 (+).

An in vitro skin sensitization assay termed EpiSensA for broad sets of chemicals including lipophilic chemicals and pre/pro-haptens.

PubMed

Saito, Kazutoshi; Takenouchi, Osamu; Nukada, Yuko; Miyazawa, Masaaki; Sakaguchi, Hitoshi

2017-04-01

To evaluate chemicals (e.g. lipophilic chemicals, pre/pro-haptens) that are difficult to correctly evaluate using in vitro skin sensitization tests (e.g. DPRA, KeratinoSens or h-CLAT), we developed a novel in vitro test termed "Epidermal Sensitization Assay: EpiSensA" that uses reconstructed human epidermis. This assay is based on the induction of multiple marker genes (ATF3, IL-8, DNAJB4 and GCLM) related to two keratinocyte responses (inflammatory or cytoprotective) in the induction of skin sensitization. Here, we first confirmed the mechanistic relevance of these marker genes by focusing on key molecules that regulate keratinocyte responses in vivo (P2X 7 for inflammatory and Nrf2 for cytoprotective responses). The up-regulation of ATF3 and IL-8, or DNAJB4 and GCLM induced by the representative sensitizer 2,4-dinitrochlorobenzene in human keratinocytes was significantly suppressed by a P2X 7 specific antagonist KN-62, or by Nrf2 siRNA, respectively, which supported mechanistic relevance of marker genes. Moreover, the EpiSensA had sensitivity, specificity and accuracy of 93%, 100% and 93% for 29 lipophilic chemicals (logKow≥3.5), and of 96%, 75% and 88% for 43 hydrophilic chemicals including 11 pre/pro-haptens, compared with the LLNA. These results suggested that the EpiSensA could be a mechanism-based test applicable to broad sets of chemicals including lipophilic chemicals and pre/pro-haptens. Copyright © 2016 Elsevier Ltd. All rights reserved.

Backbone and sidechain methyl Ile (δ1), Leu and Val chemical shift assignments of RDE-4 (1-243), an RNA interference initiation protein in C. elegans.

PubMed

Chiliveri, Sai Chaitanya; Kumar, Sonu; Marelli, Udaya Kiran; Deshmukh, Mandar V

2012-10-01

The RNAi pathway of several organisms requires presence of double stranded RNA binding proteins for functioning of Dicer in gene regulation. In C. elegans, a double stranded RNA binding protein, RDE-4 (385 aa, 44 kDa) recognizes long exogenous dsRNA and initiates the RNAi pathway. We have achieved complete backbone and stereospecific methyl sidechain Ile (δ1), Leu and Val chemical shifts of first 243 amino acids of RDE-4, namely RDE-4ΔC.

In situ chemical oxidative polymerization preparation of poly(3,4-ethylenedioxythiophene)/graphene nanocomposites with enhanced thermoelectric performance.

PubMed

Xu, Kongli; Chen, Guangming; Qiu, Dong

2015-05-01

Three different in situ chemical oxidative polymerization routes, that is, (A) spin-coating and subsequent liquid layer polymerization, (B) spin-coating followed by vapor phase polymerization, and (C) in situ polymerization and then post-treatment by immersion in ethylene glycol (EG), have been developed to achieve poly(3,4-ethylenedioxythiophene)/reduced graphene oxide (PEDOT/rGO) nanocomposites. As demonstrated by scanning electron microscopic and energy-dispersive X-ray spectroscopic techniques, PEDOT has been successfully coated on the surface of the rGO nanosheets by each of the three preparation routes. Importantly, all of the nanocomposites display a greatly enhanced thermoelectric performance (power factors) relative to those of the corresponding neat PEDOT. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Wet chemical synthesis and luminescence in Ca5(PO4)3M:Eu2+ (M = Br, I) phosphors for solid state lighting

NASA Astrophysics Data System (ADS)

Mungmode, C. D.; Gahane, D. H.; Moharil, S. V.

2018-05-01

A simple wet chemical synthesis of Eu2+ activated Ca5(PO4)3Br and Ca5(PO4)3I phosphors and their photoluminescence is reported. Formation of Ca5(PO4)3Br is confirmed by X-ray diffraction (XRD). Synthesized phosphors are analyzed for photoluminescence (PL) spectrum. A bright blue emission is observed when phosphors are excited by near Ultra Violet (nUV) radiations. Photoluminescence emission spectrum for (Ca0.985Eu0.015)5(PO4)3Br is centered at 457 nm and for (Ca0.985Eu0.015)5(PO4)3 I it peaks at 455 nm when excited by 365 nm near UV radiation. Eu2+ luminescence in Ca5(PO4)3Br is reported for the first time. The phosphors can be efficiently excited by nUV radiations. This shows that phosphors may be used as blue phosphor in pcLED for Solid State Lighting.

77 FR 15609 - Revocation of TSCA Section 4 Testing Requirements for Certain High Production Volume Chemical...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-03-16

..., processing, use, or disposal of those chemical substances on health or the environment can reasonably be... boiling point listed for that chemical substance in the ``Handbook of Chemistry and Physics'' (Ref. 21...-0182). 21. CRC Handbook of Chemistry and Physics. 85th Edition. David R. Lide, ed., CRC Press. Boca...

New approach: Chemical and fluorescence profiling of NZ honeys.

PubMed

Bong, Jessie; Loomes, Kerry M; Lin, Bin; Stephens, Jonathan M

2018-11-30

New Zealand manuka (Leptospermum scoparium) and kanuka (Kunzea ericoides) honeys contain a unique array of chemical markers useful for chemical fingerprinting. We investigated the presence of 13 potential marker compounds in nectars of the major honey crop species. We confirmed that leptosperin, lepteridine, 2'-methoxyacetophenone, and 2-methoxybenzoic acid are exclusive to manuka nectar whereas lumichrome is unique to kanuka nectar. 3-Phenyllactic acid and 4-hydroxyphenyllactic acid are present in manuka and kanuka nectars. Leptosperin, lepteridine, 3-phenyllactic acid, and 4-hydroxyphenyllactic acid are chemically stable over prolonged storage, but not 2-methoxybenzoic acid and 2'-methoxyacetophenone. Accordingly, leptosperin and lepteridine are definitive chemical markers for authentication of manuka honey. An optimal concentration cut-off was established for the floral source-specific markers: leptosperin (94mg/kg), lepteridine (2.1mg/kg), 2'-methoxyacetophenone (2.0mg/kg) for manuka honey, and lumichrome (4.5mg/kg) for kanuka honey. The use of leptosperin and lepteridine as fluorescence markers for manuka honey authentication is reinforced. Copyright © 2017 Elsevier Ltd. All rights reserved.

Covalent Chemical 5'-Functionalization of RNA with Diazo Reagents.

PubMed

Gampe, Christian M; Hollis-Symynkywicz, Micah; Zécri, Frédéric

2016-08-22

Functionalization of RNA at the 5'-terminus is important for analytical and therapeutic purposes. Currently, these RNAs are synthesized de novo starting with a chemically functionalized 5'-nucleotide, which is incorporated into RNA using chemical synthesis or biochemical techniques. Methods for direct chemical modification of native RNA would provide an attractive alternative but are currently underexplored. Herein, we report that diazo compounds can be used to selectively alkylate the 5'-phosphate of ribo(oligo)nucleotides to give RNA labelled through a native phosphate ester bond. We applied this method to functionalize oligonucleotides with biotin and an orthosteric inhibitor of the eukaryotic initiation factor 4E (eIF4E), an enzyme involved in mRNA recognition. The modified RNA binds to eIF4E, demonstrating the utility of this labelling technique to modulate biological activity of RNA. This method complements existing techniques and may be used to chemically introduce a broad range of functional handles at the 5'-end of RNA. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

2,4,5-Trichlorophenoxyacetic acid (2,4,5-T)

Integrated Risk Information System (IRIS)

2,4,5 - Trichlorophenoxyacetic acid ( 2,4,5 - T ) ; CASRN 93 - 76 - 5 Human health assessment information on a chemical substance is included in the IRIS database only after a comprehensive review of toxicity data , as outlined in the IRIS assessment development process . Sections I ( Health Hazard

Chemical Agent Detector Kits

DTIC Science & Technology

1989-04-28

camera, and document test events and recorder procedures Thermometer +20C Psychrometer +5% 4 April 1989 TOP 8-2-555 Rough handling test and As specifie...not covered in AMC Regulation 385-131 will be performed iAW p oposals made by the Chemical Laboratory Division and approved by the Safety ¶ffice. 4.3...the packaged detector kit to higher and lower temperatures than it is expected to experience in actual packaged storage. Coordination should be made

RIS4E at Kilauea's December 1974 Flow: Chemical, mineralogical and spectral characteristics of Hawaiian basaltic alteration products measured with portable instruments

NASA Astrophysics Data System (ADS)

Young, K. E.; Rogers, D.; Dyar, M. D.; Ito, G.; Yant, M.; McAdam, A.; Bleacher, J. E.; Glotch, T. D.

2015-12-01

A major objective of the SSERVI RIS4E (Remote, In-situ, and Synchrotron Studies for Science and Exploration) investigation is to evaluate the performance of portable chemical and mineralogical instruments in a variety of planetary volcanic analog settings. To that end, we used a suite of true/proxy portable instruments (XRF, LIBS, XRD, near-IR and mid-IR spectrometers), to measure the chemical and spectral characteristics of young basaltic flows (erupted December 1974, or D1974) within the southwest rift zone of Kilauea, Hawaii. The D1974 lavas exhibit multiple flow morphologies and textures, and have undergone alteration by a variety of processes, including acid weathering, oxidation and devitrification. The mineralogy, chemistry and infrared spectral properties of select samples from these altered surfaces have been well characterized by previous groups using high resolution (e.g. SEM, TEM) and/or laboratory measurements (XRD, Mossbauer, infrared). Typical alteration products include coatings of Fe-Ti-oxide +/- an overlying silica-rich coating. Coatings are commonly discontinuous and vary in color. Oxidation fronts are also present, most visible as reddish brown discoloration along the edges of broken and uplifted flow crusts. The previous detailed characterizations provide the basis for evaluating instrument performance and also allow us to assess areas where portable instruments can contribute new information to current understanding. These areas include characterizing the spatial variability in alteration chemistry/mineralogy, relating chemical/mineralogical properties to texture and context, and comparing chemical/mineralogical variations with infrared spectral properties. Because infrared spectra are commonly used to assess compositional variations of a site remotely, either from the ground or from orbit, relating changes in chemistry and mineralogy to spectral variations is particularly important. Last, the D1974 site provides an excellent location to test

U.S. Chemical Defense and the Third-World Threat

DTIC Science & Technology

1990-01-04

Is the Chemical and Engineering Nw. 14 April 1986. 43 Report of the Chemical Warfare Review Comnission. 6-7. Unless otherwise stated the information...Best Available Copy (𔃾U.S.. Chemical Defense and the Third-World Threat N I A Monograph by Major Quentin W. Schillare Armor AUG2 1󈨞 4,A., - School...Security Clauipfca tiori) U.S. Chemical Defense and the Third-World Threat (") 12. PERSONAL AUTHOR(S) Major Quentin W. Schillare, USA 13a. TYPE OF REPORT

[Study on Chemical Constituents of Peanut Hull].

PubMed

Zuo, Ai-xue; Sun, Yun; Qian, Shao-xiang; Rao, Gao-xiong

2015-02-01

To investigate the chemical constituents of peanut hull. Several chromatography methods such as silica gel and Sephadex LH-20 combined with recrystallization were applied to isolate the compounds. Based on spectrum technologies (MS,1H-NMR and 13C-NMR) and physico-chemical methods, structures of isolated compounds were identified. Twelve compounds were isolated and elucidated as luteolin (1), diosmetin (2), 5,7,3',4'-tetrahydroxy-8-prenyflavone (3),5,7,3'-trihydroxy-4'- methoxy-8-prenylflavone(4), eriodicrtyol (5), racemoflavone (6), hydnocarpin (7), 5,7-dihydroxy chromone (8), 5-hydroxy-chromone- 7-O-β-D-glucoside (9), ferulic acid (10), β-sitosterol (11) and daucosterol(12). Except compounds 1, 5 and 8, all compounds are obtained from peanut hull for the first time.

Chemical Synthesis of ZnS:Cu Nanosheets

NASA Astrophysics Data System (ADS)

Bodo, Bhaskarjyoti; Kalita, P. K.

2010-10-01

ZnS thin films are synthesized through chemical bath deposition (CBD) technique from aqueous solution of ZnSO4 and thiourea mixing in equal volume and equimolar ratio. A 1% CuSO4 solution is mixed with the ZnSO4 solution for doping before the final chemical reaction. SEM image shows the formation of mainly nanosheets, teeth and comb like structures. Absorption studies show red shift of enhanced band gap on Cu doping. Photoluminescence of ZnS:Cu reveals the enhancement of blue luminescence at 468 nm and low intensity green emission at 493 nm which is attributed to more Cu2+ lying in the interstices. XRD shows that the prepared ZnS nanophosphors possess cubic zinc blende structures.

[Studies on chemical constituents from Elaeocarpus sylvestris].

PubMed

Zhang, Hong-Chao; Shi, Hai-Ming

2008-10-01

To study the chemical constituents of Elaeocarpus sylvestris. The compounds were isolated by chromatographic methods and their structures were elucidated by physico-chemical properties and spectral analysis. Six compounds were isolated and identified as: 2-hydroxy-benzaldehyde (1), coniferyl alcohol (2), umbelliferone (3), scopoletin (4), beta-sitosterol (5), daucosterol (6). All above compounds are isolated from Elaeocarpus Genus for the first time.

Chemical synthesis of hierarchical NiCo2S4 nanosheets like nanostructure on flexible foil for a high performance supercapacitor.

PubMed

Kim, D -Y; Ghodake, G S; Maile, N C; Kadam, A A; Sung Lee, Dae; Fulari, V J; Shinde, S K

2017-08-29

In this study, hierarchical interconnected nickel cobalt sulfide (NiCo 2 S 4 ) nanosheets were effectively deposited on a flexible stainless steel foil by the chemical bath deposition method (CBD) for high-performance supercapacitor applications. The resulting NiCo 2 S 4 sample was characterized by X-ray powder diffraction (XRD), field emission scanning electron microscopy (FE-SEM), high-resolution transmission electron microscopy (HR-TEM), and electrochemical measurements. XRD and X-ray photoelectron spectroscopy (XPS) results confirmed the formation of the ternary NiCo 2 S 4 sample with a pure cubic phase. FE-SEM and HR-TEM revealed that the entire foil surface was fully covered with the interconnected nanosheets like surface morphology. The NiCo 2 S 4 nanosheets demonstrated impressive electrochemical characteristics with a specific capacitance of 1155 F g -1 at 10 mV s -1 and superior cycling stability (95% capacity after 2000 cycles). These electrochemical characteristics could be attributed to the higher active area and higher conductivity of the sample. The results demonstrated that the interconnected NiCo 2 S 4 nanosheets are promising as electrodes for supercapacitor and energy storage applications.

Micromachined chemical jet dispenser

DOEpatents

Swierkowski, S.P.

1999-03-02

A dispenser is disclosed for chemical fluid samples that need to be precisely ejected in size, location, and time. The dispenser is a micro-electro-mechanical systems (MEMS) device fabricated in a bonded silicon wafer and a substrate, such as glass or silicon, using integrated circuit-like fabrication technology which is amenable to mass production. The dispensing is actuated by ultrasonic transducers that efficiently produce a pressure wave in capillaries that contain the chemicals. The 10-200 {micro}m diameter capillaries can be arranged to focus in one spot or may be arranged in a larger dense linear array (ca. 200 capillaries). The dispenser is analogous to some ink jet print heads for computer printers but the fluid is not heated, thus not damaging certain samples. Major applications are in biological sample handling and in analytical chemical procedures such as environmental sample analysis, medical lab analysis, or molecular biology chemistry experiments. 4 figs.

Hydrodynamic and Chemical Modeling of a Chemical Vapor Deposition Reactor for Zirconia Deposition

NASA Astrophysics Data System (ADS)

Belmonte, T.; Gavillet, J.; Czerwiec, T.; Ablitzer, D.; Michel, H.

1997-09-01

Zirconia is deposited on cylindrical substrates by flowing post-discharge enhanced chemical vapor deposition. In this paper, a two dimensional hydrodynamic and chemical modeling of the reactor is described for given plasma characteristics. It helps in determining rate constants of the synthesis reaction of zirconia in gas phase and on the substrate which is ZrCl4 hydrolysis. Calculated deposition rate profiles are obtained by modeling under various conditions and fits with a satisfying accuracy the experimental results. The role of transport processes and the mixing conditions of excited gases with remaining ones are studied. Gas phase reaction influence on the growth rate is also discussed.

Summary information of human health hazard assessment of existing chemical substances (I).

PubMed

Matsumoto, Mariko; Kobayashi, Katsumi; Takahashi, Mika; Hirata-Koizumi, Mutsuko; Ono, Atsushi; Hirose, Akihiko

2015-01-01

Under the Chemical Substances Control Law (CSCL) in Japan, initial hazard information tor existing chemical substances has been collected by the Ministry of Health, Labour and Welfare, Japan (MHLW) to assess potential initial risks to human health. We have reviewed all collected toxicity information pertaining to acute toxicity, repeated dose toxicity, genotoxicity, and/or reproductive/developmental toxicity and performed hazard assessments. Approximately 150 substances are currently undergoing review and assessment. For clarification and evaluation of each toxicity study, we have created a dossier (a collection of study data containing a detailed summary of the methods, results, and conclusions of each study) in English using the International Uniform Chemical Information Database (IUCLID) version 5. The IUCLID dossier format is widely used and has been accepted as one of the most beneficial formats for providing summarized chemical substance toxicity assessments. In this report, as a contribution to our ongoing hazard assessment activity, we present summary hazard information related to the potential human health effects of the following 5 chemical substances: 4-chlorobenzoyl chloride (CAS: 122-01-0); benzenesulfonic acid, 4-hydroxy-, tin (2+) salt (CAS: 70974- 33-3); chlorocyclohexane (CAS: 542-18-7); 1,3-cyclohexanedimethanamine (CAS: 2579-20-6); and 1,3,5-triazine-2,4,6 (1H,3H,5H) -trithione (CAS: 638-16-4). The IUCLID dossiers created for these 5 chemical substances will be made available via the Japan Existing Chemical Data Base (JECDB) at 4.nihs.go.jp/mhlw_data/jsp/SearchPageENG.jsp>. Additional human health hazard information on existing chemical substances will be provided using the same methodology and website when it is available.

[Effect of NH4(+) -N/NO3(-)-N ratio in applied supplementary fertilizer on nitrogen metabolism and main chemical composition of Pinellia ternata].

PubMed

Hu, Long-Jiao; Wang, Kang-Cai; Li, Can-Wen

2013-07-01

To study the effect of nitrogen forms on nitrogen metabolism and main chemical composition of Pinellia ternate. Through the soilless cultivation experiment and based at the same nitrogen level and different NH4(+) -N/NO3(-) -N ratios, nitrate reductase (NR) activity, glutamine synthetase (GS) activity, the content of nitrate nitrogen and ammonium nitrogen in different parts of P. ternate were determined. The contents of total alkaloid, free total organic acids and guanosine in the tuber were determined. The yield of bulbil and tuber was calculated. The test results showed that, with the NH4(+) -N/NO3(-) -N ratio increasing, the activity of nitrate reductase decreased, the content of nitrate nitrogen in the leaves, petioles and tuber increasing initially, then decreased, and the content of nitrate nitrogen in the root decreased. Meanwhile, with the NH4(+) -N/NO3(-) -N ratio increasing, the activity of glutamine synthetase in the leaves, petioles and root increased, the activity of glutamine synthetase in the tuber increasing initially, then decreased. The contents of ammonium nitrogen in the leaves, tuber and root increased initially, then decreased, and the contents of ammonium nitrogen in the petioles increased with the NH4(+)(-N/NO3(-)-N ratio increasing. The yield of bulbil and tuber were the highest at the NH4(+)-N/NO3(-) -N ratio of 75: 25. The content of total alkaloid and guanosine in the tuber were the highest at the NH4(+)-N/NO3(-) -N ratio of 0: 100, and the contents were 0.245% and 0.0197% respectively. With the NH4(+)-N/NO3(-) -N ratio of 50: 50, the content of free total organic acids was the highest, it reached 0.7%, however, the content of free total organic acids was the lowest at the NH4(+) -N/NO3(-) -N ratio of 0: 100. Nitrogen fertilization significant influences the nitrogen metabolism, the yield and main chemical composition of P. ternate.

Anxiety, depression, and posttraumatic stress in Iranian survivors of chemical warfare.

PubMed

Hashemian, Farnoosh; Khoshnood, Kaveh; Desai, Mayur M; Falahati, Farahnaz; Kasl, Stanislav; Southwick, Steven

2006-08-02

In the 1980-1988 Iran-Iraq War, extensive use of chemical weapons resulted in high rates of morbidity and mortality. While much is known about the physical consequences of chemical warfare, there is a paucity of information about the long-term effects of chemical attacks on mental health. To assess the long-term psychological impact of chemical warfare on a civilian population. Cross-sectional randomized survey conducted in July 2004 of 153 civilians in 3 towns exposed to warfare in northwestern Iran: Oshnaviyeh (low-intensity conventional warfare), Rabat (high-intensity conventional warfare), and Sardasht (both high-intensity conventional warfare and chemical weapons). Full or partial posttraumatic stress disorder (PTSD) diagnosis, anxiety symptoms, and depressive symptoms were assessed using Farsi versions of the Clinician-Administered PTSD Scale, Hamilton Scale for Anxiety, and Beck Depression Inventory, respectively. Overall participation rate was 93%. Respondents had a mean age of 45 years and were all of Kurdish ethnicity. Among individuals exposed to both high-intensity warfare and chemical weapons, prevalence rates for lifetime PTSD, current PTSD, major anxiety symptoms, and severe depressive symptoms were 59%, 33%, 65%, and 41%, respectively. Among the low-intensity warfare group, the corresponding rates were 8%, 2%, 18%, and 6%, respectively, while intermediate rates were found among those exposed to high-intensity warfare but not to chemical weapons (31%, 8%, 26%, and 12%, respectively). Compared with individuals exposed to low-intensity warfare, those exposed to both high-intensity warfare and chemical weapons were at higher risk for lifetime PTSD (odds ratio [OR], 18.6; 95% confidence interval [CI], 5.8-59.4), current PTSD (OR, 27.4; 95% CI, 3.4-218.2), increased anxiety symptoms (OR, 14.6; 95% CI, 6.0-35.6), and increased depressive symptoms (OR, 7.2; 95% CI, 3.3-15.9). Exposure to high-intensity warfare but not to chemical weapons was also

PR Notice 94-4 MOU on Regulation of Liquid Chemical Germicides Intended for Use on Medical Devices

EPA Pesticide Factsheets

This MOU between EPA and FDA establishes roles for regulation of liquid chemical germicides intended for use on medical devices. An amendment revises the disclaimer statement for labels of all liquid chemical germicides, other than FDA-approved sterilants.

A Chemical Alphabet for Macromolecular Communications.

PubMed

Giannoukos, Stamatios; McGuiness, Daniel Tunç; Marshall, Alan; Smith, Jeremy; Taylor, Stephen

2018-06-08

Molecular communications in macroscale environments is an emerging field of study driven by the intriguing prospect of sending coded information over olfactory networks. For the first time, this article reports two signal modulation techniques (on-off keying-OOK, and concentration shift keying-CSK) which have been used to encode and transmit digital information using odors over distances of 1-4 m. Molecular transmission of digital data was experimentally investigated for the letter "r" with a binary value of 01110010 (ASCII) for a gas stream network channel (up to 4 m) using mass spectrometry (MS) as the main detection-decoding system. The generation and modulation of the chemical signals was achieved using an automated odor emitter (OE) which is based on the controlled evaporation of a chemical analyte and its diffusion into a carrier gas stream. The chemical signals produced propagate within a confined channel to reach the demodulator-MS. Experiments were undertaken for a range of volatile organic compounds (VOCs) with different diffusion coefficient values in air at ambient conditions. Representative compounds investigated include acetone, cyclopentane, and n-hexane. For the first time, the binary code ASCII (American Standard Code for Information Interchange) is combined with chemical signaling to generate a molecular representation of the English alphabet. Transmission experiments of fixed-width molecular signals corresponding to letters of the alphabet over varying distances are shown. A binary message corresponding to the word "ion" was synthesized using chemical signals and transmitted within a physical channel over a distance of 2 m.

[Study on chemical constituents from roots of Saussurea lappa].

PubMed

Zhang, Ting; Wang, Hongqing; Du, Guanhua; Chen, Ruoyun

2009-05-01

To study the chemical constituents in roots of Saussurea lappa. Isolation and purification were carried out by silica gel, Sephadex LH-20 and RP-18 column chromatography. The chemical structures of constituents were elucidated on the basis of spectral data. Eleven compounds were isolated and identified as: 5,7-dihydroxy-2-methylchromone (1), p-hydroxybenzaldehyde (2), 3,5-dimethoxy-4-hydroxy-benzaldehyde (3), 3,5-dimethoxy-4-hydroxy-acetophenone (4), ethyl 2-pyrrolidinone-5(s)-carboxylate (5), 5-hydroxymethyl-furaldehyde (6), palmitic acid (7), succinic acid (8), glucose (9), daucosterol (10), beta-sitosterol (11). Compounds 1, 2, 4, 5, 7, 9 were isolated from the genus Saussurea for the first time.

Chemical Genetics Uncovers Novel Inhibitors of Lignification, Including p-Iodobenzoic Acid Targeting CINNAMATE-4-HYDROXYLASE1[OPEN

PubMed Central

Van de Wouwer, Dorien; Decou, Raphaël; Audenaert, Dominique; Nguyen, Long

2016-01-01

Plant secondary-thickened cell walls are characterized by the presence of lignin, a recalcitrant and hydrophobic polymer that provides mechanical strength and ensures long-distance water transport. Exactly the recalcitrance and hydrophobicity of lignin put a burden on the industrial processing efficiency of lignocellulosic biomass. Both forward and reverse genetic strategies have been used intensively to unravel the molecular mechanism of lignin deposition. As an alternative strategy, we introduce here a forward chemical genetic approach to find candidate inhibitors of lignification. A high-throughput assay to assess lignification in Arabidopsis (Arabidopsis thaliana) seedlings was developed and used to screen a 10-k library of structurally diverse, synthetic molecules. Of the 73 compounds that reduced lignin deposition, 39 that had a major impact were retained and classified into five clusters based on the shift they induced in the phenolic profile of Arabidopsis seedlings. One representative compound of each cluster was selected for further lignin-specific assays, leading to the identification of an aromatic compound that is processed in the plant into two fragments, both having inhibitory activity against lignification. One fragment, p-iodobenzoic acid, was further characterized as a new inhibitor of CINNAMATE 4-HYDROXYLASE, a key enzyme of the phenylpropanoid pathway synthesizing the building blocks of the lignin polymer. As such, we provide proof of concept of this chemical biology approach to screen for inhibitors of lignification and present a broad array of putative inhibitors of lignin deposition for further characterization. PMID:27485881

[n-Butyl Alcohol-soluble Chemical Constituents of Psidium guajava Leaves].

PubMed

Chen, Gang; Wan, Kai-hua; Fu, Hui-zheng; Yan, Qing-wei

2015-03-01

To study the chemical constituents of the leaves of Psidium guajava. The chemical constituents were isolated by column chromatography on silica gel, Sephadex LH-20 and MPLC. Their chemical structures were elucidated on the basis of special analysis. Seven compounds were isolated from n-butyl alcohol fraction, whose structures were elucidated as morin-3-O-α-L-arabopyranoside (1), morin-3-O-α-L-iyxopyranoside (2), 2,6-dihydroxy-4-O-β-D-glucopyranosyl-benzophenone (3), casuarictin (4),2,6-dihydroxy-3,5-dimethyl-4-O-(6"-O-galloyl-β-D-glucopyranosyl)-benzophenone(5), globulusin A(6), and kaempferol-3-O-β-D-(6"-galloyl) galactopyranoside (7). Compounds 3 and 5 ~ 7 are isolated from this plant for the first time.

[Chemical Constituents from Melissa officinalis Leaves].

PubMed

Ji, Zi-yang; Yang, Yan-xia; Zhuang, Fang-fang; Yan, Fu-lin; Wang, Chang-hong

2015-03-01

To investigate the chemical constituents of Melissa officinalis leaves. The chemical constituents were separated by silica gel column chromatography and their structures were determined by spectroscopic experiments. 13 compounds were isolated and identified as protocatechuyl aldehyde(1), serratagenic acid(2), vanillin(3), 2α,3β-dihydroxy-urs-12-en-28-oic acid(4), ursolic acid(5), oleanolic acid(6), daucosterol(7),2α,3β,23,29-tetrahydroxyolean-12-en-28-oic acid-29-O-β-D-gluco- pyranoside(8), luteolin(9) rosmarinic acid(10), luteolin-7-O-β-D-glucoside (11), β-stitosterol(12) and palmitic acid(13). Compounds 1 ~ 8 are separated from this plant for the first time and compounds 1-4 and 8 are isolated from this genus for the first time.

Materials emission of chemicals--PVC flooring materials.

PubMed

Lundgren, B; Jonsson, B; Ek-Olausson, B

1999-09-01

Data of chemical emissions from flooring materials have been collected and investigated in a database known as METS. The emission tests are performed using the Field and Laboratory Emission Cell (FLEC). The emission rates of total volatile organic compounds (TVOC) in the boiling point range of hexane to octadecane varies from around 4,000 micrograms/(m2.h) to less than 10 micrograms/(m2.h). Results obtained 1994/95 are presented and compared with the results obtained in 1992 for similar materials. The tests are performed 4 weeks and 26 weeks after the manufacturing of the material. The emission rates of TVOC decrease on the average approximately 60% from 4 to 26 weeks. The differences and trends in emission rates of individual chemicals and their use are discussed. For many VOCs emission rates decrease rapidly and become near to or below 2 micrograms/(m2.h) (the detection limit) after 26 weeks. For a small number of individual compounds the emission rate decrease little over 26 weeks. A small number of chemicals are singled out for particular interest in a health and comfort evaluation based on the emission results.

Solvent free chemical oxidative polymerization as a universal method for the synthesis of ultra high molecular weight conjugated polymers based on 3,4-propylenedioxythiophenes.

PubMed

Kumar, Anshu; Singh, Rekha; Gopinathan, Sreelekha P; Kumar, Anil

2012-05-18

In this communication, we report on a solvent free chemical oxidative polymerization route for the monomers based on 3,4-propylenedioxythiophenes wherein the process is applicable to both solid as well as liquid monomers and results in the bulk synthesis of ultra high molecular weight polymers. This journal is © The Royal Society of Chemistry 2012

Biodegradation of sorbed chemicals in soil

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

Scow, K.M.; Fan, S.; Johnson, C.

Rates of biodegradation of sorbed chemicals are usually lower in soil than in aqueous systems, in part because sorption reduces the availability of the chemical to microorganisms. Biodegradation, sorption, and diffusion occur simultaneously and are tightly coupled. In soil, the rate of biodegradation is a function of a chemical`s diffusion coefficient, sorption partition coefficient, the distance it must diffuse from the site of sorption to microbial populations that can degrade it, and its biodegradation rate constant. A model (DSB model) was developed that describes biodegradation of chemicals limited in the availability by sorption and diffusion. Different kinetics expressions describe biodegradationmore » depending on whether the reaction is controlled by mass transfer (diffusion and sorption) or the intrinsic biodegradation rate, and whether biodegradation begins during or after the majority of sorption has occurred. We tested the hypothesis that there is a direct relationship between how strongly a chemical is sorbed and the chemical`s biodegradation rate. In six soils with different organic carbon contents, there was no relationship between the extent or rate of biodegradation and the sorption partition coefficient for phenanthrene. Aging of phenanthrene residues in soil led to a substantial reduction in the rate of biodegradation compared to biodegradation rates of recently added phenanthrene. Considerable research has focused on identification and development of techniques for enhancing in situ biodegradation of sorbed chemicals. Development of such techniques, especially those involving inoculation with microbial strains, should consider physical mass transfer limitations and potential decreases in bioavailability over time. 4 refs., 3 figs., 1 tab.« less

[Studies on the chemical constituents of Phlomis younghusbandii].

PubMed

Gao, Yong-li; Lin, Rui-chao; Wang, Gang-li; Zhao, Han-ru; Gao, Yuan; Ciren, Bianha

2007-10-01

To study the chemical constituents of Phlomis younghusbandii. Compounds were isolated from the ethanolic extract by silica gel column chromatography, and their structures were identified by physical and chemical evidences and spectral methods. Eight compounds were isolated and identified respectively as 8-acetylshanzhiside methyl ester (1), shanzhiside methyl ester (2), phlomiol (3), 2-butoxy-2-(hydroxymthyl) tetrahydro-2H-3,4,5-pyrantriol (4), sesamoside (5), pulchelloside-I (6), luteolin-7-O-beta-D-glucopyranoside (7) and daucosterol (8). All the compounds were isolated from the plant for the first time.

Chemical Remote Sensing ’Proof of Concept’,

DTIC Science & Technology

1981-03-31

A122 579 CHEMICAL REMOTE SENSING ;PROOF OF CONCEPT’(U) UTAH 1/I \\ STATE UNIV LOGAN ELECTRO-DYNAMICS LAB BARTSCHI ET AL. 31 MAR 81 SCIENTIFC-8...STANDARDS -I963-A AFGL-TR-81-021 2 CHEMICAL REMOTE SENSING "Proof of Concept" B.Y. Bartschi F. P. DelGreco M. Ahmadjian Electro-Dynamics Laboratories...Applications of remote sensing 2 2.2 Program Development 4 -O 3.1 Optical Layout 6 3.2 Block Diagram of Sensor System 7 3.3 Sensor Facility 10 3.4

Uses of NHANES biomarker data for chemical risk ...

EPA Pesticide Factsheets

Background. Each year, the US NHANES measures hundreds of chemical biomarkers in samples from thousands of study participants. These biomarker measurements are meant to track trends and identify subsets of the US population with elevated exposures. There is now interest in further utilizing the NHANES data to inform chemical risk assessments. Objectives. This article highlights: 1) the extent to which NHANES chemical biomarker data have been evaluated, 2) groups of chemicals that have been studied, 3) data analysis approaches, and 4) opportunities for using these data to inform chemical risk assessments.Methods. A literature search (1999-2013) was performed to identify publications in which NHANES data were reported. Manual curation identified only the subset of publications that clearly utilized chemical biomarker data. This subset was evaluated for chemical groupings, data analysis approaches, and overall trends.Results. A small percentage of yearly NHANES-related publications reported on chemical biomarkers (8% yearly average). Of eleven chemical groups, metals/metalloids were most frequently evaluated (49%), followed by pesticides (9%) and environmental phenols (7%). Studies of multiple chemical groups were also common (8%). Publications linking chemical biomarkers to health metrics have increased dramatically in recent years. New studies are addressing challenges related to NHANES data interpretation in health risk contexts.Conclusions. This articl

Effectiveness of urea in enhancing the extractability of 2,4,6-trinitrotoluene from chemically variant soils.

PubMed

Das, Padmini; Sarkar, Dibyendu; Makris, Konstantinos C; Punamiya, Pravin; Datta, Rupali

2013-11-01

One of the major challenges in developing an effective phytoremediation technology for 2,4,6-trinitrotoluene (TNT) contaminated soils is limited plant uptake resulting from low solubility of TNT. The effectiveness of urea as a solubilizing agent in increasing plant uptake of TNT in hydroponic systems has been documented. Our preliminary greenhouse experiments using urea were also very promising, but further characterization of the performance of urea in highly-complex soil-solution was necessary. The present study investigated the natural retention capacity of four chemically variant soils and optimized the factors influencing the effectiveness of urea in enhancing TNT solubility in the soil solutions. Results show that the extent of TNT sorption and desorption varies with the soil properties, and is mainly dependent on soil organic matter (SOM) content. Hysteretic desorption of TNT in all tested soils suggests irreversible sorption of TNT and indicates the need of using an extractant to increase the release of TNT in soil solutions. Urea significantly (p<0.0001) enhanced TNT extraction from all soils, by increasing its solubility at the solid/liquid interface. Soil organic matter content and urea application rates showed significant effects, whereas pH did not exert any significant effect on urea catalysis of TNT extraction from soil. The optimum urea application rates (125 or 350 mg kg(-1)) for maximizing TNT extraction were within the limits set by the agronomic fertilizer-N rates used for major agricultural crops. The data obtained from this batch study will facilitate the optimization of a chemically-catalyzed phytoremediation model for cleaning up TNT-contaminated soils. Copyright © 2013 Elsevier Ltd. All rights reserved.

Improving the representation of secondary organic aerosol (SOA) in the MOZART-4 global chemical transport model

NASA Astrophysics Data System (ADS)

Mahmud, A.; Barsanti, K. C.

2012-12-01

The secondary organic aerosol (SOA) module in the Model for Ozone and Related chemical Tracers, version 4 (MOZART-4) has been updated by replacing existing two-product (2p) parameters with those obtained from two-product volatility basis set (2p-VBS) fits, and by treating SOA formation from the following volatile organic compounds (VOCs): isoprene, propene and lumped alkenes. Strong seasonal and spatial variations in global SOA distributions were demonstrated, with significant differences in the predicted concentrations between the base-case and updated model versions. The base-case MOZART-4 predicted annual average SOA of 0.36 ± 0.50 μg m-3 in South America, 0.31 ± 0.38 μg m-3 in Indonesia, 0.09 ± 0.05 μg m-3 in the USA, and 0.12 ± 0.07 μg m-3 in Europe. Concentrations from the updated versions of the model showed a~marked increase in annual average SOA. Using the updated set of parameters alone (MZ4-v1) increased annual average SOA by ~8%, ~16%, ~56%, and ~108% from the base-case in South America, Indonesia, USA, and Europe, respectively. Treatment of additional parent VOCs (MZ4-v2) resulted in an even more dramatic increase of ~178-406% in annual average SOA for these regions over the base-case. The increases in predicted SOA concentrations further resulted in increases in corresponding SOA contributions to annual average total aerosol optical depth (AOD) by <1% for MZ4-v1 and ~1-6% for MZ4-v2. Estimated global SOA production was ~6.6 Tg yr-1 and ~19.1 Tg yr-1 with corresponding burdens of ~0.24 Tg and ~0.59 Tg using MZ4-v1 and MZ4-v2, respectively. The SOA budgets predicted in the current study fall well within reported ranges for similar modeling studies, 6.7 to 96 Tg yr-1, but are lower than recently reported observationally-constrained values, 50 to 380 Tg yr-1. With MZ4-v2, simulated SOA concentrations at the surface were also in reasonable agreement with comparable modeling studies and observations. Concentrations of estimated organic aerosol (OA

Extracting and connecting chemical structures from text sources using chemicalize.org.

PubMed

Southan, Christopher; Stracz, Andras

2013-04-23

Exploring bioactive chemistry requires navigating between structures and data from a variety of text-based sources. While PubChem currently includes approximately 16 million document-extracted structures (15 million from patents) the extent of public inter-document and document-to-database links is still well below any estimated total, especially for journal articles. A major expansion in access to text-entombed chemistry is enabled by chemicalize.org. This on-line resource can process IUPAC names, SMILES, InChI strings, CAS numbers and drug names from pasted text, PDFs or URLs to generate structures, calculate properties and launch searches. Here, we explore its utility for answering questions related to chemical structures in documents and where these overlap with database records. These aspects are illustrated using a common theme of Dipeptidyl Peptidase 4 (DPPIV) inhibitors. Full-text open URL sources facilitated the download of over 1400 structures from a DPPIV patent and the alignment of specific examples with IC50 data. Uploading the SMILES to PubChem revealed extensive linking to patents and papers, including prior submissions from chemicalize.org as submitting source. A DPPIV medicinal chemistry paper was completely extracted and structures were aligned to the activity results table, as well as linked to other documents via PubChem. In both cases, key structures with data were partitioned from common chemistry by dividing them into individual new PDFs for conversion. Over 500 structures were also extracted from a batch of PubMed abstracts related to DPPIV inhibition. The drug structures could be stepped through each text occurrence and included some converted MeSH-only IUPAC names not linked in PubChem. Performing set intersections proved effective for detecting compounds-in-common between documents and merged extractions. This work demonstrates the utility of chemicalize.org for the exploration of chemical structure connectivity between documents and

Chemically induced porosity on BiVO4 films produced by double magnetron sputtering to enhance the photo-electrochemical response.

PubMed

Thalluri, Sitaramanjaneya Mouli; Rojas, Roberto Mirabal; Rivera, Osmary Depablos; Hernández, Simelys; Russo, Nunzio; Rodil, Sandra Elizabeth

2015-07-21

Double magnetron sputtering (DMS) is an efficient system that is well known because of its precise control of the thin film synthesizing process over any kind of substrate. Here, DMS has been adopted to synthesize BiVO4 films over a conducting substrate (FTO), using metallic vanadium and ceramic Bi2O3 targets simultaneously. The films were characterized using different techniques, such as X-ray diffraction (XRD), UV-Vis spectroscopy, Raman spectroscopy, X-ray photoelectron spectroscopy (XPS), field emission scanning electron microscopy (FESEM) and profilometry. The photo-electrochemical analysis was performed using linear scan voltammetry, chronoamperometry and electrochemical impedance spectroscopy (EIS) under the illumination of simulated solar light at 1 Sun. The photocurrent density of the sputtered BiVO4 thin films could be improved from 0.01 mA cm(-2) to 1.19 mA cm(-2) at 1.23 V vs. RHE by chemical treatment using potassium hydroxide (KOH). The effect of KOH was the removal of impurities from the grain boundaries, leading to a more porous structure and more pure crystalline monoclinic BiVO4 particles. Such variations in the microstructure as well as the improvement of the charge transfer properties of the BiVO4 film after the KOH treatment were confirmed and studied in depth by EIS analysis.

2,2\\',4,4\\',5,5\\'-Hexabromodiphenyl ether (BDE-153)

Integrated Risk Information System (IRIS)

2,2 ' , 4,4 ' , 5,5 ' - Hexabromodiphenyl ether ( BDE - 153 ) ; CASRN 68631 - 49 - 2 Human health assessment information on a chemical substance is included in the IRIS database only after a comprehensive review of toxicity data , as outlined in the IRIS assessment development process . Sections I (

Global two dimensional chemistry model and simulation of atmospheric chemical composition

NASA Astrophysics Data System (ADS)

Zhang, Renjian; Wang, Mingxing; Zeng, Qingcun

2000-03-01

A global two-dimensional zonally averaged chemistry model is developed to study the chemi-cal composition of atmosphere. The region of the model is from 90°S to 90°N and from the ground to the altitude of 20 km with a resolution of 5° x 1 km. The wind field is residual circulation calcu-lated from diabatic rate. 34 species and 104 chemical and photochemical reactions are considered in the model. The sources of CH4, CO and NOx, which are divided into seasonal sources and non-seasonal sources, are parameterized as a function of latitude and time. The chemical composi-tion of atmosphere was simulated with emission level of CH4, CO and NOx in 1990. The results are compared with observations and other model results, showing that the model is successful to simu-late the atmospheric chemical composition and distribution of CH4.

Equilibrator: Modeling Chemical Equilibria with Excel

ERIC Educational Resources Information Center

Vander Griend, Douglas A.

2011-01-01

Equilibrator is a Microsoft Excel program for learning about chemical equilibria through modeling, similar in function to EQS4WIN, which is no longer supported and does not work well with newer Windows operating systems. Similar to EQS4WIN, Equilibrator allows the user to define a system with temperature, initial moles, and then either total…

Effect of the KOH chemical treatment on the optical and photocatalytic properties of BiVO4 thin films

NASA Astrophysics Data System (ADS)

Mirabal-Rojas, R.; Depablos-Rivera, O.; Thalluri, S. M.; Medina, J. C.; Bizarro, M.; Perez-Alvarez, J.; Rodil, S. E.; Zeinert, A.

2016-04-01

In this work, we present the structural, optical and photocatalytic properties of BiVO4 thin films produced by a dual-magnetron sputtering process using both Bi2O3 (α-phase, 99.98 % purity) and V (99.9 % purity) targets under Ar/O2 atmosphere with a ratio of 18:2. The films were deposited varying the power applied to the targets to obtain stoichiometric films, and the monoclinic structure was achieved by post-deposition annealing. The dual process was chosen to better control the Bi/V ratio since Bi and V have very different sputtering yields. In particular, the influence of a chemical treatment using potassium hydroxide (KOH) on the optical properties and different dye discolorations (acid blue 113 and methyl orange) is discussed. The optical properties were studied by reflectance and transmittance spectroscopy, where the spectra were fitted to obtain the refractive index dispersion and the optical band gap of the BiVO4 as a function of the film structure, as determined by X-ray diffraction and Raman spectroscopy.

[Microplate luminometry for toxicity bioassay of chemicals on luciferase].

PubMed

Ge, Hui-Lin; Liu, Shu-Shen; Chen, Fu; Luo, Jin-Hui; Lü, Dai-Zhu; Su, Bing-Xia

2013-10-01

A new microplate luminometry for the toxicity bioassay of chemicals on firefly luciferase, was developed using the multifunctional microplate reader (SpectraMax M5) to measure the luminous intensity of luciferase. Efects of luciferase concentration, luciferin concentration, ATP concentration, pH, temperature, and reaction time on the luminescence were systematically investigated. It was found that ATP exerted a biphasic response on the luciferase luminescence and the maximum relative light units (RLU) occurred at an ATP concentration of 1.1 x 10(-4) mol x L(-1). The method was successfully employed in the toxic effect test of NaF, NaCl, KBr and NaBF4 on luciferase. Using nonlinear least square technique, the dose-response curves (DRC) of the 4 chemicals were accurately fitted with the coefficient of determination (R2) between the fitted and observed responses being greater than 0.99. The median effective concentration (EC50) of the 4 chemicals were accurately measured from the DRC models. Compared with some literatures, the bioassay is a fast easy-operate and cost-effective method with high accuracy.

[Studies on chemical constituents from leaves and stems of Aconitum coreanum].

PubMed

Li, Yan; Liang, Shuai

2009-05-01

To study the chemical constituents in the leaves and stems of Aconitum coreanum. The isolation and purification of chemical constituents were carried out on silica gel and polyamide column chromatographic. Their structures were identified by physico-chemical properties and spectral analysis. Five compounds were obtained and their structures were identified as guan-fu base I (1), guan-fu base R (2), beta-sitosterol (3), D-mannitol (4), daucosterol (5). Compound 2 is a new compound. Compounds 1 and 3, 4 are isolated from the leaves and stems of A. coreanum for the first time.

Isolation, purification and chemical characterization of a new angucyclinone compound produced by a new halotolerant Nocardiopsis sp. HR-4 strain.

PubMed

Hadj Rabia-Boukhalfa, Yamina; Eveno, Yannick; Karama, Solange; Selama, Okba; Lauga, Béatrice; Duran, Robert; Hacène, Hocine; Eparvier, Véronique

2017-06-01

A halotolerant Actinobacteria strain HR-4 was isolated from a salt lake soil sample in Algerian Sahara. Analysis of 16S rDNA gene sequence showed that strain HR-4 belonged to the genus Nocardiopsis. The similarity level ranges between 97.45 and 99.20% with Nocardiopsis species and Nocardiopsis rosea being the most closely related one. Morphological, physiological and phylogenetic characteristics comparisons showed significant differences with the nearest species. These data strongly suggest that strain HR-4 represents novel species. The antimicrobial activity of strain HR-4 showed an antibacterial activity against Gram-positive bacteria as well as an antifungal one. Two major natural products including a new one were isolated from the culture broth using various separation and purification procedures. The chemical structure established on the basis of spectroscopic studies NMR and by comparing with spectroscopic data from the literature of the two compounds affirm that they are classified in the group of Angucyclinones. This is the first report of a production of this type of molecules by the genus Nocardiopsis. The new natural compound was established as (-)-7-deoxy-8-O-methyltetrangomycin with a new configuration.

49 CFR 219.11 - General conditions for chemical tests.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 49 Transportation 4 2010-10-01 2010-10-01 false General conditions for chemical tests. 219.11 Section 219.11 Transportation Other Regulations Relating to Transportation (Continued) FEDERAL RAILROAD... for chemical tests. (a) Any employee who performs covered service for a railroad is deemed to have...

49 CFR 219.11 - General conditions for chemical tests.

Code of Federal Regulations, 2011 CFR

2011-10-01

... 49 Transportation 4 2011-10-01 2011-10-01 false General conditions for chemical tests. 219.11 Section 219.11 Transportation Other Regulations Relating to Transportation (Continued) FEDERAL RAILROAD... for chemical tests. (a) Any employee who performs covered service for a railroad is deemed to have...

49 CFR 219.11 - General conditions for chemical tests.

Code of Federal Regulations, 2014 CFR

2014-10-01

... 49 Transportation 4 2014-10-01 2014-10-01 false General conditions for chemical tests. 219.11 Section 219.11 Transportation Other Regulations Relating to Transportation (Continued) FEDERAL RAILROAD... for chemical tests. (a) Any employee who performs covered service for a railroad is deemed to have...

49 CFR 219.11 - General conditions for chemical tests.

Code of Federal Regulations, 2012 CFR

2012-10-01

... 49 Transportation 4 2012-10-01 2012-10-01 false General conditions for chemical tests. 219.11 Section 219.11 Transportation Other Regulations Relating to Transportation (Continued) FEDERAL RAILROAD... for chemical tests. (a) Any employee who performs covered service for a railroad is deemed to have...

49 CFR 219.11 - General conditions for chemical tests.

Code of Federal Regulations, 2013 CFR

2013-10-01

... 49 Transportation 4 2013-10-01 2013-10-01 false General conditions for chemical tests. 219.11 Section 219.11 Transportation Other Regulations Relating to Transportation (Continued) FEDERAL RAILROAD... for chemical tests. (a) Any employee who performs covered service for a railroad is deemed to have...

[Studies on chemical constituents of Valeriana officinalis].

PubMed

Jiang, Xia; Zhang, Jian-chao; Liu, Yan-wen; Fang, Yin

2007-11-01

From Valeriana officinalis L., 4 compounds were isolated and identified by various spectral analysis and chemical conversion, as valerenic acid, beta-sitosterol, ursolic acid, 4, 4', 8, 8'-tetrahydroxy-3, 3'-dimethoxyl-dibenzyl-ditetrahydrofuran and caryophyllene acide,valerane, naphthalene, linoleic acid, ethyl ester, myrtenyl acetate were identified by GC-MS. Ursolic acid and 4, 4', 8, 8'-tetrahydroxy-3, 3'-dimethoxyl-dibenzyl-ditetrahydrofuran were discovered in this plant for the first time.

[Chemical constituents from Imperata cylindrica].

PubMed

Liu, Xuan; Zhang, Binfeng; Chou, Guixin; Yang, Li; Wang, Zhengtao

2012-08-01

Chemical investigation of Imperata cylindrica led to the isolation of thirteen compounds using various chromatographic techniques. The structure of these compounds were identified as: three phenylpropanoids, 1-(3,4,5-trimethoxyphenyl)-1,2,3-propanetriol ( 1 ), 1-O-p-coumaroylglycerol (2), 4-methoxy-5-methyl coumarin-7-O-beta-D-glucopyranoside (3); four organic acids, 4-hydroxybenzene carboxylic acid(4), 3,4-dihydroxybenzoic acid (5), vanillic acid (6), 3, 4-dihydroxybutyric acid (7); one phenolic compound, salicin (8); and five triterpenes, namely, arundoin (9), cylindrin (10), fernenol (11), simiarenol (12), glutinone (13) by their physicochemical properties and spectral data analysis. Among them, compounds 1-8 were isolated from the genus Imperata for the first time.

Decomposition Pathways of Titanium Isopropoxide Ti(OiPr)4: New Insights from UV-Photodissociation Experiments and Quantum Chemical Calculations.

PubMed

Ershov, Kirill S; Kochubei, Sergei A; Kiselev, Vitaly G; Baklanov, Alexey V

2018-02-01

The UV-photodissociation at 266 nm of a widely used TiO 2 precursor, titanium tetraisopropoxide (Ti(O i Pr) 4 , TTIP), was studied under molecular-beam conditions. Using the MS-TOF technique, atomic titanium and titanium(II) oxide (TiO) were detected among the most abundant photofragments. Experimental results were rationalized with the aid of quantum chemical calculations (DLPNO-CCSD(T) and DFT). Contrary to the existing data in the literature, the new four-centered acetone-elimination reaction was found to be the primary decomposition process of TTIP. According to computational results, the effective activation barrier of this channel was ∼49 kcal/mol, which was ∼13 kcal/mol lower than that of the competing propylene elimination. The former process, followed by the dissociative loss of an H atom, was a dominating channel of TTIP unimolecular decay. The sequential loss of isopropoxy moieties via these two-step processes was supposed to produce the experimentally observed titanium atoms. In turn, the combination of these reactions with propylene elimination can lead to another detected species, TiO. These results indicate that the existing mechanisms of TTIP thermal and photoinitiated decomposition in the chemical-vapor deposition (CVD) of titanium dioxide should be reconsidered.

[Recent results in research on oscillatory chemical reactions].

PubMed

Poros, Eszter; Kurin-Csörgei, Krisztina

2014-01-01

The mechanisms of the complicated periodical phenomenas in the nature (e.g. hearth beat, sleep cycle, circadian rhythms, etc) could be understood with using the laws of nonlinear chemical systems. In this article the newest result in the research of the subfield of nonlinear chemical dynamics aimed at constructing oscillatory chemical reactions, which are novel either in composition or in configuration, are presented. In the introductory part the concept of chemical periodicity is defined, then the forms as it can appear in time and space and the methods of their study are discussed. Detailed description of the experimental work that has resulted in two significant discoveries is provided. A method was developed to design pH-oscillators which are capable of operating under close conditions. The batch pH-oscillators are more convenient to use in some proposed applications than the equivalent CSTR variant. A redox oscillator that is new in composition was found. The permanganate oxidation of some amino acids was shown to take place according to oscillatory kinetics in a narrow range of the experimental parameters. The KMnO4 - glycine - Na2HPO4 system represents the first example in the family of manganese based oscillators where amino acids is involved. In the conclusion formal analogies between the simple chemical and some more complicated biological oscillatory phenomena are mentioned and the possibility of modeling periodic processes with the use of information gained from the studies of chemical oscillations is pointed out.

Improving the representation of secondary organic aerosol (SOA) in the MOZART-4 global chemical transport model

NASA Astrophysics Data System (ADS)

Mahmud, A.; Barsanti, K.

2013-07-01

The secondary organic aerosol (SOA) module in the Model for Ozone and Related Chemical Tracers, version 4 (MOZART-4) was updated by replacing existing two-product (2p) parameters with those obtained from two-product volatility basis set (2p-VBS) fits (MZ4-C1), and by treating SOA formation from the following additional volatile organic compounds (VOCs): isoprene, propene and lumped alkenes (MZ4-C2). Strong seasonal and spatial variations in global SOA distributions were demonstrated, with significant differences in the predicted concentrations between the base case and updated model simulations. Updates to the model resulted in significant increases in annual average SOA mass concentrations, particularly for the MZ4-C2 simulation in which the additional SOA precursor VOCs were treated. Annual average SOA concentrations predicted by the MZ4-C2 simulation were 1.00 ± 1.04 μg m-3 in South America, 1.57 ± 1.88 μg m-3 in Indonesia, 0.37 ± 0.27 μg m-3 in the USA, and 0.47 ± 0.29 μg m-3 in Europe with corresponding increases of 178, 406, 311 and 292% over the base-case simulation, respectively, primarily due to inclusion of isoprene. The increases in predicted SOA mass concentrations resulted in corresponding increases in SOA contributions to annual average total aerosol optical depth (AOD) by ~ 1-6%. Estimated global SOA production was 5.8, 6.6 and 19.1 Tg yr-1 with corresponding burdens of 0.22, 0.24 and 0.59 Tg for the base-case, MZ4-C1 and MZ4-C2 simulations, respectively. The predicted SOA budgets fell well within reported ranges for comparable modeling studies, 6.7 to 96 Tg yr-1, but were lower than recently reported observationally constrained values, 50 to 380 Tg yr-1. For MZ4-C2, simulated SOA concentrations at the surface also were in reasonable agreement with comparable modeling studies and observations. Total organic aerosol (OA) mass concentrations at the surface, however, were slightly over-predicted in Europe, Amazonian regions and Malaysian Borneo

Chemical Peel

MedlinePlus

... chemical peel: Your doctor will use a brush, cotton ball, gauze or sponge to apply a chemical ... medium chemical peel: Your doctor will use a cotton-tipped applicator or gauze to apply a chemical ...

Tri-metallic ferrite oxygen carriers for chemical looping combustion

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

Siriwardane, Ranjani V.; Fan, Yueying

The disclosure provides a tri-metallic ferrite oxygen carrier for the chemical looping combustion of carbonaceous fuels. The tri-metallic ferrite oxygen carrier comprises Cu.sub.xFe.sub.yMn.sub.zO.sub.4-.delta., where Cu.sub.xFe.sub.yMn.sub.zO.sub.4-.delta. is a chemical composition. Generally, 0.5.ltoreq.x.ltoreq.2.0, 0.2.ltoreq.y.ltoreq.2.5, and 0.2.ltoreq.z.ltoreq.2.5, and in some embodiments, 0.8.ltoreq.x.ltoreq.1.2, y.ltoreq.1.2, and z.gtoreq.0.8. The tri-metallic ferrite oxygen carrier may be used in various applications for the combustion of carbonaceous fuels, including as an oxygen carrier for chemical looping combustion.

[Studies on chemical constituents from leaves of Vaccinium bracteatum].

PubMed

Li, Zeng-Liang; Zhang, Lin; Tian, Jing-Kui; Zhou, Wen-Ming

2008-09-01

To investigate the chemical constituents from the leaves of Vaccinium bracteatum. Many column chromatographic techniques were used for the isolation and separation of chemical constituents. Their structures were elucidated on the basis of spectral analysis and chemical evidences. Twelve compounds were isolated from the plant, and they were identified as chrysoeriol (1), scopoletin (2), trans-p-hydroxycinnamic acid (3), trans-p-hydroxycinnamic acid ethyl ester (4), cafeic acid ethyl ester (5), beta-sitosterol (6), iuteolin (7), quercetin (8), esculetin (9), cafeic acid (10), isolariciresinol-9-O-beta-D-xyloside (11), 10-O-trans-p-coumaroylsandoside (12). Compounds 4, 5, 11, 12 were isolated from the genus Vaccinium for the first time, and compounds 1, 2, 9, 10 were isolated from this plant for the first time.

40 CFR 721.1577 - 1,4-Benzenedicarboxylic acid, bis [4-(ethenyloxy) butyl] ester.

Code of Federal Regulations, 2011 CFR

2011-07-01

...-(ethenyloxy) butyl] ester. 721.1577 Section 721.1577 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY... Specific Chemical Substances § 721.1577 1,4-Benzenedicarboxylic acid, bis [4-(ethenyloxy) butyl] ester. (a... 1,4-benzenedicarboxylic acid, bis[4-(ethenyloxy) butyl] ester (PMN P-98-1163; CAS No. 117397-31-6...

40 CFR 721.1577 - 1,4-Benzenedicarboxylic acid, bis [4-(ethenyloxy) butyl] ester.

Code of Federal Regulations, 2010 CFR

2010-07-01

...-(ethenyloxy) butyl] ester. 721.1577 Section 721.1577 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY... Specific Chemical Substances § 721.1577 1,4-Benzenedicarboxylic acid, bis [4-(ethenyloxy) butyl] ester. (a... 1,4-benzenedicarboxylic acid, bis[4-(ethenyloxy) butyl] ester (PMN P-98-1163; CAS No. 117397-31-6...

United States Chemical Policy: Response Considerations

DTIC Science & Technology

1991-06-07

nTcn aapplicable. entew induiy r~ epr dates (g.10~Saeet o ehia Jun 87.- 30 Jun 88). rot gDocuments. DOE See authorities Block 4. Title and $ubtitle...introduction of mustard gas and gas shells to the battlefield. Between World War I and the 1980’s, infrequent use of chemical warfare occurred. In 1935 and...The period just prior to World War II included at least two known cases of chemical warfare use. In 1935 -36, Italy used mustard gas against Abyssinia

40 CFR 721.7160 - 2-Oxepanone, polymer with 4,4′-(1-methylethylidene)bisphenol and 2,2-[(1-methylethylidene)bis(4,1...

Code of Federal Regulations, 2010 CFR

2010-07-01

... 40 Protection of Environment 30 2010-07-01 2010-07-01 false 2-Oxepanone, polymer with 4,4â²-(1... Substances § 721.7160 2-Oxepanone, polymer with 4,4′-(1-methylethylidene)bisphenol and 2,2-[(1... new uses subject to reporting. (1) The chemical substance 2-oxepanone, polymer with 4,4′(1-meth-yl-eth...

Chemical genetics of Plasmodium falciparum

PubMed Central

Guiguemde, W. Armand; Shelat, Anang A.; Bouck, David; Duffy, Sandra; Crowther, Gregory J.; Davis, Paul H.; Smithson, David C.; Connelly, Michele; Clark, Julie; Zhu, Fangyi; Jiménez-Díaz, María B; Martinez, María S; Wilson, Emily B.; Tripathi, Abhai K.; Gut, Jiri; Sharlow, Elizabeth R.; Bathurst, Ian; El Mazouni, Farah; Fowble, Joseph W; Forquer, Isaac; McGinley, Paula L; Castro, Steve; Angulo-Barturen, Iñigo; Ferrer, Santiago; Rosenthal, Philip J.; DeRisi, Joseph L; Sullivan, David J.; Lazo, John S.; Roos, David S.; Riscoe, Michael K.; Phillips, Margaret A.; Rathod, Pradipsinh K.; Van Voorhis, Wesley C.; Avery, Vicky M; Guy, R. Kiplin

2010-01-01

Malaria caused by Plasmodium falciparum is a catastrophic disease worldwide (880,000 deaths yearly). Vaccine development has proved difficult and resistance has emerged for most antimalarials. In order to discover new antimalarial chemotypes, we have employed a phenotypic forward chemical genetic approach to assay 309,474 chemicals. Here we disclose structures and biological activity of the entire library, many of which exhibited potent in vitro activity against drug resistant strains, and detailed profiling of 172 representative candidates. A reverse chemical genetic study identified 19 new inhibitors of 4 validated drug targets and 15 novel binders among 61 malarial proteins. Phylochemogenetic profiling in multiple organisms revealed similarities between Toxoplasma gondii and mammalian cell lines and dissimilarities between P. falciparum and related protozoans. One exemplar compound displayed efficacy in a murine model. Overall, our findings provide the scientific community with new starting points for malaria drug discovery. PMID:20485428

CH 4/NH 3/H 2O spark tholin: Chemical analysis and interaction with Jovian aqueous clouds

NASA Astrophysics Data System (ADS)

McDonald, Gene D.; Khare, Bishun N.; Reid Thompson, W.; Sagan, Carl

1991-12-01

The organic solid (tholin) produced by spark discharge in a CH 4 + NH 3 + H 2O atmosphere is investigated, along with the separable components of its water-soluble fraction. The chemistry of this material serves as a provisional model for the interaction of Jovian organic heteropolymers with the deep aqueous clouds of Jupiter. Intact (unhydrolyzed) tholin is resolved into four chemically distinct fractions by high-pressure liquid chromatography (HPLC). Gel filtration chromatography reveals abundant components at molecular weights ⋍600-700 and 200-300 Da. Gas chromatography/mass spectrometry of derivatized hydrolysis products of unfractionated tholin shows about 10% by mass protein and nonprotein amino acids, chiefly glycine, alanine, aspartic acid, β-alanine, and β-aminobutyric acid, and 12% by mass other organic acids and hydroxy acids. The stereospecificity of alanine is investigated and shown to be racemic. The four principal HPLC fractions yield distinctly different proportions of amino acids. Chemical tests show that small peptides or organic molecules containing multiple amino acid precursors are a possibility in the intact tholins, but substantial quantities of large peptides are not indicated. Candidate 700-Da molecules have a central unsaturated, hydrocarbon- and nitrile-rich core, linked by acid-labile (ester or amide) bonds to amino acid and carboxylic acid side groups. The core is probably not HCN "polymer." The concentration of amino acids from tholin hydrolysis in the lower aqueous clouds of Jupiter, about 0.1 μ M, is enough to maintain small populations of terrestrial microorganisms even if the amino acids must serve as the sole carbon source.

CON4EI: Evaluation of QSAR models for hazard identification and labelling of eye irritating chemicals.

PubMed

Geerts, L; Adriaens, E; Alépée, N; Guest, R; Willoughby, J A; Kandarova, H; Drzewiecka, A; Fochtman, P; Verstraelen, S; Van Rompay, A R

2018-06-01

Assessment of ocular irritation is a regulatory requirement in safety evaluation of industrial and consumer products. Although a number of in vitro ocular irritation assays exist, none are capable of fully categorizing chemicals as stand-alone assays. Therefore, the CEFIC-LRI-AIMT6-VITO CON4EI (CONsortium for in vitro Eye Irritation testing strategy) project was developed to assess the reliability of eight in vitro test methods and computational models as well as establishing an optimal tiered-testing strategy. For three computational models (Toxtree, and Case Ultra EYE_DRAIZE and EYE_IRR) performance parameters were calculated. Coverage ranged from 15 to 58%. Coverage was 2 to 3.4 times higher for liquids than for solids. The lowest number of false positives (5%) was reached with EYE_IRR; this model however also gave a high number of false negatives (46%). The lowest number of false negatives (25%) was seen with Toxtree; for liquids Toxtree predicted the lowest number of false negatives (11%), for solids EYE_DRAIZE did (17%). It can be concluded that the training sets should be enlarged with high quality data. The tested models are not yet sufficiently powerful for stand-alone evaluations, but that they can surely become of value in an integrated weight-of-evidence approach in hazard assessment. Copyright © 2017 Elsevier Ltd. All rights reserved.

40 CFR 721.5279 - 2,7-Naphthalenedisulfonic acid, 4-amino-3-[[4′2-amino-4-[(3-butoxy-2-hydroxypropyl)amino]phebyl...

Code of Federal Regulations, 2011 CFR

2011-07-01

... reporting. (1) The chemical substance identified as 2,7-naphthalenedisulfonic acid, 4-amino-3-[[4′2-amino-4... 40 Protection of Environment 31 2011-07-01 2011-07-01 false 2,7-Naphthalenedisulfonic acid, 4-amino-3-[[4â²2-amino-4-[(3-butoxy-2-hydroxypropyl)amino]phebyl]azo]-3,3â²-dimethyl[1,1â²-biphenyl]-4-yl...

40 CFR 721.5279 - 2,7-Naphthalenedisulfonic acid, 4-amino-3-[[4′2-amino-4-[(3-butoxy-2-hydroxypropyl)amino]phebyl...

Code of Federal Regulations, 2010 CFR

2010-07-01

... reporting. (1) The chemical substance identified as 2,7-naphthalenedisulfonic acid, 4-amino-3-[[4′2-amino-4... 40 Protection of Environment 30 2010-07-01 2010-07-01 false 2,7-Naphthalenedisulfonic acid, 4-amino-3-[[4â²2-amino-4-[(3-butoxy-2-hydroxypropyl)amino]phebyl]azo]-3,3â²-dimethyl[1,1â²-biphenyl]-4-yl...

[Chemical constituents from stems of Ilex pubescens].

PubMed

Xing, Xian-dong; Zhang, Qian; Feng, Feng; Liu, Wen-yuan

2012-09-01

To study the chemical constituents from the stems of Ilex pubescens Hook. et Am. The chemical constituents were isolated and purified by various column chromatographic methods with diatomite, silica gel, ODS and Sephadex LH-20. Their structures were identified on physical properties and spectroscopic methods. Nine compounds were isolated and determined as luteolin(1), quercetin(2), hyperoside(3), rutin(4), 1, 5-dihydroxy-3-methyl-anthraquinone(5),3,5-dimethoxy-4-hydroxy-benzoic acid-1-O-beta-D-glucoside(6), hexadecanoic acid(7), stearic acid(8), n-tetratriacontanol(9), respectively. All the compounds are isolated from this plant for the first time, and compounds 5 and 6 are isolated from this genus for the first time.

Coupling passive sampling with in vitro bioassays and chemical analysis to understand combined effects of bioaccumulative chemicals in blood of marine turtles.

PubMed

Jin, Ling; Escher, Beate I; Limpus, Colin J; Gaus, Caroline

2015-11-01

Conventional target analysis of biological samples such as blood limits our ability to understand mixture effects of chemicals. This study aimed to establish a rapid passive sampling technique using the polymer polydimethylsiloxane (PDMS) for exhaustive extraction of mixtures of neutral organic chemicals accumulated in blood of green turtles, in preparation for screening in in vitro bioassays. We designed a PDMS-blood partitioning system based on the partition coefficients of chemicals between PDMS and major blood components. The sampling kinetics of hydrophobic test chemicals (polychlorinated dibenzo-p-dioxins; PCDDs) from blood into PDMS were reasonably fast reaching steady state in <96 h. The geometric mean of the measured PDMS-blood partition coefficients for PCDDs, polychlorinated biphenyls (PCBs) and polybrominated diphenyl ethers (PBDEs) was 14 L blood kg PDMS(-1) and showed little variability (95% confidence interval from 8.4 to 29) across a wide range of hydrophobicity (logKow 5.7-8.3). The mass transfer of these chemicals from 5 mL blood into 0.94 g PDMS was 62-84%, which is similar to analytical recoveries in conventional solvent extraction methods. The validated method was applied to 15 blood samples from green turtles with known concentrations of PCDD/Fs, dioxin-like PCBs, PBDEs and organochlorine pesticides. The quantified chemicals explained most of the dioxin-like activity (69-98%), but less than 0.4% of the oxidative stress response. The results demonstrate the applicability of PDMS-based passive sampling to extract bioaccumulative chemicals from blood as well as the value of in vitro bioassays for capturing the combined effects of unknown and known chemicals. Copyright © 2015 Elsevier Ltd. All rights reserved.

[Studies on the chemical constituents of the fruit of Xylocarpus granatum].

PubMed

Cheng, Fan; Zhou, Yuan; Zou, Kun; Wu, Jun

2009-08-01

To study the chemical constituents of the fruit of Xylocarpus granatum. The chemical constituents were isolated by chromatographic methods and their structures were elucidated by NMR spectra and physicochemical properties. Ten compounds were isolated from the fruit of Xylocarpus granatum and the structures of them were identified as spicatin (1), xyloccensin K(2), 6-acetoxycedrodorin (3), aurantiamide acetate (4), (+)-catechin (5), alpha-tocopherol (6), abscisic acid (7), daucosterol (8), 4-hydroxybenzoic acid (9) and ethyl 3,4-dihydroxybenzoate (10). Compound 4 -10 are isolated from this plant for the first time.

Chemical Emergencies

MedlinePlus

When a hazardous chemical has been released, it may harm people's health. Chemical releases can be unintentional, as in the case of an ... the case of a terrorist attack with a chemical weapon. Some hazardous chemicals have been developed by ...

High-throughput screening of chemical effects on ...

EPA Pesticide Factsheets

Disruption of steroidogenesis by environmental chemicals can result in altered hormone levels causing adverse reproductive and developmental effects. A high-throughput assay using H295R human adrenocortical carcinoma cells was used to evaluate the effect of 2,060 chemical samples on steroidogenesis via HPLC-MS/MS quantification of 10 steroid hormones, including progestagens, glucocorticoids, androgens, and estrogens. The study employed a three stage screening strategy. The first stage established the maximum tolerated concentration (MTC; >70% viability) per sample. The second stage quantified changes in hormone levels at the MTC while the third stage performed concentration-response (CR) on a subset of samples. At all stages, cells were pre-stimulated with 10 µM forskolin for 48 h to induce steroidogenesis followed by chemical treatment for 48 h. Of the 2,060 chemical samples evaluated, 524 samples were selected for six-point CR screening, based in part on significantly altering at least 4 hormones at the MTC. CR screening identified 232 chemical samples with concentration-dependent effects on 17β-estradiol and/or testosterone, with 411 chemical samples showing an effect on at least one hormone across the steroidogenesis pathway. Clustering of the concentration-dependent chemical-mediated steroid hormone effects grouped chemical samples into five distinct profiles generally representing putative mechanisms of action, including CYP17A1 and HSD3B inhibition. A d

Computational insights into the molecular interactions of environmental xenoestrogens 4-tert-octylphenol, 4-nonylphenol, bisphenol A (BPA), and BPA metabolite, 4-methyl-2, 4-bis (4-hydroxyphenyl) pent-1-ene (MBP) with human sex hormone-binding globulin.

PubMed

Sheikh, Ishfaq A; Tayubi, Iftikhar A; Ahmad, Ejaz; Ganaie, Majid A; Bajouh, Osama S; AlBasri, Samera F; Abdulkarim, Ibtihal M J; Beg, Mohd A

2017-01-01

Environmental contamination has been one of the major drawbacks of the industrial revolution. Several man-made chemicals are constantly released into the environment during the manufacturing process and by leaching from the industrial products. As a result, human and animal populations are exposed to these synthetic chemicals on a regular basis. Many of these chemicals have adverse effects on the physiological functions, particularly on the hormone systems in human and animals and are called endocrine disrupting chemicals (EDCs). Bisphenol A (BPA), 4-tert-octylphenol (OP), and 4-nonylphenol (NP) are three high volume production EDCs that are widely used for industrial purposes and are present ubiquitously in the environment. Bisphenol A is metabolized in the human body to a more potent compound (MBP: 4-Methyl-2, 4-bis (4-hydroxyphenyl) pent-1-ene). Epidemiological and experimental studies have shown the three EDCs to be associated with adverse effects on reproductive system in human and animals. Sex hormone-binding globulin (SHBG) is a circulatory protein that binds sex steroids and is a potential target for endocrine disruptors in the human body. The current study was done in order to understand the binding mechanism of OP, BPA, NP, and MBP with human SHBG using in silico approaches. All four compounds showed high binding affinity with SHBG, however, the binding affinity values were higher (more negative) for MBP and NP than for OP and BPA. The four ligands interacted with 19-23 residues of SHBG and a consistent overlapping of the interacting residues for the four ligands with the residues for the natural ligand, dihydrotestosterone (DHT; 82-91% commonality) was shown. The overlapping SHBG interacting residues among DHT and the four endocrine disruptors suggested that these compounds have potential for interference and disruption in the steroid binding function. Copyright © 2016 Elsevier Inc. All rights reserved.

Estrogenic activities of chemicals related to food contact plastics and rubbers tested by the yeast two-hybrid assay.

PubMed

Ogawa, Yuko; Kawamura, Yoko; Wakui, Chiseko; Mutsuga, Motoh; Nishimura, Tetsuji; Tanamoto, Kenichi

2006-04-01

Food contact plastics and rubbers possibly contain many kinds of chemicals such as monomers, oligomers, additives, degradation products of polymers and additives, and impurities. Among them, bisphenol A, nonylphenol, benzylbutyl phthalate, styrene oligomers and hydroxylated benzophenones have been reported to possess estrogenic activities. In this study, other chemicals related to food contact plastics and rubbers, and their metabolites induced by the S9-mixture were tested for their estrogenic activities using the yeast two-hybrid assay. Among the 150 chemicals, 10 chemicals such as bis(4-hydroxyphenyl) methane, 4-cyclohexylphenol, 4-phenylphenol, 4,4'-isopropylidenediphenol alkylphosphite, two type of styrenated phenol (including mono type), tris(nonylphenyl) phosphite, 2,2'-dihydroxy-4-methoxybenzophenone, 2-hydroxy-4-methoxybenzophenone and 2,4-diphenyl-4-methyl-1-pentene, their metabolites and the metabolites of 6 other chemicals, such as 2-(phenylmethyl) phenol, styrenated phenol (di and tri type), 1-(N-phenylamino)naphthalene, 4-tert-butylphenylsalicylate, nonylphenol ethoxylates and 2-methyl-6-tert-butylphenol, displayed estrogenic activities. All of them contained a phenol group in their chemical structures or formed one easily by hydrolysis or metabolism. However, most of the chemicals related to food contact plastics and rubbers, and their metabolites did not show any estrogenicity.

Chemical Demilitarization Assembled Chemical Weapons Alternatives (Chem Demil-ACWA)

DTIC Science & Technology

2015-12-01

Weapons Alternatives (Chem Demil-ACWA) is performing a portion of the chemical warfare materiel elimination mission. In 1996, Congress and the...Selected Acquisition Report (SAR) RCS: DD-A&T(Q&A)823-243 Chemical Demilitarization-Assembled Chemical Weapons Alternatives (Chem Demil-ACWA) As...Date Assigned: December 19, 2010 Program Information Program Name Chemical Demilitarization-Assembled Chemical Weapons Alternatives (Chem Demil

40 CFR 721.7160 - 2-Oxepanone, polymer with 4,4′-(1-methylethylidene)bisphenol and 2,2-[(1-methylethylidene)bis(4,1...

Code of Federal Regulations, 2011 CFR

2011-07-01

... new uses subject to reporting. (1) The chemical substance 2-oxepanone, polymer with 4,4′(1-meth-yl-eth-yli-dene)bi-sphen-ol and 2,2-[(1-meth-yl-eth-yli-dene) bis(4,1-phen-yl-ene-oxy-meth-ylene)]bi-soxi...

40 CFR 721.7160 - 2-Oxepanone, polymer with 4,4′-(1-methylethylidene)bisphenol and 2,2-[(1-methylethylidene)bis(4,1...

Code of Federal Regulations, 2013 CFR

2013-07-01

... new uses subject to reporting. (1) The chemical substance 2-oxepanone, polymer with 4,4′(1-meth-yl-eth-yli-dene)bi-sphen-ol and 2,2-[(1-meth-yl-eth-yli-dene) bis(4,1-phen-yl-ene-oxy-meth-ylene)]bi-soxi...

40 CFR 721.7160 - 2-Oxepanone, polymer with 4,4′-(1-methylethylidene)bisphenol and 2,2-[(1-methylethylidene)bis(4,1...

Code of Federal Regulations, 2014 CFR

2014-07-01

... new uses subject to reporting. (1) The chemical substance 2-oxepanone, polymer with 4,4′(1-meth-yl-eth-yli-dene)bi-sphen-ol and 2,2-[(1-meth-yl-eth-yli-dene) bis(4,1-phen-yl-ene-oxy-meth-ylene)]bi-soxi...

40 CFR 721.7160 - 2-Oxepanone, polymer with 4,4′-(1-methylethylidene)bisphenol and 2,2-[(1-methylethylidene)bis(4,1...

Code of Federal Regulations, 2012 CFR

2012-07-01

... new uses subject to reporting. (1) The chemical substance 2-oxepanone, polymer with 4,4′(1-meth-yl-eth-yli-dene)bi-sphen-ol and 2,2-[(1-meth-yl-eth-yli-dene) bis(4,1-phen-yl-ene-oxy-meth-ylene)]bi-soxi...

Design, Synthesis, and Chemical and Biological Properties of Cyclic ADP-4-Thioribose as a Stable Equivalent of Cyclic ADP-Ribose.

PubMed

Tsuzuki, Takayoshi; Takano, Satoshi; Sakaguchi, Natsumi; Kudoh, Takashi; Murayama, Takashi; Sakurai, Takashi; Hashii, Minako; Higashida, Haruhiro; Weber, Karin; Guse, Andreas H; Kameda, Tomoshi; Hirokawa, Takatsugu; Kumaki, Yasuhiro; Arisawa, Mitsuhiro; Potter, Barry V L; Shuto, Satoshi

2014-01-01

Here we describe the successful synthesis of cyclic ADP-4-thioribose (cADPtR, 3 ), designed as a stable mimic of cyclic ADP-ribose (cADPR, 1 ), a Ca 2+ -mobilizing second messenger, in which the key N1-β-thioribosyladenosine structure was stereoselectively constructed by condensation between the imidazole nucleoside derivative 8 and the 4-thioribosylamine 7 via equilibrium in 7 between the α-anomer ( 7α ) and the β-anomer ( 7β ) during the reaction course. cADPtR is, unlike cADPR, chemically and biologically stable, while it effectively mobilizes intracellular Ca 2+ like cADPR in various biological systems, such as sea urchin homogenate, NG108-15 neuronal cells, and Jurkat T-lymphocytes. Thus, cADPtR is a stable equivalent of cADPR, which can be useful as a biological tool for investigating cADPR-mediated Ca 2+ -mobilizing pathways.

Chemical studies of H chondrites. 4: New data and comparison of Antarctic suites

NASA Astrophysics Data System (ADS)

Wolf, Stephen F.; Lipschutz, Michael E.

1995-02-01

We report data for the trace elements Au, Co, Sb, Ga, Rb, Ag, Se, Cs, Te, Zn, Cd, Bi, Ti, and In (ordered by putative volatility during nebular condensation and accretion) determined by neutron activation analysis in 13 H5 chondrites from Victoria Land and 20 H4-6 chondrites from Queen Maud Land, Antarctica. These and earlier results provide Antarctic sample suites of 34 chondrites from Victoria Land and 25 from Queen Maud Land. Treatment of data for the most volatile 10 elements (Rb to In) in these studies by multivariate statistical techniques more robust, as well as more conservative, than conventional linear discriminant analysis and logistic regression demonstrates that compositions differ at marginally significant levels. This difference cannot be explained by trivial (terrestrial) causes and becomes more significant, despite the smaller size of the database, when comparisons are limited to data from a single analyst and when all upper limits are eliminated from consideration. The Victoria Land and Queen Maud Land suites have different mean terrestrial ages (approximately 300 kyr and approximately 100 kyr, respectively) and age distributions, suggesting that a time-dependent variation of chondritic sources with different thermal histories is responsible. As a result, these two Antarctic suites are, on average, chemically distinguishable from each other. Since H chondrites serve as a paradigm for other meteorite classes, these results indicate that the near-Earth populations of planetary materials varied with time on the 105-year timescale.

Chemical studies of H chondrites. 4: New data and comparison of Antarctic suites

NASA Technical Reports Server (NTRS)

Wolf, Stephen F.; Lipschutz, Michael E.

1995-01-01

We report data for the trace elements Au, Co, Sb, Ga, Rb, Ag, Se, Cs, Te, Zn, Cd, Bi, Ti, and In (ordered by putative volatility during nebular condensation and accretion) determined by neutron activation analysis in 13 H5 chondrites from Victoria Land and 20 H4-6 chondrites from Queen Maud Land, Antarctica. These and earlier results provide Antarctic sample suites of 34 chondrites from Victoria Land and 25 from Queen Maud Land. Treatment of data for the most volatile 10 elements (Rb to In) in these studies by multivariate statistical techniques more robust, as well as more conservative, than conventional linear discriminant analysis and logistic regression demonstrates that compositions differ at marginally significant levels. This difference cannot be explained by trivial (terrestrial) causes and becomes more significant, despite the smaller size of the database, when comparisons are limited to data from a single analyst and when all upper limits are eliminated from consideration. The Victoria Land and Queen Maud Land suites have different mean terrestrial ages (approximately 300 kyr and approximately 100 kyr, respectively) and age distributions, suggesting that a time-dependent variation of chondritic sources with different thermal histories is responsible. As a result, these two Antarctic suites are, on average, chemically distinguishable from each other. Since H chondrites serve as a paradigm for other meteorite classes, these results indicate that the near-Earth populations of planetary materials varied with time on the 10(exp 5)-year timescale.

New Chemicals Program under TSCA Chemical Categories Document

EPA Pesticide Factsheets

The categories included in this compilation represent chemicals for which sufficient assessment experience has been accumulated so that hazard concerns and testing recommendations vary little from chemical to chemical within the category.

40 CFR 721.10624 - Dicyclohexylmethane-4,4'-diisocyanate, polymer with ethoxylated, propoxylated polyethers (generic).

Code of Federal Regulations, 2014 CFR

2014-07-01

..., polymer with ethoxylated, propoxylated polyethers (generic). 721.10624 Section 721.10624 Protection of...,4'-diisocyanate, polymer with ethoxylated, propoxylated polyethers (generic). (a) Chemical substance... dicyclohexylmethane-4,4'-diisocyanate, polymer with ethoxylated, propoxylated polyethers (PMN P-12-326) is subject to...

40 CFR 721.10624 - Dicyclohexylmethane-4,4'-diisocyanate, polymer with ethoxylated, propoxylated polyethers (generic).

Code of Federal Regulations, 2013 CFR

2013-07-01

..., polymer with ethoxylated, propoxylated polyethers (generic). 721.10624 Section 721.10624 Protection of...,4'-diisocyanate, polymer with ethoxylated, propoxylated polyethers (generic). (a) Chemical substance... dicyclohexylmethane-4,4'-diisocyanate, polymer with ethoxylated, propoxylated polyethers (PMN P-12-326) is subject to...

40 CFR 721.10043 - Dineopentyl-4-substituted phthalate (generic).

Code of Federal Regulations, 2011 CFR

2011-07-01

... 40 Protection of Environment 31 2011-07-01 2011-07-01 false Dineopentyl-4-substituted phthalate... Specific Chemical Substances § 721.10043 Dineopentyl-4-substituted phthalate (generic). (a) Chemical... as dineopentyl-4-substituted phthalate (PMN P-02-697) is subject to reporting under this section for...

40 CFR 721.10043 - Dineopentyl-4-substituted phthalate (generic).

Code of Federal Regulations, 2014 CFR

2014-07-01

... 40 Protection of Environment 31 2014-07-01 2014-07-01 false Dineopentyl-4-substituted phthalate... Specific Chemical Substances § 721.10043 Dineopentyl-4-substituted phthalate (generic). (a) Chemical... as dineopentyl-4-substituted phthalate (PMN P-02-697) is subject to reporting under this section for...

40 CFR 721.10043 - Dineopentyl-4-substituted phthalate (generic).

Code of Federal Regulations, 2010 CFR

2010-07-01

... 40 Protection of Environment 30 2010-07-01 2010-07-01 false Dineopentyl-4-substituted phthalate... Specific Chemical Substances § 721.10043 Dineopentyl-4-substituted phthalate (generic). (a) Chemical... as dineopentyl-4-substituted phthalate (PMN P-02-697) is subject to reporting under this section for...

40 CFR 721.10043 - Dineopentyl-4-substituted phthalate (generic).

Code of Federal Regulations, 2012 CFR

2012-07-01

... 40 Protection of Environment 32 2012-07-01 2012-07-01 false Dineopentyl-4-substituted phthalate... Specific Chemical Substances § 721.10043 Dineopentyl-4-substituted phthalate (generic). (a) Chemical... as dineopentyl-4-substituted phthalate (PMN P-02-697) is subject to reporting under this section for...

The Chemical Composition of Maple Syrup

ERIC Educational Resources Information Center

Ball, David W.

2007-01-01

Maple syrup is one of several high-sugar liquids that humans consume. However, maple syrup is more than just a concentrated sugar solution. Here, we review the chemical composition of maple syrup. (Contains 4 tables and 1 figure.)

An integrated multi-label classifier with chemical-chemical interactions for prediction of chemical toxicity effects.

PubMed

Liu, Tao; Chen, Lei; Pan, Xiaoyong

2018-05-31

Chemical toxicity effect is one of the major reasons for declining candidate drugs. Detecting the toxicity effects of all chemicals can accelerate the procedures of drug discovery. However, it is time-consuming and expensive to identify the toxicity effects of a given chemical through traditional experiments. Designing quick, reliable and non-animal-involved computational methods is an alternative way. In this study, a novel integrated multi-label classifier was proposed. First, based on five types of chemical-chemical interactions retrieved from STITCH, each of which is derived from one aspect of chemicals, five individual classifiers were built. Then, several integrated classifiers were built by integrating some or all individual classifiers. By testing the integrated classifiers on a dataset with chemicals and their toxicity effects in Accelrys Toxicity database and non-toxic chemicals with their performance evaluated by jackknife test, an optimal integrated classifier was selected as the proposed classifier, which provided quite high prediction accuracies and wide applications. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

[Effect of chemical air pollution on congenital morphogenetic variants].

PubMed

Kotysheva, E N

2011-01-01

The paper presents the results of investigating the impact of chemical ambient air pollution on congenital morphogenetic variants (CMVs) in 4-7-year-old children. CMVs have been ascertained to depend on the pattern and level of chemical ambient air pollution. Mild morphogenetic disorders develop in the conceptive, organogenetic, and early fetogenetic periods.

Modern Chemical Technology, Guidebook for Chemical Technicians.

ERIC Educational Resources Information Center

Pecsok, Robert L.; Chapman, Kenneth

This volume is a part of the ACS "Modern Chemical Technology" (ChemTeC) curriculum that is developed for chemical technicians. It is intended as a handbook that will be used throughout the instruction. Safety is stressed in eight of the ten chapters under the headings: safety in the chemical laboratory, personal protective equipment, fire safety…

2(2,4,5-Trichlorophenoxy) propionic acid (2,4,5-TP)

Integrated Risk Information System (IRIS)

2 ( 2,4,5 - Trichlorophenoxy ) propionic acid ( 2,4,5 - TP ) ; CASRN 93 - 72 - 1 Human health assessment information on a chemical substance is included in the IRIS database only after a comprehensive review of toxicity data , as outlined in the IRIS assessment development process . Sections I ( Hea

[Study on chemical constituents from Schisandra chinensis stem].

PubMed

Zheng, Li-shi; Du, Shu-shan; Cai, Qian

2014-10-01

To separate and identify the chemical constituents from the stem of Schisandra chinensis. Various chromatographic techniques were used to separate and purify the chemical constituents from 95% ethanol extraction of the stem of Schisandra chinensis. Their structures were elucidated based on the physico-chemical properties and spectral data. Ten compounds were obtained and elucidated as (+)-deoxyschizandrin (1), γ-schizandrin (2), wuweizisu C (3), gomisin N (4), schizandrin (5), anwuweizic acid (6), (-)-dihydroguaiaretic acid (7), tetradecanoic acid (8), β-sitosterol (9) and daucosterol (10). Compounds 6-8 are obtained from the stem of Schisandra chinensis for the first time.

[Studies on chemical constituents of aerial parts of Ammopiptanthus mongolicus].

PubMed

Tian, Xiao-Ming; Chen, Shi-Zhong; Tu, Peng-Fei; Lei, Lian-Di

2008-10-01

To investigate the chemical constituents of the aerial parts of Ammopiptanthus mongolicus. The chemical constituents were isolated by various column chromatographic methods. The structures were identified by spectral data. Ten compounds were isolated and identified as m-hydroxybenzoic acid (1), 1-(4-hydroxyphenyl) ethanone (2), beta-sitosterol (3), (-)-syringaresinol (4), (+)-lariciresinol (5), blumenol A (6), blumenol B (7), beta-daucosterol (8), coniferin (9), syringin (10). The ten compounds were obtained from the genus Ammopiptanthus for the first time.

40 CFR 721.10187 - 4-Morpholinepropanamine, N-(1,3-dimethylbutylidene)-.

Code of Federal Regulations, 2010 CFR

2010-07-01

...-morpholinepropanamine, N-(1,3-dimethylbutylidene)- (PMN P-05-186, Chemical A; CAS No. 1003863-30-6) is subject to... 40 Protection of Environment 30 2010-07-01 2010-07-01 false 4-Morpholinepropanamine, N-(1,3... Specific Chemical Substances § 721.10187 4-Morpholinepropanamine, N-(1,3-dimethylbutylidene)-. (a) Chemical...

Ab initio chemical kinetics for SiH3 reactions with Si(x)H2x+2 (x = 1-4).

PubMed

Raghunath, P; Lin, M C

2010-12-30

Gas-phase kinetics and mechanisms of SiH(3) reactions with SiH(4), Si(2)H(6), Si(3)H(8), and Si(4)H(10), processes of relevance to a-Si thin-film deposition, have been investigated by ab initio molecular orbital and transition-state theory (TST) calculations. Geometric parameters of all the species involved in the title reactions were optimized by density functional theory at the B3LYP and BH&HLYP levels with the 6-311++G(3df,2p) basis set. The potential energy surface of each reaction was refined at the CCSD(T)/6-311++G(3df,2p) level of theory. The results show that the most favorable low energy pathways in the SiH(3) reactions with these silanes occur by H abstraction, leading to the formation of SiH(4) + Si(x)H(2x+1) (silanyl) radicals. For both Si(3)H(8) and n-Si(4)H(10) reactions, the lowest energy barrier channels take place by secondary Si-H abstraction, yielding SiH(4) + s-Si(3)H(7) and SiH(4) + s-Si(4)H(9), respectively. In the i-Si(4)H(10) reaction, tertiary Si-H abstraction has the lowest barrier producing SiH(4) + t-Si(4)H(9). In addition, direct SiH(3)-for-X substitution reactions forming Si(2)H(6) + X (X = H or silanyls) can also occur, but with significantly higher reaction barriers. A comparison of the SiH(3) reactions with the analogous CH(3) reactions with alkanes has been made. The rate constants for low-energy product channels have been calculated for the temperature range 300-2500 K by TST with Eckart tunneling corrections. These results, together with predicted heats of formation of various silanyl radicals and Si(4)H(10) isomers, have been tabulated for modeling of a-Si:H film growth by chemical vapor deposition.

Chemical preconcentrator

DOEpatents

Manginell, Ronald P.; Frye-Mason, Gregory C.

2001-01-01

A chemical preconcentrator is disclosed with applications to chemical sensing and analysis. The preconcentrator can be formed by depositing a resistive heating element (e.g. platinum) over a membrane (e.g. silicon nitride) suspended above a substrate. A coating of a sorptive material (e.g. a microporous hydrophobic sol-gel coating or a polymer coating) is formed on the suspended membrane proximate to the heating element to selective sorb one or more chemical species of interest over a time period, thereby concentrating the chemical species in the sorptive material. Upon heating the sorptive material with the resistive heating element, the sorbed chemical species are released for detection and analysis in a relatively high concentration and over a relatively short time period. The sorptive material can be made to selectively sorb particular chemical species of interest while not substantially sorbing other chemical species not of interest. The present invention has applications for use in forming high-sensitivity, rapid-response miniaturized chemical analysis systems (e.g. a "chem lab on a chip").

Structural flexibility in magnetocaloric RE 5T 4 (RE=rare-earth; T=Si,Ge,Ga) materials: Effect of chemical substitution on structure, bonding and properties

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

Misra, Sumohan

The binary, ternary and multicomponent intermetallic compounds of rare-earth metals (RE) with group 14 elements (Tt) at the RE 5Tt 4 stoichiometry have been known for over 30 years, but only in the past decade have these materials become a gold mine for solid-state chemistry, materials science and condensed matter physics. It all started with the discovery of a giant magnetocaloric effect in Gd 5Si 2Ge 2, along with other extraordinary magnetic properties, such as a colossal magnetostriction and giant magnetoresistance. The distinctiveness of this series is in the remarkable flexibility of the chemical bonding between well-defined, subnanometer-thick slabs andmore » the resultant magnetic, transport, and thermodynamic properties of these materials. This can be controlled by varying either or both RE and Tt elements, including mixed rare-earth elements on the RE sites and different group 14 (or T = group 13 or 15) elements occupying the Tt sites. In addition to chemical means, the interslab interactions are also tunable by temperature, pressure, and magnetic field. Thus, this system provides a splendid 'playground' to investigate the interrelationships among composition, structure, physical properties, and chemical bonding. The work presented in this dissertation involving RE 5T 4 materials has resulted in the successful synthesis, characterization, property measurements, and theoretical analyses of various new intermetallic compounds. The results provide significant insight into the fundamental magnetic and structural behavior of these materials and help us better understand the complex link between a compound's composition, its observed structure, and its properties.« less

Identification of Chemical Toxicity Using Ontology Information of Chemicals.

PubMed

Jiang, Zhanpeng; Xu, Rui; Dong, Changchun

2015-01-01

With the advance of the combinatorial chemistry, a large number of synthetic compounds have surged. However, we have limited knowledge about them. On the other hand, the speed of designing new drugs is very slow. One of the key causes is the unacceptable toxicities of chemicals. If one can correctly identify the toxicity of chemicals, the unsuitable chemicals can be discarded in early stage, thereby accelerating the study of new drugs and reducing the R&D costs. In this study, a new prediction method was built for identification of chemical toxicities, which was based on ontology information of chemicals. By comparing to a previous method, our method is quite effective. We hope that the proposed method may give new insights to study chemical toxicity and other attributes of chemicals.

Walking over 4 Gya: Chemical Evolution from Photochemistry to Mineral and Organic Chemistries Leading to an RNA World

NASA Astrophysics Data System (ADS)

Kawamura, Kunio; Maurel, Marie-Christine

2017-09-01

Here we overview the chemical evolution of RNA molecules from inorganic material through mineral-mediated RNA formation compatible with the plausible early Earth environments. Pathways from the gas-phase reaction to the formation of nucleotides, activation and oligomerization of nucleotides, seem to be compatible with specific environments. However, how these steps interacted is not clear since the chemical conditions are frequently different and can be incompatible between them; thus the products would have migrated from one place to another, suitable for further chemical evolution. In this review, we summarize certain points to scrutinize the RNA World hypothesis.

Chemical Preparation Laboratory for IND Candidate Compounds.

DTIC Science & Technology

1987-01-30

A 1791 CA PUEPARA 0 0 t MIND T UNCLAS S I FI ED F/G 7/ 3 ML LmD ..I ~ 32 92. MICRCQ(CP RESOLUTION ItS’ rIAR NATIL’N-. - .&ALL- I-. AD Chemical...UTWORMT 3 D4STRIMUTION’ AVAiLASILtur o EPOtrT 2b. IE CLSSIICAION DO14j WG CHEULEApproved for public release; Zb. ECLSSIICATO*4OOWGRADNG O4EULEdistribution...Ribofuranosyl-l, 2,4-triazole- 3 -carboxamidine hydrochloride; methyl- 4-chloro-5-(2,4-dichlorophenyl)-l(H)pyrazole- 3 -carboxylate; 3 -deazauridine; l-,-D

40 CFR 721.10164 - Benzenecarboximidamide, N-hydroxy-4-nitro-.

Code of Federal Regulations, 2010 CFR

2010-07-01

... 40 Protection of Environment 30 2010-07-01 2010-07-01 false Benzenecarboximidamide, N-hydroxy-4... Specific Chemical Substances § 721.10164 Benzenecarboximidamide, N-hydroxy-4-nitro-. (a) Chemical substance... benzenecarboximidamide, N-hydroxy-4-nitro- (PMN P-08-36; CAS No. 1613-86-1) is subject to reporting under this section...

40 CFR 721.10164 - Benzenecarboximidamide, N-hydroxy-4-nitro-.

Code of Federal Regulations, 2011 CFR

2011-07-01

... 40 Protection of Environment 31 2011-07-01 2011-07-01 false Benzenecarboximidamide, N-hydroxy-4... Specific Chemical Substances § 721.10164 Benzenecarboximidamide, N-hydroxy-4-nitro-. (a) Chemical substance... benzenecarboximidamide, N-hydroxy-4-nitro- (PMN P-08-36; CAS No. 1613-86-1) is subject to reporting under this section...

40 CFR 721.10096 - Benzene, 1,4-bis (methoxymethyl)-.

Code of Federal Regulations, 2011 CFR

2011-07-01

... 40 Protection of Environment 31 2011-07-01 2011-07-01 false Benzene, 1,4-bis (methoxymethyl)-. 721... Substances § 721.10096 Benzene, 1,4-bis (methoxymethyl)-. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as benzene, 1,4-bis (methoxymethyl)- (PMN P-03...

40 CFR 721.10096 - Benzene, 1,4-bis (methoxymethyl)-.

Code of Federal Regulations, 2010 CFR

2010-07-01

... 40 Protection of Environment 30 2010-07-01 2010-07-01 false Benzene, 1,4-bis (methoxymethyl)-. 721... Substances § 721.10096 Benzene, 1,4-bis (methoxymethyl)-. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as benzene, 1,4-bis (methoxymethyl)- (PMN P-03...

40 CFR 721.10096 - Benzene, 1,4-bis (methoxymethyl)-.

Code of Federal Regulations, 2013 CFR

2013-07-01

... 40 Protection of Environment 32 2013-07-01 2013-07-01 false Benzene, 1,4-bis (methoxymethyl)-. 721... Substances § 721.10096 Benzene, 1,4-bis (methoxymethyl)-. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as benzene, 1,4-bis (methoxymethyl)- (PMN P-03...

40 CFR 721.10096 - Benzene, 1,4-bis (methoxymethyl)-.

Code of Federal Regulations, 2014 CFR

2014-07-01

... 40 Protection of Environment 31 2014-07-01 2014-07-01 false Benzene, 1,4-bis (methoxymethyl)-. 721... Substances § 721.10096 Benzene, 1,4-bis (methoxymethyl)-. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as benzene, 1,4-bis (methoxymethyl)- (PMN P-03...

40 CFR 721.10096 - Benzene, 1,4-bis (methoxymethyl)-.

Code of Federal Regulations, 2012 CFR

2012-07-01

... 40 Protection of Environment 32 2012-07-01 2012-07-01 false Benzene, 1,4-bis (methoxymethyl)-. 721... Substances § 721.10096 Benzene, 1,4-bis (methoxymethyl)-. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as benzene, 1,4-bis (methoxymethyl)- (PMN P-03...

Latin American protected areas: Protected from chemical pollution?

PubMed

Rodríguez-Jorquera, Ignacio A; Siroski, Pablo; Espejo, Winfred; Nimptsch, Jorge; Choueri, Paloma Gusso; Choueri, Rodrigo Brasil; Moraga, Claudio A; Mora, Miguel; Toor, Gurpal S

2017-03-01

Protected areas (PAs) are critically important means to preserve species and maintain natural ecosystems. However, the potential impacts of chemical pollution on PAs are seldom mentioned in the scientific literature. Research on the extent of the occurrence of chemical pollution inside PAs and in-depth assessments of how chemical contaminants may adversely affect the maintenance of species abundance, species survival, and ecosystem functions are scarce to nonexistent. We investigated 1) the occurrence of chemical contaminants inside 119 PAs in Latin America from publically available databases, and 2) reviewed case studies of chemical contaminants and pollution in 4 Latin American PAs. Cases of chemical pollution and contamination inside Latin American PAs mostly originated from sources such as mining, oil, and gas extraction. To date, the focus of the research on chemical pollution research inside Latin American PAs has been primarily on the detection of contamination, typically limited to trace metals. Where management actions have occurred, they have been reactive rather than proactive. Protected areas established in wetlands are the most affected by chemical pollution. Based on the information from the pollution and/or contamination occurrence and the case studies analyzed, Latin American PAs are not well safeguarded from chemical pollution, resulting in both challenges and opportunities to conserve biodiversity and ecosystems. Integr Environ Assess Manag 2017;13:360-370. © 2016 SETAC. © 2016 SETAC.

Ionic strength effects on silicic acid (H4SiO4) sorption and oligomerization on an iron oxide surface: an interesting interplay between electrostatic and chemical forces.

PubMed

Hamid, Rossuriati Dol; Swedlund, Peter J; Song, Yantao; Miskelly, Gordon M

2011-11-01

The effect of ionic strength on reactions at aqueous interfaces can provide insights into the nature of the chemistry involved. The adsorption of H(4)SiO(4) on iron oxides at low surface silicate concentration (Γ(Si)) forms monomeric silicate complexes with Fe-O-Si linkages, but as Γ(Si) increases silicate oligomers with Si-O-Si linkages become increasingly prevalent. In this paper, the effect of ionic strength (I) on both Γ(Si) and the extent of silicate oligomerization on the ferrihydrite surface is determined at pH 4, 7, and 10, where the surface is, respectively, positive, nearly neutral, and negatively charged. At pH 4, an increase in ionic strength causes Γ(Si) to decrease at a given H(4)SiO(4) solution concentration, while the proportion of oligomers on the surface at a given Γ(Si) increases. At pH 10, the opposite is observed; Γ(Si) increases as I increases, while the proportion of surface oligomers at a given Γ(Si) decreases. Ionic strength has only a small effect on the surface chemistry of H(4)SiO(4) at pH 7, but at low Γ(Si) this effect is in the direction observed at pH 4 while at high Γ(Si) the effect is in the direction observed at pH 10. The pH where the surface has zero charge decreases from ≈8 to 6 as Γ(Si) increases so that the surface potential (Ψ) is positive at pH 4 for all Γ(Si) and at pH 7 with low Γ(Si). Likewise, Ψ < 0 at pH 10 for all Γ(Si) and at pH 7 with high Γ(Si). The diffuse layer model is used to unravel the complex and subtle interactions between surface potential (Ψ) and chemical parameters that influence interfacial silicate chemistry. This analysis reveals that the decrease in the absolute value of Ψ as I increases causes Γ(Si) to decrease or increase where Ψ is, respectively, positive or negative. Therefore, at a given Γ(Si), the solution H(4)SiO(4) concentration changes with I, and because oligomerization has a higher H(4)SiO(4) stoichiometry coefficient than monomer adsorption, this results in the

The Impact of Hazardous Chemicals on Macrophages

DTIC Science & Technology

2012-04-01

by inducing the activity of phase II detoxification enzymes in the urinary bladder. Arsenic {Ill) chloride [Ars(III)Cl]: Arsenic is one of the...agent used as raw materials for pharmaceuticals, analytical reagent as well as in organic synthesis and making iodine salts. 4,4’-Methylenebis ( 4𔃾...several factors. First, we sought to include hazardous chemicals with properties broadly representative of categories of TICs such as chlorides and

Chemical exposures in recently renovated low-income housing: Influence of building materials and occupant activities.

PubMed

Dodson, Robin E; Udesky, Julia O; Colton, Meryl D; McCauley, Martha; Camann, David E; Yau, Alice Y; Adamkiewicz, Gary; Rudel, Ruthann A

2017-12-01

Health disparities in low-income communities may be linked to residential exposures to chemicals infiltrating from the outdoors and characteristics of and sources in the home. Indoor sources comprise those introduced by the occupant as well as releases from building materials. To examine the impact of renovation on indoor pollutants levels and to classify chemicals by predominant indoor sources, we collected indoor air and surface wipes from newly renovated "green" low-income housing units in Boston before and after occupancy. We targeted nearly 100 semivolatile organic compounds (SVOCs) and volatile organic compounds (VOCs), including phthalates, flame retardants, fragrance chemicals, pesticides, antimicrobials, petroleum chemicals, chlorinated solvents, and formaldehyde, as well as particulate matter. All homes had indoor air concentrations that exceeded available risk-based screening levels for at least one chemical. We categorized chemicals as primarily influenced by the occupant or as having building-related sources. While building-related chemicals observed in this study may be specific to the particular housing development, occupant-related findings might be generalizable to similar communities. Among 58 detected chemicals, we distinguished 25 as primarily occupant-related, including fragrance chemicals 6-acetyl-1,1,2,4,4,7-hexamethyltetralin (AHTN) and 1,3,4,6,7,8-hexahydro-4,6,6,7,8,8-hexamethylcyclopenta[g]-2-benzopyran (HHCB). The pre- to post-occupancy patterns of the remaining chemicals suggested important contributions from building materials for some, including dibutyl phthalate and xylene, whereas others, such as diethyl phthalate and formaldehyde, appeared to have both building and occupant sources. Chemical classification by source informs multi-level exposure reduction strategies in low-income housing. Copyright © 2017 The Authors. Published by Elsevier Ltd.. All rights reserved.

From Chemical Forces to Chemical Rates: A Historical/Philosophical Foundation for the Teaching of Chemical Equilibrium

ERIC Educational Resources Information Center

Quilez, Juan

2009-01-01

With this paper, our main aim is to contribute to the realisation of the chemical reactivity concept, tracing the historical evolution of the concept of chemical affinity that eventually supported the concept of chemical equilibrium. We will concentrate on searching for the theoretical grounds of three key chemical equilibrium ideas: "incomplete…

Preliminary Problem Definition Study on Munitions-Related Chemicals.

DTIC Science & Technology

1979-04-01

of n-Butyl Acetate ..... .............. ... 204 VII-4 Effect of Acetic Acid on Root Extension of Barley Seedlings 210 VIII-l Infrared Spectrum of...Toxicol., 11, 819-825. NIOSH (1977), Registry of Toxic Effects of Chemical Substances, U.S. Department of Health , Education and Welfare. Pouchert...Vapors," J. Ind. Hyg. & Tox., 25, 282-285. NIOSH (1977), Registry of Toxic Effects of Chemical Substances, 2, U.S. Department of Health , Education and

Modeling VLF signal modulation during solar flares with GEANT4 Monte Carlo simulation, a simple chemical model and LWPC

NASA Astrophysics Data System (ADS)

Palit, Sourav; Chakrabarti, Sandip Kumar; Pal, Sujay; Basak, Tamal

Extra ionization by X-rays during solar flares affects VLF signal propagation through D-region ionosphere. Ionization produced in the lower ionosphere due to X-ray spectra of solar flares are simulated with an efficient detector simulation program, GEANT4. The balancing between the ionization and loss processes, causing the lower ionosphere to settle back to its undisturbed state is handled with a simple chemical model consisting of four broad species of ion densities. Using the electron densities, modified VLF signal amplitude is then computed with LWPC code. VLF signal along NWC (Australia) to IERC/ICSP (India) propagation path is examined during a M and a X-type solar flares and observational deviations are compared with simulated results. The agreement is found to be excellent.

GeSn growth kinetics in reduced pressure chemical vapor deposition from Ge2H6 and SnCl4

NASA Astrophysics Data System (ADS)

Aubin, J.; Hartmann, J. M.

2018-01-01

We have investigated the low temperature epitaxy of high Sn content GeSn alloys in a 200 mm industrial Reduced Pressure - Chemical Vapor Deposition tool from Applied Materials. Gaseous digermane (Ge2H6) and liquid tin tetrachloride (SnCl4) were used as the Ge and Sn precursors, respectively. The impact of temperature (in the 300-350 °C range), Ge2H6 and SnCl4 mass-flows on the GeSn growth kinetics at 100 Torr has been thoroughly explored. Be it at 300 °C or 325 °C, a linear GeSn growth rate increase together with a sub-linear Sn concentration increase occurred as the SnCl4 mass-flow increased, irrespective of the Ge2H6 mass flow (fixed or varying). The Sn atoms seemed to catalyze H desorption from the surface, resulting in higher GeSn growth rates for high SnCl4 mass-flows (in the 4-21 nm min-1 range). The evolution of the Sn content x with the F (SnCl4) 2 ·/F (Ge2H6) mass-flow ratio was fitted by x2/(1 - x) = n ·F (SnCl4) 2 ·/F (Ge2H6), with n = 0.25 (325 °C) and 0.60 (300 °C). We have otherwise studied the impact of temperature, in the 300-350 °C range, on the GeSn growth kinetics. The GeSn growth rate exponentially increased with the temperature, from 15 up to 32 nm min-1. The associated activation energy was low, i.e. Ea = 10 kcal mol-1. Meanwhile, the Sn content decreased linearly as the growth temperature increased, from 15% at 300 °C down to 6% at 350 °C.

LSENS - GENERAL CHEMICAL KINETICS AND SENSITIVITY ANALYSIS CODE

NASA Technical Reports Server (NTRS)

Bittker, D. A.

1994-01-01

which provides the relationships between the predictions of a kinetics model and the input parameters of the problem. LSENS provides for efficient and accurate chemical kinetics computations and includes sensitivity analysis for a variety of problems, including nonisothermal conditions. LSENS replaces the previous NASA general chemical kinetics codes GCKP and GCKP84. LSENS is designed for flexibility, convenience and computational efficiency. A variety of chemical reaction models can be considered. The models include static system, steady one-dimensional inviscid flow, reaction behind an incident shock wave including boundary layer correction, and the perfectly stirred (highly backmixed) reactor. In addition, computations of equilibrium properties can be performed for the following assigned states, enthalpy and pressure, temperature and pressure, internal energy and volume, and temperature and volume. For static problems LSENS computes sensitivity coefficients with respect to the initial values of the dependent variables and/or the three rates coefficient parameters of each chemical reaction. To integrate the ODEs describing chemical kinetics problems, LSENS uses the packaged code LSODE, the Livermore Solver for Ordinary Differential Equations, because it has been shown to be the most efficient and accurate code for solving such problems. The sensitivity analysis computations use the decoupled direct method, as implemented by Dunker and modified by Radhakrishnan. This method has shown greater efficiency and stability with equal or better accuracy than other methods of sensitivity analysis. LSENS is written in FORTRAN 77 with the exception of the NAMELIST extensions used for input. While this makes the code fairly machine independent, execution times on IBM PC compatibles would be unacceptable to most users. LSENS has been successfully implemented on a Sun4 running SunOS and a DEC VAX running VMS. With minor modifications, it should also be easily implemented on other

Federal Register notice: Office of Solid Waste Chemicals; Final Test Rule

EPA Pesticide Factsheets

EPA is issuing a final test rule, under section 4 of the Toxic Substances Control Act(TSCA) requiring and/or recommending that manufacturers and processors of 33 chemicals perform testing for human health effects and/or chemical fate.

[Chemical constituents from Neo-Taraxacum siphonathum].

PubMed

Shi, Shuyun; Zhou, Honghao; Zhang, Yuping; Huang, Kelong; Liu, Suqin

2009-04-01

To study the chemical constituents from the antioxidant fraction of Neo-Taraxacum siphonathum. Various chromatographic techniques were used to isolate and purify the constituents. The structures were elucidated on the basis of chemical evidence and spectral analysis. Ten compounds were isolated and identified from Neo-T. siphonathum, caffeic acid (1), chlorogenic acid (2), quercetin (3), luteolin (4), quercetin-3-O-beta-D-glucopyranoside (5), quercetin-3-O-alpha-D-arabinofuranoside (6), quercetin-3-O-alpha-D-arabinopyranoside (7), luteolin-7-O-beta-D-glucopyranoside (8), beta-sitosterol (9) and daucosterol (10). Compounds 1-10 were isolated from this plant for the first time.

Microbiological and chemical dehydrogenation of withaferin A.

PubMed

Fuska, J; Proska, B; Williamson, J; Rosazza, J P

1987-01-01

Arthrobacter simplex dehydrogenated withaferin A to 4-dehydrowithaferin A but it was not able to dehydrogenate this substrate in position 27. 27-Dehydrowithaferin A was prepared chemically using pyridinium chlorochromate. Whereas 4-dehydrowithaferin A surpassed in its effect on leukemic (388 cells the original compound and all its derivates synthesized so far, 27-dehydrowithaferin A was biologically inactive.

4-Aminopyridine

Integrated Risk Information System (IRIS)

4 - Aminopyridine ; CASRN 504 - 24 - 5 Human health assessment information on a chemical substance is included in the IRIS database only after a comprehensive review of toxicity data , as outlined in the IRIS assessment development process . Sections I ( Health Hazard Assessments for Noncarcinogenic

4-Methylphenol

Integrated Risk Information System (IRIS)

4 - Methylphenol ; CASRN 106 - 44 - 5 Human health assessment information on a chemical substance is included in the IRIS database only after a comprehensive review of toxicity data , as outlined in the IRIS assessment development process . Sections I ( Health Hazard Assessments for Noncarcinogenic

Chemical Categories Used to Review New Chemicals under TSCA

EPA Pesticide Factsheets

EPA groups Premanufacture Notice (PMN) chemicals with shared chemical and toxicological properties into categories. Establishing these categories has streamlined the process for Agency review of new chemical substances.

A new look into the quantum chemical and spectroscopic investigations of 5-chloro-1-methyl-4-nitroimidazole.

PubMed

Arjunan, V; Raj, Arushma; Anitha, R; Mohan, S

2014-05-05

Optimised geometrical structural parameters, harmonic vibrational frequencies, natural bonding orbital analysis and frontier molecular orbitals are determined by B3LYP and B3PW91 methods. The exact geometry of 5-chloro-1-methyl-4-nitroimidazole is determined through conformational analysis. The experimentally observed infrared and Raman bands have been assigned and analysed. The (13)C and (1)H NMR chemical shifts of the compound are investigated. The total electron density and molecular electrostatic potentials are determined. The electrostatic potential (electron+nuclei) distribution, molecular shape, size and dipole moments of the molecule have been displayed. The energies of the frontier molecular orbitals and LUMO-HOMO energy gap are measured. The possible electronic transitions of the molecule are studied by TD-DFT method along with the UV-Visible spectrum. The structure-activity relationship of the compound is also investigated by conceptual DFT methods. Copyright © 2014 Elsevier B.V. All rights reserved.

Survey of the Anaerobic Biodegradation Potential of Organic Chemicals in Digesting Sludge

PubMed Central

Battersby, Nigel S.; Wilson, Valerie

1989-01-01

The degradation potential of 77 organic chemicals under methanogenic conditions was examined with an anaerobic digesting sludge from the United Kingdom. Degradation was assessed in terms of net total gas (CH4 plus CO2) produced, expressed as a percentage of the theoretical production (ThGP). The compounds tested were selected from various chemical groups and included substituted phenols and benzoates, pesticides, phthalic acid esters, homocyclic and heterocyclic ring compounds, glycols, and monosubstituted benzenes. The results obtained were in good agreement with published surveys of biodegradability in U.S. digesting sludges and other methanogenic environments. In general, the presence of chloro or nitro groups inhibited anaerobic gas production, while carboxyl and hydroxyl groups facilitated biodegradation. The relationship between substituent position and susceptibility to methanogenic degradation was compound dependent. The following chemicals were completely degraded (≥80% ThGP) at a concentration of 50 mg of carbon per liter: phenol, 2-aminophenol, 4-cresol, catechol, sodium benzoate, 4-aminobenzoic acid, 3-chlorobenzoic acid, phthalic acid, ethylene glycol, diethylene glycol, triethylene glycol, sodium stearate, and quinoline. 3-Cresol, 4-chlorobenzoic acid, dimethyl phthalate, and pyridine were partially degraded. Although the remaining chemicals tested were either persistent or toxic, their behavior may differ at more environmentally realistic chemical-to-biomass ratios. Our findings suggest that biodegradability assessments made with sludge from one source can be extrapolated to sludge from another source with a reasonable degree of confidence and should help in predicting the fate of an organic chemical during the anaerobic digestion of sewage sludge. PMID:16347851

Chemical Peels

MedlinePlus

... and Post-inflammatory hyperpigmentation - after Tazortene, hydroquinone, and salicylic acid chemical peels Photo courtesy of of P. Grimes ... after treatment with hydroquinone, TCA chemical peel, and salicylic acid chemical peel. Photo courtesy of of P. Grimes ...

[Study on Chemical Constituents from Roots of Lonicera macranthoides].

PubMed

Liu, Wen-juan; Chen, Yu; Ma, Xin; Zhao, You-yi; Feng, Xu

2014-12-01

To study chemical constituents of the roots of Lonicera macranthoides. The chemical constituents were isolated and purified by means of several chromatographic techniques and their structures were elucidated by spectroscopic methods. Seven compounds were isolated and identified as ribenol (1), excoecarin C (2), 18-hydroxy-13-epi-manoyloxide (3), asiatic acid (4), oleanolic acid (5), β-sitosterol (6) and β-daucosterol (7). Compounds 1-4 are obtained from this genus for the first time. Compound 5 is obtained from this plant for the first time. All the compounds are found from the roots of Lonicera mac- ranthoides for the first time.

Tractable Chemical Models for CVD of Silicon and Carbon

NASA Technical Reports Server (NTRS)

Blanquet, E.; Gokoglu, S. A.

1993-01-01

Tractable chemical models are validated for the CVD of silicon and carbon. Dilute silane (SiH4) and methane (CH4) in hydrogen are chosen as gaseous precursors. The chemical mechanism for each systems Si and C is deliberately reduced to three reactions in the models: one in the gas phase and two at the surface. The axial-flow CVD reactor utilized in this study has well-characterized flow and thermal fields and provides variable deposition rates in the axial direction. Comparisons between the experimental and calculated deposition rates are made at different pressures and temperatures.

[Study on water-soluble chemical constituents of Taraxacum mongolicum].

PubMed

Liu, Hua-qing; Wang, Tian-lin

2014-06-01

To study the water-soluble chemical constituents of Taraxacum mongolicum. The chemical constituents were isolated and purified by means of several chromatographic techniques and their structures were elucidated by spectroscopic methods. Nine compounds were isolated and identified as trans-p-coumaryl alcohol(1), trans-p-coumaryl aldehyde(2),p- hydroxybenzoate (3) , p-hydroxyphenyl-propionic acid (4) , 4-hydroxy-2, 6-dimethoxyphenol-1 -O-β-D-glucopyranoside (5) , protocate- chuic aldehyde(6) ,rutin(7) ,quercetin(8) ,kaempferal-3-O-α-L-rhamnopyranosyl-( 1-6) -β-D-glucopyranoside(9). Com pounds 1-6 are isolated from this plant for the first time.

Composition and production rate of pharmaceutical and chemical waste from Xanthi General Hospital in Greece

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

Voudrias, Evangelos, E-mail: voudrias@env.duth.gr; Goudakou, Lambrini; Kermenidou, Marianthi

2012-07-15

Highlights: Black-Right-Pointing-Pointer We studied pharmaceutical and chemical waste production in a Greek hospital. Black-Right-Pointing-Pointer Pharmaceutical waste comprised 3.9% w/w of total hazardous medical waste. Black-Right-Pointing-Pointer Unit production rate for total pharmaceutical waste was 12.4 {+-} 3.90 g/patient/d. Black-Right-Pointing-Pointer Chemical waste comprised 1.8% w/w of total hazardous medical waste. Black-Right-Pointing-Pointer Unit production rate for total chemical waste was 5.8 {+-} 2.2 g/patient/d. - Abstract: The objective of this work was to determine the composition and production rates of pharmaceutical and chemical waste produced by Xanthi General Hospital in Greece (XGH). This information is important to design and cost management systems formore » pharmaceutical and chemical waste, for safety and health considerations and for assessing environmental impact. A total of 233 kg pharmaceutical and 110 kg chemical waste was collected, manually separated and weighed over a period of five working weeks. The total production of pharmaceutical waste comprised 3.9% w/w of the total hazardous medical waste produced by the hospital. Total pharmaceutical waste was classified in three categories, vial waste comprising 51.1%, syringe waste with 11.4% and intravenous therapy (IV) waste with 37.5% w/w of the total. Vial pharmaceutical waste only was further classified in six major categories: antibiotics, digestive system drugs, analgesics, hormones, circulatory system drugs and 'other'. Production data below are presented as average (standard deviation in parenthesis). The unit production rates for total pharmaceutical waste for the hospital were 12.4 (3.90) g/patient/d and 24.6 (7.48) g/bed/d. The respective unit production rates were: (1) for vial waste 6.4 (1.6) g/patient/d and 13 (2.6) g/bed/d, (2) for syringe waste 1.4 (0.4) g/patient/d and 2.8 (0.8) g/bed/d and (3) for IV waste 4.6 (3.0) g/patient/d and 9.2 (5.9) g/bed/d. Total

Impact of physical and chemical parameters on the hydroxyapatite nanopowder synthesized by chemical precipitation method

NASA Astrophysics Data System (ADS)

Thu Trang Pham, Thi; Phuong Nguyen, Thu; Pham, Thi Nam; Phuong Vu, Thi; Tran, Dai Lam; Thai, Hoang; Thanh Dinh, Thi Mai

2013-09-01

In this paper, the synthesis of hydroxyapatite (HAp) nanopowder was studied by chemical precipitation method at different values of reaction temperature, settling time, Ca/P ratio, calcination temperature, (NH4)2HPO4 addition rate, initial concentration of Ca(NO3)2 and (NH4)2HPO4. Analysis results of properties, morphology, structure of HAp powder from infrared (IR) spectra, x-ray diffraction (XRD), energy dispersive x-ray (EDX) spectra and scanning electron microscopy (SEM) indicated that the synthesized HAp powder had cylinder crystal shape with size less than 100 nm, single-phase structure. The variation of the synthesis conditions did not affect the morphology but affected the size of HAp crystals.

Superconductivity enhanced by Se doping in Eu3Bi2(S,Se)4F4

NASA Astrophysics Data System (ADS)

Zhang, P.; Zhai, H. F.; Tang, Z. J.; Li, L.; Li, Y. K.; Chen, Q.; Chen, J.; Wang, Z.; Feng, C. M.; Cao, G. H.; Xu, Z. A.

2015-07-01

We investigated the negative-chemical-pressure effect of Eu3Bi2S4-x Se x F4 (0 ≤ x ≤ 2.0) by the partial substitution of S with Se. The crystalline lattice substantially expands as Se is doped, suggesting an effective negative chemical pressure. With Se/S doping, the charge-density-wave-like anomaly is suppressed, and meanwhile the superconducting transition temperature (T_c) is enhanced. For x = 2.0 , T c reaches 3.35 K and bulk superconductivity is confirmed by the strong diamagnetic signal, with shielding volume fraction over 90%. Magnetic-susceptibility, specific-heat and Hall-effect measurements reveal that the Se/S doping increases the carrier density, corresponding to the increase of the average Eu valence. Our work provides a rare paradigm of negative-chemical-pressure effect.

15 CFR 714.4 - Amended declaration or report.

Code of Federal Regulations, 2010 CFR

2010-01-01

...) BUREAU OF INDUSTRY AND SECURITY, DEPARTMENT OF COMMERCE CHEMICAL WEAPONS CONVENTION REGULATIONS ACTIVITIES INVOLVING SCHEDULE 3 CHEMICALS § 714.4 Amended declaration or report. In order for BIS to maintain... following information that you have previously declared or reported: (1) Types of Schedule 3 chemicals...

15 CFR 714.4 - Amended declaration or report.

Code of Federal Regulations, 2011 CFR

2011-01-01

...) BUREAU OF INDUSTRY AND SECURITY, DEPARTMENT OF COMMERCE CHEMICAL WEAPONS CONVENTION REGULATIONS ACTIVITIES INVOLVING SCHEDULE 3 CHEMICALS § 714.4 Amended declaration or report. In order for BIS to maintain... following information that you have previously declared or reported: (1) Types of Schedule 3 chemicals...

2,4,5-Trichlorophenol

Integrated Risk Information System (IRIS)

2,4,5 - Trichlorophenol ; CASRN 95 - 95 - 4 Human health assessment information on a chemical substance is included in the IRIS database only after a comprehensive review of toxicity data , as outlined in the IRIS assessment development process . Sections I ( Health Hazard Assessments for Noncarcino

The Influence of Chemical Structure on the Strength of Rubber.

DTIC Science & Technology

1986-04-01

sticky, as if covered with an oily or tarry film. The debris from carbon-black-filled natural rubber vulcanizates is even more highly degraded , so...RD-RI66 355 THE INFLUENCE OF CHEMICAL STRUCTURE ON THE STRENGTH OF 1 1) RS 5355 RUBBER (U) KRON UNJY OH INST OF POLYMER SCIENCE UNCLSSIFEIDA N GENT...85-K-0222 .- Project NR 092-555 UTechnical Report No. 4 THE INFLUENCE OF CHEMICAL STRUCTURE ON THE * 4: STRENGTH OF RUBBER by S 2LECTE by A P R 0 9 I

[Studies on chemical constituents from herbs of Botrychium lanuginosum].

PubMed

Wang, Dong; Liu, Xiao-qiu; Yao, Chun-suo; Fang, Wei-shuo

2008-11-01

To study the chemical constituents of Botrychium lanuginosum. Various chromatographic techniques were used to isolate and purify the constituents. The structures were elucidated by chemical evidence and spectroscopic methods. Ten compounds were isolated from the 95% ethanol extract of the herb of B. lanuginosum and their structures were elucidated as 30-nor-21beta-hopan-22-one (1), beta-sitosterol (2), luteolin (3), thunberginol A (4), apigenin (5), (6'-O-palmitoyl)-sitosterol-3-O-beta-D-glucoside (6), daucosterol (7), 1-O-beta-D-glucopyranosyl-(2S, 3R, 4E, 8Z)-2-[(2R-hydroxy hexadecanoyl) amino]-4, 8-octadecadiene-1, 3-diol (8), luteolin-7-O-glucoside (9), sucrose (10). Compounds 1-10 were isolated from this genus for the first time.

Runaway chemical reaction exposes community to highly toxic chemicals.

PubMed

Kaszniak, Mark; Vorderbrueggen, John

2008-11-15

The U.S. Chemical Safety and Hazard Investigation Board (CSB) conducted a comprehensive investigation of a runaway chemical reaction at MFG Chemical (MFG) in Dalton, Georgia on April 12, 2004 that resulted in the uncontrolled release of a large quantity of highly toxic and flammable allyl alcohol and allyl chloride into the community. Five people were hospitalized and 154 people required decontamination and treatment for exposure to the chemicals. This included police officers attempting to evacuate the community and ambulance personnel who responded to 911 calls from residents exposed to the chemicals. This paper presents the findings of the CSB report (U.S. Chemical Safety and Hazard Investigation Board (CSB), Investigation Report: Toxic Chemical Vapor Cloud Release, Report No. 2004-09-I-GA, Washington DC, April 2006) including a discussion on tolling practices; scale-up of batch reaction processes; Process Safety Management (PSM) and Risk Management Plan (RMP) implementation; emergency planning by the company, county and the city; and emergency response and mitigation actions taken during the incident. The reactive chemical testing and atmospheric dispersion modeling conducted by CSB after the incident and recommendations adopted by the Board are also discussed.

Physical and Chemical Compatibility of Injectable Acetaminophen During Simulated Y-Site Administration

PubMed Central

Anderson, Collin; Boehme, Sabrina; Ouellette, Jacquelyn; Stidham, Chanelle; MacKay, Mark

2014-01-01

Purpose: The physical and chemical compatibility of intravenous acetaminophen with commonly administered injectable medications was evaluated. Methods: Simulated Y-site evaluation was accomplished by mixing 2 mL of acetaminophen (10 mg/mL) with 2 mL of an alternative intravenous medication and subsequently storing the mixture in a polypropylene syringe for 4 hours. The aliquot solutions were visually inspected and evaluated for crystal content at 4 hours by infusing 4 mL of the medication mixture through a 0.45-μm nitrocellulose filter disc. Medication mixtures that were selected for chemical stability testing were analyzed by high-performance liquid chromatography at 0, 1, and 4 hours using a Zorbax Eclipse Plus C18, 4.6 x 100 mm, 3.5-μm column for separation of analytes with subsequent diode-array detection. Medications were considered chemically compatible if the concentrations of all components were >90% of the original concentrations during the 4 hour simulated Y-site compatibility test. Results: U.S. Pharmacopeial Convention (USP) standards for physical particle counts were met for acetaminophen injection (10 mg/mL) when combined with cefoxitin, ceftriaxone, clindamycin, dexamethasone, diphenhydramine, dolasetron, fentanyl, granisetron, hydrocortisone, hydromorphone, ketorolac, meperidine, methylprednisolone, midazolam, morphine, nalbuphine, ondansetron, piperacillin/tazobactam, ranitidine, and vancomycin. Injectable acetaminophen is incompatible with acyclovir and diazepam and therefore should not be administered concomitantly with either of these products. Further testing confirmed the chemical compatibility of acetaminophen with ceftriaxone, diphenhydramine, granisetron, ketorolac, nalbuphine, ondansetron, piperacillin/tazobactam, and vancomycin. Conclusion: All medications tested with acetaminophen were physically compatible except for acyclovir and diazepam. All 8 medications tested for chemical compatibility with acetaminophen were stable over the 4

Biogas upgrading by chemical absorption using ammonia rich absorbents derived from wastewater.

PubMed

McLeod, Andrew; Jefferson, Bruce; McAdam, Ewan J

2014-12-15

The use of ammonia (NH3) rich wastewaters as an ecological chemical absorption solvent for the selective extraction of carbon dioxide (CO2) during biogas upgrading to 'biomethane' has been studied. Aqueous ammonia absorbents of up to 10,000 gNH3 m(-3) demonstrated CO2 absorption rates higher than recorded in the literature for packed columns using 20,000-80,000 g NH3 m(-3) which can be ascribed to the process intensification provided by the hollow fibre membrane contactor used in this study to support absorption. Centrifuge return liquors (2325 g m(-3) ionised ammonium, NH4(+)) and a regenerant (477 gNH4(+) m(-3)) produced from a cationic ion exchanger used to harvest NH4(+) from crude wastewater were also tested. Carbon dioxide fluxes measured for both wastewaters compared reasonably with analogue ammonia absorption solvents of equivalent NH3 concentration. Importantly, this demonstrates that ammonia rich wastewaters can facilitate chemically enhanced CO2 separation which eliminates the need for costly exogenic chemicals or complex chemical handling which are critical barriers to implementation of chemical absorption. When testing NH3 analogues, the potential to recover the reaction product ammonium bicarbonate (NH4HCO3) in crystalline form was also illustrated. This is significant as it suggests a new pathway for ammonia separation which avoids biological nitrification and produces ammonia stabilised into a commercially viable fertiliser (NH4HCO3). However, in real ammonia rich wastewaters, sodium bicarbonate and calcium carbonate were preferentially formed over NH4HCO3 although it is proposed that NH4HCO3 can be preferentially formed by manipulating both ion exchange and absorbent chemistry. Copyright © 2014. Published by Elsevier Ltd.

Chemical characterization of a prominent phosphomonoester resonance from mammalian brain. 31P and 1H NMR analysis at 4.7 and 14.1 tesla

NASA Astrophysics Data System (ADS)

Pettegrew, J. W.; Kopp, S. J.; Dadok, J.; Minshew, N. J.; Feliksik, J. M.; Glonek, T.; Cohen, M. M.

A prominent 31P NMR resonance at 3.84 ppm in mammalian brain has been identified as ethanolamine phosphate. The identification was based on 1H and 31P NMR findings (including pH titrations) at 4.7 and 14.1 T, as well as thin-layer chromatography studies. We previously incorrectly assigned the 3.84 ppm resonance to ribose-5-phosphate. The incorrect assignment occurred because the two compounds have very similar 31P chemical shifts, and because we did not carefully consider the effects of counter ions and ionic strengths when interpreting the 31P chemical shifts. In separate preliminary studies we have demonstrated ethanolamine phosphate to be high in immature developing brain and in the degenerating brain of Alzheimer's and Huntington's disease patients. Ethanolamine phosphate may therefore serve as a sensitive marker of membrane phospholipid turnover for both in vitro and in vivo31P NMR studies.

Preparation of Chemical Samples On Relevant Surfaces Using Inkjet Technology

DTIC Science & Technology

2013-04-01

PREPARATION OF CHEMICAL SAMPLES ON RELEVANT SURFACES USING INKJET TECHNOLOGY...2012 4. TITLE AND SUBTITLE 5a. CONTRACT NUMBER Preparation of Chemical Samples on Relevant Surfaces Using Inkjet Technology 5b. GRANT NUMBER...SUBJECT TERMS Surface detection Inkjet Simulant deposition 16. SECURITY CLASSIFICATION OF: 17. LIMITATION OF ABSTRACT 18. NUMBER OF

Chemical glycosylation of cytochrome c improves physical and chemical protein stability.

PubMed

Delgado, Yamixa; Morales-Cruz, Moraima; Hernández-Román, José; Martínez, Yashira; Griebenow, Kai

2014-08-06

Cytochrome c (Cyt c) is an apoptosis-initiating protein when released into the cytoplasm of eukaryotic cells and therefore a possible cancer drug candidate. Although proteins have been increasingly important as pharmaceutical agents, their chemical and physical instability during production, storage, and delivery remains a problem. Chemical glycosylation has been devised as a method to increase protein stability and thus enhance their long-lasting bioavailability. Three different molecular weight glycans (lactose and two dextrans with 1 kD and 10 kD) were chemically coupled to surface exposed Cyt c lysine (Lys) residues using succinimidyl chemistry via amide bonds. Five neo-glycoconjugates were synthesized, Lac4-Cyt-c, Lac9-Cyt-c, Dex5(10kD)-Cyt-c, Dex8(10kD)-Cyt-c, and Dex3(1kD)-Cyt-c. Subsequently, we investigated glycoconjugate structure, activity, and stability. Circular dichroism (CD) spectra demonstrated that Cyt c glycosylation did not cause significant changes to the secondary structure, while high glycosylation levels caused some minor tertiary structure perturbations. Functionality of the Cyt c glycoconjugates was determined by performing cell-free caspase 3 and caspase 9 induction assays and by measuring the peroxidase-like pseudo enzyme activity. The glycoconjugates showed ≥94% residual enzyme activity and 86 ± 3 to 95 ± 1% relative caspase 3 activation compared to non-modified Cyt c. Caspase 9 activation by the glycoconjugates was with 92 ± 7% to 96 ± 4% within the error the same as the caspase 3 activation. There were no major changes in Cyt c activity upon glycosylation. Incubation of Dex3(1 kD)-Cyt c with mercaptoethanol caused significant loss in the tertiary structure and a drop in caspase 3 and 9 activation to only 24 ± 8% and 26 ± 6%, respectively. This demonstrates that tertiary structure intactness of Cyt c was essential for apoptosis induction. Furthermore, glycosylation protected Cyt c from detrimental effects by some stresses (i

Using US EPA’s Chemical Safety for Sustainability’s Comptox Chemistry Dashboard and Tools for Bioactivity, Chemical and Toxicokinetic Modeling Analyses (Course at 2017 ISES Annual Meeting)

EPA Science Inventory

Title: Using US EPA’s Chemical Safety for Sustainability’s Comptox Chemistry Dashboard and Tools for Bioactivity, Chemical and Toxicokinetic Modeling Analyses • Class format: half-day (4 hours) • Course leader(s): Barbara A. Wetmore and Antony J. Williams,...

Chemical stability of insulin. 4. Mechanisms and kinetics of chemical transformations in pharmaceutical formulation.

PubMed

Brange, J

1992-01-01

Insulin decomposes by a multitude of chemical reactions [1-3]. It deamidates at two different residues by entirely different mechanisms. In acid, deamidation at AsnA21 is intramolecularly catalyzed by the protonated C-terminal, whereas above pH 6 an intermediate imide formation at residue AsnB3 leads to isoAsp and Asp derivatives. The imide formation requires a large rotation around the alpha-carbon/peptide carbonyl carbon bond at B3, corresponding to a 10 A movement of the B-chain N-terminal. The main determinant for the rate of B3 deamidation, as well as for the ratio between the two products formed, is the local conformational structure, which is highly influenced by various excipients and the physical state of the insulin. An amazing thermolysin-like, autoproteolytic cleavage of the A-chain takes place in rhombohedral insulin crystals, mediated by a concerted catalytic action by several, inter-hexameric functional groups and Zn2+. Intermolecular, covalent cross-linking of insulin molecules occurs via several mechanisms. The most prominent type of mechanism is aminolysis by the N-terminals, leading to isopeptide linkages with the A-chain side-chain amides of residues GlnA15, AsnA18 and AsnA21. The same type of reaction also leads to covalent cross-linking of the N-terminal in protamine with insulin. Disulfide exchange reactions, initiated by lysis of the A7-B7 disulfide bridge, lead mainly to formation of covalent oligo- and polymers. Activation energy (Ea) for the neutral deamidation and the aminolysis reactions was found to be 80 and 119 KJ/mol, respectively.

Multi-pathway exposure modelling of chemicals in cosmetics ...

EPA Pesticide Factsheets

We present a novel multi-pathway, mass balance based, fate and exposure model compatible with life cycle and high-throughput screening assessments of chemicals in cosmetic products. The exposures through product use as well as post-use emissions and environmental media were quantified based on the chemical mass originally applied via a product, multiplied by the product intake fractions (PiF, the fraction of a chemical in a product that is taken in by exposed persons) to yield intake rates. The average PiFs for the evaluated chemicals in shampoo ranged from 3 × 10− 4 up to 0.3 for rapidly absorbed ingredients. Average intake rates ranged between nano- and micrograms per kilogram bodyweight per day; the order of chemical prioritization was strongly affected by the ingredient concentration in shampoo. Dermal intake and inhalation (for 20% of the evaluated chemicals) during use dominated exposure, while the skin permeation coefficient dominated the estimated uncertainties. The fraction of chemical taken in by a shampoo user often exceeded, by orders of magnitude, the aggregated fraction taken in by the population through post-use environmental emissions. Chemicals with relatively high octanol-water partitioning and/or volatility, and low molecular weight tended to have higher use stage exposure. Chemicals with low intakes during use (< 1%) and subsequent high post-use emissions, however, may yield comparable intake for a member of the general population. The pre

Antibiotic Algae by Chemical Surface Engineering.

PubMed

Kerschgens, Isabel P; Gademann, Karl

2018-03-02

Chemical cell-surface engineering is a tool for modifying and altering cellular functions. Herein, we report the introduction of an antibiotic phenotype to the green alga Chlamydomonas reinhardtii by chemically modifying its cell surface. Flow cytometry and confocal microscopy studies demonstrated that a hybrid of the antibiotic vancomycin and a 4-hydroxyproline oligomer binds reversibly to the cell wall without affecting the viability or motility of the cells. The modified cells were used to inhibit bacterial growth of Gram-positive Bacillus subtilis cultures. Delivery of the antibiotic from the microalgae to the bacterial cells was verified by microscopy. Our studies provide compelling evidence that 1) chemical surface engineering constitutes a useful tool for the introduction of new, previously unknown functionality, and 2) living microalgae can serve as new platforms for drug delivery. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Significance of vapor phase chemical reactions on CVD rates predicted by chemically frozen and local thermochemical equilibrium boundary layer theories

NASA Technical Reports Server (NTRS)

Gokoglu, Suleyman A.

1988-01-01

This paper investigates the role played by vapor-phase chemical reactions on CVD rates by comparing the results of two extreme theories developed to predict CVD mass transport rates in the absence of interfacial kinetic barrier: one based on chemically frozen boundary layer and the other based on local thermochemical equilibrium. Both theories consider laminar convective-diffusion boundary layers at high Reynolds numbers and include thermal (Soret) diffusion and variable property effects. As an example, Na2SO4 deposition was studied. It was found that gas phase reactions have no important role on Na2SO4 deposition rates and on the predictions of the theories. The implications of the predictions of the two theories to other CVD systems are discussed.

Adsorption and Pore of Physical-Chemical Activated Coconut Shell Charcoal Carbon

NASA Astrophysics Data System (ADS)

Budi, E.; Umiatin, U.; Nasbey, H.; Bintoro, R. A.; Wulandari, Fi; Erlina, E.

2018-04-01

The adsorption of activated carbon of coconut shell charcoal on heavy metals (Cu and Fe) of the wastewater and its relation with the carbon pore structure was investigated. The coconut shell was pyrolized in kiln at temperature about 75 - 150 °C for about 6 hours to produce charcoal and then shieved into milimeter sized granule particles. Chemical activation was done by immersing the charcoal into chemical solution of KOH, NaOH, HCl and H3PO4, with various concentration. The activation was followed by physical activation using horizontal furnace at 400°C for 1 hours in argon gas environment with flow rate of 200 kg/m3. The surface morphology of activated carbon were characterized by using Scanning Electron Microscopy (SEM). Wastewater was made by dissolving CuSO4.5H2O and FeSO4.7H2O into aquades. The metal adsorption was analized by using Atomic Absorption Spectroscopy (AAS). The result shows that in general, the increase of chemical concentration cause the increase of pore number of activated carbon due to an excessive chemical attack and lead the increase of adsorption. However it tend to decrease as further increasing in chemical activator concentration due to carbon collapsing. In general, the adsorption of Cu and Fe metal from wastewater by activated carbon increased as the activator concentration was increased.

Integrative Chemical-Biological Read-Across Approach for Chemical Hazard Classification

PubMed Central

Low, Yen; Sedykh, Alexander; Fourches, Denis; Golbraikh, Alexander; Whelan, Maurice; Rusyn, Ivan; Tropsha, Alexander

2013-01-01

Traditional read-across approaches typically rely on the chemical similarity principle to predict chemical toxicity; however, the accuracy of such predictions is often inadequate due to the underlying complex mechanisms of toxicity. Here we report on the development of a hazard classification and visualization method that draws upon both chemical structural similarity and comparisons of biological responses to chemicals measured in multiple short-term assays (”biological” similarity). The Chemical-Biological Read-Across (CBRA) approach infers each compound's toxicity from those of both chemical and biological analogs whose similarities are determined by the Tanimoto coefficient. Classification accuracy of CBRA was compared to that of classical RA and other methods using chemical descriptors alone, or in combination with biological data. Different types of adverse effects (hepatotoxicity, hepatocarcinogenicity, mutagenicity, and acute lethality) were classified using several biological data types (gene expression profiling and cytotoxicity screening). CBRA-based hazard classification exhibited consistently high external classification accuracy and applicability to diverse chemicals. Transparency of the CBRA approach is aided by the use of radial plots that show the relative contribution of analogous chemical and biological neighbors. Identification of both chemical and biological features that give rise to the high accuracy of CBRA-based toxicity prediction facilitates mechanistic interpretation of the models. PMID:23848138

A Pharmacokinetic Study of the Effects of Stress on Chemical Exposure.

DTIC Science & Technology

2000-03-01

CHEMICAL EXPOSURE THESIS Presented to the Faculty of the Graduate School of Engineering and Management of the Air Force Institute of Technology Air...EFFECTS OF STRESS ON CHEMICAL EXPOSURE THESIS Sierra H. Suhajda, B.S. Lieutenant, USAF Presented to the Faculty of the Graduate School of Engineering ...War Syndrome: Dueling studies focus on stress versus environmental exposures as cause of ills," Chemical and Engineering News, 75: 4-5 (13 January

Environmental and Chemical Aging of Fatty-Acid-Based Vinyl Ester Composites

DTIC Science & Technology

2011-04-01

Environmental and Chemical Aging of Fatty- Acid -Based Vinyl Ester Composites by Steven E. Boyd and John J. La Scala ARL-TR-5523 April...2011 Environmental and Chemical Aging of Fatty- Acid -Based Vinyl Ester Composites Steven E. Boyd and John J. La Scala Weapons and Materials...COVERED (From - To) October 2009–September 2010 4. TITLE AND SUBTITLE Environmental and Chemical Aging of Fatty- Acid -Based Vinyl Ester Composites

Surface CHEMKIN (Version 4. 0): A Fortran package for analyzing heterogeneous chemical kinetics at a solid-surface---gas-phase interface

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

Coltrin, M.E.; Kee, R.J.; Rupley, F.M.

1991-07-01

Heterogeneous reaction at the interface between a solid surface and adjacent gas is central to many chemical processes. Our purpose for developing the software package SURFACE CHEMKIN was motivated by our need to understand the complex surface chemistry in chemical vapor deposition systems involving silicon, silicon nitride, and gallium arsenide. However, we have developed the approach and implemented the software in a general setting. Thus, we expect it will find use in such diverse applications as chemical vapor deposition, chemical etching, combustion of solids, and catalytic processes, and for a wide range of chemical systems. We believe that it providesmore » a powerful capability to help model, understand, and optimize important industrial and research chemical processes. The SURFACE CHEMKIN software is designed to work in conjunction with the CHEMKIN-2 software, which handles the chemical kinetics in the gas phase. It may also be used in conjunction with the Transport Property Package, which provides information about molecular diffusion. Thus, these three packages provide a foundation on which a user can build applications software to analyze gas-phase and heterogeneous chemistry in flowing systems. These packages should not be considered programs'' in the ordinary sense. That is, they are not designed to accept input, solve a particular problem, and report the answer. Instead, they are software tools intended to help a user work efficiently with large systems of chemical reactions and develop Fortran representations of systems of equations that define a particular problem. It is up the user to solve the problem and interpret the answer. 11 refs., 15 figs., 5 tabs.« less

Chemical supply chain modeling for analysis of homeland security events