| QSAR studies on the depuration rates of polycyclic aromatic hydrocarbons, polybrominated diphenyl ethers and polychlorinated biphenyls in mussels (Elliptio complanata) | |
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
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| 发表期刊 | SAR AND QSAR IN ENVIRONMENTAL RESEARCH
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| ISSN | 1062-936X |
| 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) |
| 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 |
| 作者部门 | 污染过程与控制实验室 |
| 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. |
| 文章类型 | Article |
| 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 |
| 收录类别 | SCI |
| 语种 | 英语 |
| 关键词[WOS] | ELIMINATION RATE CONSTANTS ; FRESH-WATER MUSSEL ; IN-VITRO ; ORGANIC-COMPOUNDS ; PCBS ; ELECTROPHILICITY ; PREDICTION ; PARTITION ; TOXICITY ; COEFFICIENT |
| 研究领域[WOS] | Chemistry ; Computer Science ; Environmental Sciences & Ecology ; Mathematical & Computational Biology ; Toxicology |
| WOS记录号 | WOS:000299560600008 |
| 引用统计 | |
| 文献类型 | 期刊论文 |
| 条目标识符 | http://ir.yic.ac.cn/handle/133337/5388 |
| 专题 | 中国科学院海岸带环境过程与生态修复重点实验室_污染过程与控制实验室 中国科学院烟台海岸带研究所知识产出 中国科学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. |
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