Quantitative structure-property relationships for octanol-air partition coefficients of polychlorinated biphenyls
文献类型：期刊论文
| 作者 | Chen, JW; Xue, XY; Schramm, KW; Quan, X; Yang, FL; Kettrup, A |
| 刊名 | CHEMOSPHERE
 |
| 出版日期 | 2002-08-01 |
| 卷号 | 48期号:5页码:535-544 |
| 关键词 | octanol-air partition coefficient PCB QSPR quantum chemical descriptors PLS |
| ISSN号 | 0045-6535 |
| 通讯作者 | Chen, JW, Dalian Univ Technol, Sch Environm Sci & Technol, Zhongshan Rd 158-129, Dalian 116012, Peoples R China |
| 中文摘要 | 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. |
| 英文摘要 | 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标题词 | Science & Technology ; Life Sciences & Biomedicine |
| 学科主题 | Environmental Sciences |
| 类目[WOS] | Environmental Sciences |
| 研究领域[WOS] | Environmental Sciences & Ecology |
| 关键词[WOS] | SEMIVOLATILE ORGANIC-COMPOUNDS ; PCBS ; PCDD/FS ; DESCRIPTORS ; PCNS |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000176811400006 |
| 公开日期 | 2010-10-13 |
| 源URL | [http://ir.ihb.ac.cn/handle/152342/9828]  |
| 专题 | 水生生物研究所_中科院水生所知识产出（2009年前）_期刊论文 |
| 作者单位 | 1.Dalian Univ Technol, Sch Environm Sci & Technol, Dalian 116012, Peoples R China 2.State Key Lab Freshwater Ecol & Biotechnol, Wuhan 430072, Peoples R China 3.GSF, Natl Res Ctr Environm & Hlth, Inst Ecol Chem, D-85764 Neuherberg, Germany 4.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116011, Peoples R China 5.Tech Univ Munich, Dept Ecol Chem & Environm Analyt, D-85350 Freising Weihenstephan, Germany |
| 推荐引用方式 GB/T 7714 | Chen, JW,Xue, XY,Schramm, KW,et al. Quantitative structure-property relationships for octanol-air partition coefficients of polychlorinated biphenyls[J]. CHEMOSPHERE,2002,48(5):535-544. |
| APA | Chen, JW,Xue, XY,Schramm, KW,Quan, X,Yang, FL,&Kettrup, A.(2002).Quantitative structure-property relationships for octanol-air partition coefficients of polychlorinated biphenyls.CHEMOSPHERE,48(5),535-544. |
| MLA | Chen, JW,et al."Quantitative structure-property relationships for octanol-air partition coefficients of polychlorinated biphenyls".CHEMOSPHERE 48.5(2002):535-544. |
入库方式： OAI收割
来源：水生生物研究所
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