IHB OpenIR  > 期刊论文
Quantitative structure-property relationships for octanol-air partition coefficients of polychlorinated biphenyls
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
2002
Source PublicationCHEMOSPHERE
Volume48Issue:5Pages:535-544
AbstractBased 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.
KeywordOctanol-air Partition Coefficient Pcb Qspr Quantum Chemical Descriptors Pls
DepartmentDalian 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
Subject AreaEnvironmental Sciences
Indexed BySCI
WOS IDWOS:000176811400006
Citation statistics
Cited Times:60[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.ihb.ac.cn/handle/152342/9828
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 biphenyls[J]. CHEMOSPHERE,2002,48(5):535-544.
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.(2002).Quantitative structure-property relationships for octanol-air partition coefficients of polychlorinated biphenyls.CHEMOSPHERE,48(5),535-544.
MLA Jingwen Chen,et al."Quantitative structure-property relationships for octanol-air partition coefficients of polychlorinated biphenyls".CHEMOSPHERE 48.5(2002):535-544.
Files in This Item:
File Name/Size DocType Version Access License
Quantitative structu(117KB) 开放获取--View Application Full Text
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Jingwen Chen]'s Articles
[Xingya Xue]'s Articles
[Karl-Werner Schramm]'s Articles
Baidu academic
Similar articles in Baidu academic
[Jingwen Chen]'s Articles
[Xingya Xue]'s Articles
[Karl-Werner Schramm]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Jingwen Chen]'s Articles
[Xingya Xue]'s Articles
[Karl-Werner Schramm]'s Articles
Terms of Use
No data!
Social Bookmark/Share
File name: Quantitative structure-property relationships for octanol-air partition coefficients of polychlorinated biphenyls.pdf
Format: Adobe PDF
This file does not support browsing at this time
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.