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QSAR studies on the depuration rates of polycyclic aromatic hydrocarbons, polybrominated diphenyl ethers and polychlorinated biphenyls in mussels (Elliptio complanata)

文献类型：期刊论文

作者Li, F.1; Liu, X.1,2; Zhang, L.1,2; You, L.1,2; Wu, H.1; Li, X.3; Zhao, J.1; Yu, J.1
刊名SAR AND QSAR IN ENVIRONMENTAL RESEARCH
出版日期2011
卷号22期号:5-6页码:561-573
关键词Depuration Rate Elliptio Complanata Pahs Pbdes Pcbs Quantitative Structure-activity Relationship (Qsar)
ISSN号1062-936X
产权排序[Li, F.; Liu, X.; Zhang, L.; You, L.; Wu, H.; Zhao, J.; Yu, J.] Chinese Acad Sci, Key Lab Coastal Zone Environm Proc, Shandong Prov Key Lab Coastal Zone Environm Proc, Yantai Inst Coastal Zone Res, Yantai, Peoples R China; [Liu, X.; Zhang, L.; You, L.] Chinese Acad Sci, Grad Sch, Beijing, Peoples R China; [Li, X.] Dalian Univ Technol, Key Lab Ind Ecol & Environm Engn MOE, Dept Environm Sci & Technol, Dalian, Peoples R China
通讯作者Wu, H (reprint author), Chinese Acad Sci, Key Lab Coastal Zone Environm Proc, Shandong Prov Key Lab Coastal Zone Environm Proc, Yantai Inst Coastal Zone Res, Yantai, Peoples R China. hfwu@yic.ac.cn
文献子类Article
英文摘要Based on the mechanism of action, a quantitative structure-activity relationship (QSAR) model for the depuration rate constants (k(d)) of 28 PAHs, 8 PBDEs and 28 PCBs in mussels (Elliptio complanata) was constructed by partial least squares (PLS) regression, following the guidelines for development and validation of QSAR models. For the training set of the QSAR model, r(2) = 0.953, the cross-validated regression coefficient (Q(CUM)(2)) was 0.947. The predicted log k(d) values for the validation set were consistent with the observed values, with a standard error (SE) of 0.160 log units and a squared correlation coefficient (Q(EXT)(2)) of 0.892. Comparatively, the developed QSAR model had good robustness, predictive ability and extended applicability domain. The electrophilicity index (omega), molecular polarizability (alpha), the averages of the negative potentials on the molecular surface ((V) over bar (-)(s)) and the balance parameter of surface potential (tau) were the key parameters governing the logk(d) values in the QSAR model, which indicated that the logk(d) value was mainly related to the partition ability, electrostatic interactions, and van der Waals interactions of compounds.; Based on the mechanism of action, a quantitative structure-activity relationship (QSAR) model for the depuration rate constants (k(d)) of 28 PAHs, 8 PBDEs and 28 PCBs in mussels (Elliptio complanata) was constructed by partial least squares (PLS) regression, following the guidelines for development and validation of QSAR models. For the training set of the QSAR model, r(2) = 0.953, the cross-validated regression coefficient (Q(CUM)(2)) was 0.947. The predicted log k(d) values for the validation set were consistent with the observed values, with a standard error (SE) of 0.160 log units and a squared correlation coefficient (Q(EXT)(2)) of 0.892. Comparatively, the developed QSAR model had good robustness, predictive ability and extended applicability domain. The electrophilicity index (omega), molecular polarizability (alpha), the averages of the negative potentials on the molecular surface ((V) over bar (-)(s)) and the balance parameter of surface potential (tau) were the key parameters governing the logk(d) values in the QSAR model, which indicated that the logk(d) value was mainly related to the partition ability, electrostatic interactions, and van der Waals interactions of compounds.
学科主题Chemistry ; Computer Science ; Environmental Sciences & Ecology ; Mathematical & Computational Biology ; Toxicology
URL标识查看原文
WOS关键词ELIMINATION RATE CONSTANTS ; FRESH-WATER MUSSEL ; IN-VITRO ; ORGANIC-COMPOUNDS ; PCBS ; ELECTROPHILICITY ; PREDICTION ; PARTITION ; TOXICITY ; COEFFICIENT
WOS研究方向Chemistry ; Computer Science ; Environmental Sciences & Ecology ; Mathematical & Computational Biology ; Toxicology
语种英语
WOS记录号WOS:000299560600008
资助机构Chinese Academy of Sciences[KZCX2-YW-Q07-04]; Key Laboratory of Industrial Ecology and Environmental Engineering, China Ministry of Education, Technology Development Program Projects of Shandong Province[2008GG20005006, 2008GG3NS0700]; SDSFC[ZR2009CZ008]; CAS/SAFEA
公开日期2012-03-06
源URL[http://ir.yic.ac.cn/handle/133337/5389]  
专题烟台海岸带研究所_污染过程与控制实验室
烟台海岸带研究所_中科院烟台海岸带研究所知识产出
烟台海岸带研究所_中科院海岸带环境过程与生态修复重点实验室
作者单位1.Chinese Acad Sci, Key Lab Coastal Zone Environm Proc, Shandong Prov Key Lab Coastal Zone Environm Proc, Yantai Inst Coastal Zone Res, Yantai, Peoples R China
2.Chinese Acad Sci, Grad Sch, Beijing, Peoples R China
3.Dalian Univ Technol, Key Lab Ind Ecol & Environm Engn MOE, Dept Environm Sci & Technol, Dalian, Peoples R China
推荐引用方式
GB/T 7714		 Li, F.,Liu, X.,Zhang, L.,et al. QSAR studies on the depuration rates of polycyclic aromatic hydrocarbons, polybrominated diphenyl ethers and polychlorinated biphenyls in mussels (Elliptio complanata)[J]. SAR AND QSAR IN ENVIRONMENTAL RESEARCH,2011,22(5-6):561-573.
APA Li, F..,Liu, X..,Zhang, L..,You, L..,Wu, H..,...&Yu, J..(2011).QSAR studies on the depuration rates of polycyclic aromatic hydrocarbons, polybrominated diphenyl ethers and polychlorinated biphenyls in mussels (Elliptio complanata).SAR AND QSAR IN ENVIRONMENTAL RESEARCH,22(5-6),561-573.
MLA Li, F.,et al."QSAR studies on the depuration rates of polycyclic aromatic hydrocarbons, polybrominated diphenyl ethers and polychlorinated biphenyls in mussels (Elliptio complanata)".SAR AND QSAR IN ENVIRONMENTAL RESEARCH 22.5-6(2011):561-573.

入库方式： OAI收割

来源：烟台海岸带研究所

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