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学科主题: Environmental Sciences
题名: Quantitative structure-property relationships for octanol-air partition coefficients of polychlorinated biphenyls
作者: Jingwen Chen ; Xingya Xue ; Karl-Werner Schramm ; Xie Quan ; Fenglin Yang ; Antonius Kettrup
通讯作者: Chen, JW, Dalian Univ Technol, Sch Environm Sci & Technol, Zhongshan Rd 158-129, Dalian 116012, Peoples R China
关键词: octanol-air partition coefficient ; PCB ; QSPR ; quantum chemical descriptors ; PLS
刊名: CHEMOSPHERE
发表日期: 2002
卷: 48, 期:5, 页:535-544
收录类别: SCI
部门归属: Dalian Univ Technol, Sch Environm Sci & Technol, Dalian 116012, Peoples R China; State Key Lab Freshwater Ecol & Biotechnol, Wuhan 430072, Peoples R China; GSF, Natl Res Ctr Environm & Hlth, Inst Ecol Chem, D-85764 Neuherberg, Germany; Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116011, Peoples R China; Tech Univ Munich, Dept Ecol Chem & Environm Analyt, D-85350 Freising Weihenstephan, Germany
摘要: Based on nine quantum chemical descriptors computed by PM3 Hamiltonian, using partial least squares analysis, a significant quantitative structure-property relationship for the logarithm of octanol-air partition coefficients (log K-OA) of polychlorinated biphenyls (PCBs) was obtained. The cross-validated Q(cum)(2) value of the model is 0.962, indicating a good predictive ability. The intermolecular dispersive interactions and thus the size of the PCB molecules play a key role in governing log K-OA. The greater the size of PCB molecules, the greater the log K-OA values. Increasing E-LUMO (the energy of the lowest unoccupied molecular orbital) values of the PCBs leads to decreasing log K-OA values, indicating possible interactions between PCB and octanol molecules. Increasing Q(Cl)(+) (the most positive net atomic charges on a chlorine atom) and Q(C)(-) (the largest negative net atomic charge on a carbon atom) values of PCBs results in decreasing log K-OA values, implying possible intermolecular electrostatic interactions between octanol and PCB molecules. (C) 2002 Elsevier Science Ltd. All rights reserved.
WOS记录号: WOS:000176811400006
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内容类型: 期刊论文
URI标识: http://ir.ihb.ac.cn/handle/152342/9828
Appears in Collections:中科院水生所知识产出(2009年前)_期刊论文

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Jingwen Chen; Xingya Xue; Karl-Werner Schramm; Xie Quan; Fenglin Yang; Antonius Kettrup.Quantitative structure-property relationships for octanol-air partition coefficients of polychlorinated biphenyls,CHEMOSPHERE,2002,48(5):535-544
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