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学科主题: Biology; Computer Science ; Interdisciplinary Applications
题名: Quantitative structure-property relationships for octanol-air partition coefficients of polychlorinated naphthalenes, chlorobenzenes and p,p '-DDT
作者: Chen, JW; Xue, XY; Schramm, KW; Quan, M; Yang, FL; Kettrup, A
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 (K-OA) ; QSPR ; PCN ; chlorobenzenes ; PLS ; quantum chemical descriptors
刊名: COMPUTATIONAL BIOLOGY AND CHEMISTRY
发表日期: 2003-07-01
卷: 27, 期:3, 页:165-171
收录类别: SCI
文章类型: Article
部门归属: Dalian Univ Technol, Sch Environm Sci & Technol, Dalian 116012, Peoples R China; GSF, Natl Res Ctr Environm & Hlth, Inst Ecol Chem, D-85764 Neuherberg, Germany; State Key Lab Freshwater Ecol & Biotechnol, Wuhan 430072, Peoples R China; 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
WOS标题词: Science & Technology ; Life Sciences & Biomedicine ; Technology
类目[WOS]: Biology ; Computer Science, Interdisciplinary Applications
研究领域[WOS]: Life Sciences & Biomedicine - Other Topics ; Computer Science
摘要: The octanol-air partition coefficient (K-OA) is a key descriptor of chemicals partitioning between the atmosphere and environmental organic phases. Quantitative structure-property relationships (QSPR) are necessary to model and predict KOA from molecular structures. Based on 12 quantum chemical descriptors computed by the PM3 Hamiltonian, using partial least squares (PLS) analysis, a QSPR model for logarithms of K-OA to base 10 (log K-OA) for polychlorinated naphthalenes (PCNs), chlorobenzenes and p,p'-DDT was obtained. The cross-validated Q(cum)(2) value of the model is 0.973, indicating a good predictive ability of the model. The main factors governing log K-OA of the PCNs, chlorobenzenes, and p,p'-DDT are, in order of decreasing importance, molecular size and molecular ability of donating/accepting electrons to participate in intermolecular interactions. The intermolecular dispersive interactions play a leading role in governing log K-OA. The more chlorines in PCN and chlorobenzene molecules, the greater the log K-OA values. Increasing E-LUMO (the energy of the lowest unoccupied molecular orbital) of the molecules leads to decreasing log K-OA values, implying possible intermolecular interactions between the molecules under study and octanol molecules. (C) 2002 Elsevier Science Ltd. All rights reserved.
英文摘要: The octanol-air partition coefficient (K-OA) is a key descriptor of chemicals partitioning between the atmosphere and environmental organic phases. Quantitative structure-property relationships (QSPR) are necessary to model and predict KOA from molecular structures. Based on 12 quantum chemical descriptors computed by the PM3 Hamiltonian, using partial least squares (PLS) analysis, a QSPR model for logarithms of K-OA to base 10 (log K-OA) for polychlorinated naphthalenes (PCNs), chlorobenzenes and p,p'-DDT was obtained. The cross-validated Q(cum)(2) value of the model is 0.973, indicating a good predictive ability of the model. The main factors governing log K-OA of the PCNs, chlorobenzenes, and p,p'-DDT are, in order of decreasing importance, molecular size and molecular ability of donating/accepting electrons to participate in intermolecular interactions. The intermolecular dispersive interactions play a leading role in governing log K-OA. The more chlorines in PCN and chlorobenzene molecules, the greater the log K-OA values. Increasing E-LUMO (the energy of the lowest unoccupied molecular orbital) of the molecules leads to decreasing log K-OA values, implying possible intermolecular interactions between the molecules under study and octanol molecules. (C) 2002 Elsevier Science Ltd. All rights reserved.
关键词[WOS]: SEMIVOLATILE ORGANIC-COMPOUNDS ; SEMIEMPIRICAL METHODS ; PCBS ; PCDD/FS ; PCNS ; OPTIMIZATION ; DESCRIPTORS ; PREDICTION ; PARAMETERS
语种: 英语
WOS记录号: WOS:000185633200002
ISSN号: 1476-9271
Citation statistics:
内容类型: 期刊论文
URI标识: http://ir.ihb.ac.cn/handle/152342/9640
Appears in Collections:中科院水生所知识产出(2009年前)_期刊论文

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作者单位: 1.Dalian Univ Technol, Sch Environm Sci & Technol, Dalian 116012, Peoples R China
2.GSF, Natl Res Ctr Environm & Hlth, Inst Ecol Chem, D-85764 Neuherberg, Germany
3.State Key Lab Freshwater Ecol & Biotechnol, Wuhan 430072, Peoples R China
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

Recommended Citation:
Jingwen Chen; Xingya Xue; Karl-Werner Schramm; Xie Quan; Fenglin Yang; Antonius Kettrup.Quantitative structure-property relationships for octanol-air partition coefficients of polychlorinated naphthalenes, chlorobenzenes and p,p '-DDT,COMPUTATIONAL BIOLOGY AND CHEMISTRY,2003,27(3):165-171
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