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1. Application of a level IV fugacity model to simulate the long-term fate of hexachlorocyclohexane isomers in the lower reach of Yellow River basin, China

Author:
Chen, Jingwen,   et al.   ; Ao, Jiangting; Tian, Fulin; Cai, Xiyun;     Show all 4 Authors
Source:
Chemosphere 2009 v.74 no.3 pp. 370-376
ISSN:
0045-6535
Subject:
HCH (pesticide); insecticide residues; environmental fate; pesticide persistence; simulation models; longitudinal studies; soil pollution; polluted soils; isomers; chemical concentration; atmospheric deposition; losses from soil; agricultural runoff; water pollution; surface water; rivers; China; Yellow River
DOI:
10.1016/j.chemosphere.2008.09.085
PubMed:
18996560

2. Effects of excited-state structures and properties on photochemical degradation of polybrominated diphenyl ethers: A TDDFT study

Author:
Chen, Jingwen,   et al.   ; Wang, Se; Hao, Ce; Gao, Zhanxian; Qiu, Jieshan;     Show all 5 Authors
Source:
Chemosphere 2012 v.88 no.1 pp. 33-38
ISSN:
0045-6535
Subject:
biphenyl; bromination; ethers; photochemistry
Abstract:
... This study presents new insight into the photochemical degradation of polybrominated diphenyl ethers (PBDEs), and it provides details about the structures and properties of 27 PBDE congeners in the electronically excited state using the time-dependent density functional theory method. Each PBDE congener exhibited remarkably different geometries in the ground state and the excited state. The signif ...
DOI:
10.1016/j.chemosphere.2012.02.043
PubMed:
22429844

3. Polybrominated diphenyl ethers in soils of the modern Yellow River Delta, China: Occurrence, distribution and inventory

Author:
Chen, Jingwen,   et al.   ; Chen, Chang’er; Zhao, Hongxia; Qiao, Xianliang; Xie, Qing; Zhang, Yifei;     Show all 6 Authors
Source:
Chemosphere 2012 v.88 no.7 pp. 791-797
ISSN:
0045-6535
Subject:
biphenyl; ethers; inventories; organic matter; rivers; sediments; soil; China; Yellow River
Abstract:
... The Yellow River is the second largest river in China. In this study, the levels of polybrominated diphenyl ethers (PBDEs) in the modern Yellow River Delta (mYRD) were firstly reported. Twenty PBDE congeners in soil/sediment samples from mYRD were measured. The total PBDE concentrations ranged from non-detectable to 18257ngkg⁻¹ with a mean value of 836ngkg⁻¹. BDE-209 was the dominant congener, acc ...
DOI:
10.1016/j.chemosphere.2012.03.084
PubMed:
22546626

4. Different photolysis kinetics and photooxidation reactivities of neutral and anionic hydroxylated polybrominated diphenyl ethers

Author:
Chen, Jingwen,   et al.   ; Xie, Qing; Zhao, Hongxia; Qiao, Xianliang; Cai, Xiyun; Li, Xuehua;     Show all 6 Authors
Source:
Chemosphere 2013 v.90 pp. 188-194
ISSN:
0045-6535
Subject:
anions; bromination; energy; equations; half life; ionization; latitude; pH; photolysis; photooxidation; polybrominated diphenyl ethers; risk; risk assessment; solar radiation; surface water
Abstract:
... Hydroxylated polybrominated diphenyl ethers (HO-PBDEs) pose potential ecological risks due to their endocrine disrupting effects and extensive sources. It is of great importance to know their environmental transformation for the purpose of ecological risk assessment. Photodegradation is an important transformation pathway of HO-PBDEs. As HO-PBDEs ionize in natural waters, the photochemical reactiv ...
DOI:
10.1016/j.chemosphere.2012.06.033
PubMed:
22832336

5. Uptake of perfluorooctane sulfonate (PFOS) by wheat (Triticum aestivum L.) plant

Author:
Chen, Jingwen,   et al.   ; Zhao, Hongxia; Guan, Yue; Zhang, Guolong; Zhang, Zhou; Tan, Feng; Quan, Xie;     Show all 7 Authors
Source:
Chemosphere 2013 v.91 pp. 139-144
ISSN:
0045-6535
Subject:
Triticum aestivum; environmental factors; exposure duration; food chain; food crops; pH; perfluorocarbons; pollutants; roots; salinity; shoots; soil; sorption; temperature; uptake mechanisms; wheat
Abstract:
... Perfluorooctane sulfonate (PFOS) is a highly persistent organic pollutant which has raised many concerns in recent years. Research focusing on plant uptake of PFOS is very necessary when considering its risk of transfer from soil into food chain. In this work, the uptake of PFOS by wheat (Triticum aestivum L.) which is the most main food crop in northern China, was studied. To predict the kinetic ...
DOI:
10.1016/j.chemosphere.2012.11.036
PubMed:
23245763

6. Molecular dynamics simulations on the interactions of low molecular weight natural organic acids with C₆₀

Author:
Chen, Jingwen,   et al.   ; Sun, Qian; Xie, Hong-Bin; Li, Xuehua; Wang, Zhuang; Sheng, Lianxi;     Show all 6 Authors
Source:
Chemosphere 2013 v.92 no.4 pp. 429-434
ISSN:
0045-6535
Subject:
adsorption; anions; aquatic environment; aromatic acids; carbon; dissolved organic matter; energy; hydrophobic bonding; models; molecular dynamics; molecular weight; nanomaterials; troposphere
Abstract:
... As an important part of dissolved organic matter (DOM), low molecular weight organic acids (LOAs) may play a key role in the process for DOM stabilizing carbon nanomaterials (e.g. C₆₀) suspensions in aquatic environment. In addition, both LOAs and C₆₀ have been detected in the troposphere and therefore have a chance to interact with each other in the gaseous phase. However, the mechanism for LOAs– ...
DOI:
10.1016/j.chemosphere.2013.01.039

7. Development of a model for predicting reaction rate constants of organic chemicals with ozone at different temperatures

Author:
Chen, Jingwen,   et al.   ; Li, Xuehua; Zhao, Wenxing; Li, Jing; Jiang, Jingqiu; Chen, Jianji;     Show all 6 Authors
Source:
Chemosphere 2013 v.92 pp. 1029-1034
ISSN:
0045-6535
Subject:
alkenes; alkynes; aromatic compounds; ionization; least squares; linear models; ozone; prediction; primary amines; temperature; troposphere; volatile organic compounds
Abstract:
... To assess the persistence and fate of volatile organic compounds in the troposphere, the rate constants for the reaction with ozone (kO3) are needed. As kO3 values are only available for hundreds of compounds, and experimental determination of kO3 is costly and time-consuming, it is of importance to develop predictive models on kO3. In this study, a total of 379 logkO3 values at different temperat ...
DOI:
10.1016/j.chemosphere.2013.03.040
PubMed:
23601122

8. Development of a model for predicting hydroxyl radical reaction rate constants of organic chemicals at different temperatures

Author:
Chen, Jingwen,   et al.   ; Li, Chao; Yang, Xianhai; Li, Xuehua; Qiao, Xianliang;     Show all 5 Authors
Source:
Chemosphere 2014 v.95 pp. 613-618
ISSN:
0045-6535
Subject:
alkenes; ambient temperature; guidelines; hydroxyl radicals; models; organomercury compounds; organophosphorus compounds; pollutants; prediction; quantitative structure-activity relationships; selenium
Abstract:
... The reaction rate constants of hydroxyl radicals with organic chemicals (kOH) are of great importance for assessing the persistence and fate of organic pollutants in the atmosphere. However, experimental determination of kOH seems fairly unrealistic, due to the soaring number of the emerging chemicals additional to the large number of existing chemicals. Quantitative structure–activity relationshi ...
DOI:
10.1016/j.chemosphere.2013.10.020

9. Theoretical investigation on photodechlorination mechanism of polychlorinated biphenyls

Author:
Chen, Jingwen,   et al.   ; Wang, Se; Hao, Ce; Gao, Zhanxian; Qiu, Jieshan;     Show all 5 Authors
Source:
Chemosphere 2014 v.95 pp. 200-205
ISSN:
0045-6535
Subject:
activation energy; benzene; dechlorination; deformation; dissociation; environmental fate; hydrogen; methanol; pollutants; polychlorinated biphenyls
Abstract:
... Photodechlorination is a key process affecting the fate and effect of polychlorinated biphenyls (PCBs) in the environment. However, there are still numerous gaps in our knowledge, which become apparent in photodechlorination mechanism of PCBs. We investigated the conformations of 35 PCB congeners in the ground state and the first triplet excited state (T1), and predicted the photodechlorination pa ...
DOI:
10.1016/j.chemosphere.2013.08.066

10. Development and validation of theoretical linear solvation energy relationship models for toxicity prediction to fathead minnow (pimephales promelas)

Author:
Chen, Jingwen,   et al.   ; Lyakurwa, Felichesmi; Yang, Xianhai; Li, Xuehua; Qiao, Xianliang;     Show all 5 Authors
Source:
Chemosphere 2014 v.96 pp. 188-194
ISSN:
0045-6535
Subject:
Pimephales promelas; acute toxicity; data collection; energy; guidelines; models; prediction; quantitative structure-activity relationships; risk assessment; variance
Abstract:
... The acute toxicity predictive models are vitally important for the toxicological information used in the ecological risk assessments. In this study, we used Verhaar classification scheme to group compounds into five modes of toxic action. The quantum chemical descriptors that characterize the electron donor–acceptor property of the compounds were introduced into the theoretical linear solvation en ...
DOI:
10.1016/j.chemosphere.2013.10.039

11. Development of in silico models for predicting LSER molecular parameters and for acute toxicity prediction to fathead minnow (Pimephales promelas)

Author:
Chen, Jingwen,   et al.   ; Lyakurwa, Felichesmi Selestini; Yang, Xianhai; Li, Xuehua; Qiao, Xianliang;     Show all 5 Authors
Source:
Chemosphere 2014 v.108 pp. 17-25
ISSN:
0045-6535
Subject:
Pimephales promelas; acute toxicity; aquatic organisms; carbonyl compounds; energy; guidelines; models; prediction; quantitative structure-activity relationships; toxic substances
Abstract:
... Many chemicals with toxic effects to aquatic species are produced every year. To date, linear solvation energy relationship (LSER) models for toxicity prediction to aquatic species are limited to non-polar and polar narcotic compounds. In this study, the Verhaar scheme was used to classify chemicals into five modes of toxic actions. LSER models for predicting acute toxicity to fathead minnow were ...
DOI:
10.1016/j.chemosphere.2014.02.076

12. Theoretical investigations on direct photolysis mechanisms of polychlorinated diphenyl ethers

Author:
Chen, Jingwen,   et al.   ; Wang, Se; Hao, Ce; Gao, Zhanxian; Qiu, Jieshan;     Show all 5 Authors
Source:
Chemosphere 2014 v.111 pp. 7-12
ISSN:
0045-6535
Subject:
chemical bonding; chemical elements; chlorinated hydrocarbons; chlorination; diphenyl ethers; dissociation; persistent organic pollutants; photolysis; polychlorinated dibenzofurans; thermodynamics
Abstract:
... Polychlorinated diphenyl ethers (PCDEs) are a focus of current environmental concern as a group of ubiquitous potential persistent organic pollutants. There are still significant gaps in our knowledge concerning the photolysis mechanisms of PCDEs. In this study, the direct photolysis mechanisms of PCDEs were investigated by density functional theory. The direct photolysis of PCDEs has three potent ...
DOI:
10.1016/j.chemosphere.2014.03.040

13. In silico model for predicting soil organic carbon normalized sorption coefficient (KOC) of organic chemicals

Author:
Chen, Jingwen,   et al.   ; Wang, Ya; Yang, Xianhai; Lyakurwa, Felichesmi; Li, Xuehua; Qiao, Xianliang;     Show all 6 Authors
Source:
Chemosphere 2015 v.119 pp. 438-444
ISSN:
0045-6535
Subject:
bromine; chlorine; correlation; fluorine; nitrogen dioxide; perfluorocarbons; pollutants; polybrominated diphenyl ethers; prediction; quantitative structure-activity relationships; silicon; simulation models; soil organic carbon; sorption; toxins; variance
Abstract:
... As a kind of in silico method, the methodology of quantitative structure–activity relationship (QSAR) has been shown to be an efficient way to predict soil organic carbon normalized sorption coefficients (KOC) values. In the present study, a total of 824 logKOC values were used to develop and validate a QSAR model for predicting KOC values. The model statistics parameters, adjusted determination c ...
DOI:
10.1016/j.chemosphere.2014.07.007

14. Biological uptake and depuration of sulfadiazine and sulfamethoxazole in common carp (Cyprinus carpio)

Author:
Chen, Jingwen,   et al.   ; Zhao, Hongxia; Liu, Sisi; Jiang, Jingqiu; Xie, Qing; Quan, Xie;     Show all 6 Authors
Source:
Chemosphere 2015 v.120 pp. 592-597
ISSN:
0045-6535
Subject:
Cyprinus carpio; antibiotics; aquatic environment; bioaccumulation factor; ecotoxicology; excretion; fish; half life; liver; models; muscles; sulfadiazine; sulfamethoxazole
Abstract:
... Sulfonamides, a class of the most commonly used antibiotics, are being increasingly released into the aquatic environment and have recently caused considerable concerns. However, knowledge on their fate and ecotoxicological effects upon aquatic organisms is not understood yet. This work investigated mainly the bioconcentration kinetics (uptake/depuration) of sulfadiazine (SDZ) and sulfamethoxazole ...
DOI:
10.1016/j.chemosphere.2014.09.075

15. Transformation pathways of MeO-PBDEs catalyzed by active center of P450 enzymes: A DFT investigation employing 6-MeO-BDE-47 as a case

Author:
Chen, Jingwen,   et al.   ; Wang, Xingbao; Wang, Yong; Xie, Hongbin; Fu, Zhiqiang;     Show all 5 Authors
Source:
Chemosphere 2015 v.120 pp. 631-636
ISSN:
0045-6535
Subject:
biochemical pathways; biotransformation; chemical bonding; chemical elements; cytochrome P-450; energy; enzymes; hydroxylation; in vitro studies; models; polybrominated diphenyl ethers; toxicity; xenobiotics
Abstract:
... Recent in vivo and in vitro experiments indicated that methoxylated polybrominated diphenyl ethers (MeO-PBDEs) can be biotransformed into hydroxylated PBDEs (HO-PBDEs) that are more toxic than PBDEs and MeO-PBDEs. Nevertheless, the enzymatic transformation mechanism is not clear. We hypothesized that cytochrome P450 enzymes (CYPs) play a key role in the transformation and employed the density func ...
DOI:
10.1016/j.chemosphere.2014.09.105

16. Elucidating triplet-sensitized photolysis mechanisms of sulfadiazine and metal ions effects by quantum chemical calculations

Author:
Chen, Jingwen,   et al.   ; Wang, Se; Song, Xuedan; Hao, Ce; Gao, Zhanxian; Qiu, Jieshan;     Show all 6 Authors
Source:
Chemosphere 2015 v.122 pp. 62-69
ISSN:
0045-6535
Subject:
aniline; aquatic environment; calcium; dissolved organic matter; electron transfer; extrusion; hydrogen; magnesium; metal ions; photolysis; sulfadiazine; sulfur dioxide; zinc
Abstract:
... Sulfadiazine (SDZ) mainly proceeds triplet-sensitized photolysis with dissolved organic matter (DOM) in the aquatic environment. However, the mechanisms underlying the triplet-sensitized photolysis of SDZ with DOM have not been fully worked out. In this study, we investigated the mechanisms of triplet-sensitized photolysis of SDZ0 (neutral form) and SDZ− (anionic form) with four DOM analogues, i.e ...
DOI:
10.1016/j.chemosphere.2014.11.007

17. Direct photolysis of MeO-PBDEs in water and methanol: Focusing on cyclization product MeO-PBDFs

Author:
Chen, Jingwen,   et al.   ; Xue, Weifeng; Xie, Qing; Zhao, Hongxia;     Show all 4 Authors
Source:
Chemosphere 2015 v.139 pp. 518-524
ISSN:
0045-6535
Subject:
bromine; dibenzofuran; methanol; models; photolysis; polybrominated diphenyl ethers; solvents
Abstract:
... Polybrominated diphenyl ethers (PBDEs) and hydroxylated PBDEs can transform into polybrominated dibenzofurans (PBDFs) via photocyclization. However, it is unclear whether methoxylated PBDEs (MeO-PBDEs) can photocyclize to form MeO-PBDFs. In this study, 5-MeO-BDE-47, 5′-MeO-BDE-99 and 6-MeO-BDE-85 were selected as models to investigate their direct photolysis, especially photocyclization in two sol ...
DOI:
10.1016/j.chemosphere.2015.07.048

18. Photolysis of three antiviral drugs acyclovir, zidovudine and lamivudine in surface freshwater and seawater

Author:
Chen, Jingwen,   et al.   ; Zhou, Chengzhi; Xie, Qing; Wei, Xiaoxuan; Zhang, Ya-nan; Fu, Zhiqiang;     Show all 6 Authors
Source:
Chemosphere 2015 v.138 pp. 792-797
ISSN:
0045-6535
Subject:
antiviral agents; bicarbonates; bromides; bromine; chlorides; dissolved organic matter; drugs; environmental assessment; freshwater; ionic strength; irradiation; nitrates; photolysis; seawater; solar radiation; surface water
Abstract:
... Photodegradation is an important elimination process for many pharmaceuticals in surface waters. In this study, photodegradation of three antiviral drugs, acyclovir, zidovudine, and lamivudine, was investigated in pure water, freshwater, and seawater under the irradiation of simulated sunlight. Results showed that zidovudine was easily transformed via direct photolysis, while acyclovir and lamivud ...
DOI:
10.1016/j.chemosphere.2015.08.033

19. Insights into photolytic mechanism of sulfapyridine induced by triplet-excited dissolved organic matter

Author:
Chen, Jingwen,   et al.   ; Li, Yingjie; Qiao, Xianliang; Zhang, Heming; Zhang, Ya-nan; Zhou, Chengzhi;     Show all 6 Authors
Source:
Chemosphere 2016 v.147 pp. 305-310
ISSN:
0045-6535
Subject:
antibiotics; aquatic environment; dissolved organic matter; electrons; environmental assessment; euphotic zone; free radicals; oxygen; photolysis; risk; sulfapyridine
Abstract:
... The ubiquity of sulfonamide antibiotics (SAs) in natural waters urges insights into their fate for ecological risk assessment in the aqueous euphotic zone. In this study, we investigated the effect of dissolved organic matter (DOM) on the photolysis of SAs with sulfapyridine as a reprentative. Results show that excited triplet state DOM (3DOM∗) is largely responsible for the photodegradation of su ...
DOI:
10.1016/j.chemosphere.2015.12.115

20. Comparison of prediction methods for octanol-air partition coefficients of diverse organic compounds

Author:
Chen, Jingwen,   et al.   ; Fu, Zhiqiang; Li, Xuehua; Wang, Ya'nan; Yu, Haiying;     Show all 5 Authors
Source:
Chemosphere 2016 v.148 pp. 118-125
ISSN:
0045-6535
Subject:
Gibbs free energy; air; models; octanol; partition coefficients; prediction; quantitative structure-activity relationships; temperature
Abstract:
... The octanol-air partition coefficient (KOA) is needed for assessing multimedia transport and bioaccumulability of organic chemicals in the environment. As experimental determination of KOA for various chemicals is costly and laborious, development of KOA estimation methods is necessary. We investigated three methods for KOA prediction, conventional quantitative structure–activity relationship (QSA ...
DOI:
10.1016/j.chemosphere.2016.01.013