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Quantitative structure-property relationship studies on n-octanol/water partitioning coefficients of PCDD/Fs
Jingwen Chen; Xie Quan; Zhao Yazhi; Yun Yan; Fenglin Yang; Chen, JW, Dalian Univ Technol, Sch Environm Sci & Technol, Zhongshan Rd 158-129, Dalian 116012, Peoples R China
2001
Source PublicationCHEMOSPHERE
Volume44Issue:6Pages:1369-1374
AbstractBased on some fundamental quantum chemical descriptors computed by PM3 Hamiltonian, by the use of partial least-squares (PLS) analysis, a significant quantitative structure-property relationship (QSPR) model for logK(ow) of polychlorinated dibenzo-p-dioxins and dibenzo-p-furans (PCDD/Fs) was obtained. The QSPR can be used for prediction. The intermolecular dispersive interactions and thus the bulkness of the PCDD/Fs are the main factors affecting the logK(ow). The more chlorines in the PCDD/F molecule, the greater the logK(ow) values. (C) 2001 Elsevier Science Ltd. All rights reserved.
KeywordQspr Pcdd/fs Octanol/water Partitioning Coefficients 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 Munich, Germany
Subject AreaEnvironmental Sciences
Indexed BySCI
WOS IDWOS:000170381300010
Citation statistics
Cited Times:36[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.ihb.ac.cn/handle/152342/9962
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,Xie Quan,Zhao Yazhi,et al. Quantitative structure-property relationship studies on n-octanol/water partitioning coefficients of PCDD/Fs[J]. CHEMOSPHERE,2001,44(6):1369-1374.
APA Jingwen Chen,Xie Quan,Zhao Yazhi,Yun Yan,Fenglin Yang,&Chen, JW, Dalian Univ Technol, Sch Environm Sci & Technol, Zhongshan Rd 158-129, Dalian 116012, Peoples R China.(2001).Quantitative structure-property relationship studies on n-octanol/water partitioning coefficients of PCDD/Fs.CHEMOSPHERE,44(6),1369-1374.
MLA Jingwen Chen,et al."Quantitative structure-property relationship studies on n-octanol/water partitioning coefficients of PCDD/Fs".CHEMOSPHERE 44.6(2001):1369-1374.
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