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Quantitative structure-property relationships for octanol-air partition coefficients of polychlorinated naphthalenes, chlorobenzenes and p,p '-DDT
Jingwen Chen; Xingya Xue; Karl-Werner Schramm; Xie Quan; Fenglin Yang; Antonius Kettrup; Chen, JW, Dalian Univ Technol, Sch Environm Sci & Technol, Zhongshan Rd 158-129, Dalian 116012, Peoples R China
2003
Source PublicationCOMPUTATIONAL BIOLOGY AND CHEMISTRY
Volume27Issue:3Pages:165-171
AbstractThe 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.
KeywordOctanol-air Partition Coefficient (K-oa) Qspr Pcn Chlorobenzenes Pls Quantum Chemical Descriptors
DepartmentDalian 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
Subject AreaInterdisciplinary Applications ; Biology ; Computer Science
Indexed BySCI
WOS IDWOS:000185633200002
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Cited Times:25[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.ihb.ac.cn/handle/152342/9640
Collection期刊论文
Corresponding AuthorChen, JW, Dalian Univ Technol, Sch Environm Sci & Technol, Zhongshan Rd 158-129, Dalian 116012, Peoples R China
Recommended Citation
GB/T 7714
Jingwen Chen,Xingya Xue,Karl-Werner Schramm,et al. Quantitative structure-property relationships for octanol-air partition coefficients of polychlorinated naphthalenes, chlorobenzenes and p,p '-DDT[J]. COMPUTATIONAL BIOLOGY AND CHEMISTRY,2003,27(3):165-171.
APA Jingwen Chen.,Xingya Xue.,Karl-Werner Schramm.,Xie Quan.,Fenglin Yang.,...&Chen, JW, Dalian Univ Technol, Sch Environm Sci & Technol, Zhongshan Rd 158-129, Dalian 116012, Peoples R China.(2003).Quantitative structure-property relationships for octanol-air partition coefficients of polychlorinated naphthalenes, chlorobenzenes and p,p '-DDT.COMPUTATIONAL BIOLOGY AND CHEMISTRY,27(3),165-171.
MLA Jingwen Chen,et al."Quantitative structure-property relationships for octanol-air partition coefficients of polychlorinated naphthalenes, chlorobenzenes and p,p '-DDT".COMPUTATIONAL BIOLOGY AND CHEMISTRY 27.3(2003):165-171.
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