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	Prediction of soot-water partition coefficients for selected persistent organic pollutants from theoretical molecular descriptors
	Zhang, Qing ; Huang, Jun ; Yu, Gang
	2010-05-10 ; 2010-05-10
关键词	quantitative structure-property relationships black carbon persistent organic pollutants quantum chemical descriptors partial least squares POLYCYCLIC AROMATIC-HYDROCARBONS BLACK CARBON POLYCHLORINATED-BIPHENYLS SEDIMENTS SORPTION MODELS GRENLANDSFJORDS QUANTIFICATION TEMPERATURES ENVIRONMENT Multidisciplinary Sciences
中文摘要	Quantitative structure-property relationship (QSPR) models were developed for soot-water partition coefficient (KSC) values of selected persistent organic pollutants (POPs), i.e. 10 polychlorinated dibenzo-p-dioxins and dibenzofurans, nine polychlorinated biphenyls, four polycyclic aromatic hydrocarbons and two polybrominated diphenyl ethers, using partial least squares (PLS) regression. Quantum chemical descriptors computed by parameterized model revision 3 Hamiltonian method were used as predictor variables. The cross-validated Q(cum)(2) value for the optimal QSPR model is 0.844, indicating a good predictive capability for the logK(SC) values of these chemicals. The QSPR results showed that average molecular polarizability (alpha), standard heat of formation (Delta H-f) and energy of the lowest unoccupied molecular orbital (E-LUMO) have dominant effects on KSC of POPs. The results suggested that logK(SC) values of POPs increase with the increase of alpha. Contrarily, logK(SC) values decrease with the increase of ELUMO and DHf of POPs. (c) 2008 National Natural Science Foundation of China and Chinese Academy of Sciences. Published by Elsevier Limited and Science in China Press. All rights reserved.
语种	英语 ; 英语
出版者	ELSEVIER SCIENCE INC ; NEW YORK ; 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
内容类型	期刊论文
源URL	[http://hdl.handle.net/123456789/23326]
专题	清华大学
推荐引用方式 GB/T 7714	Zhang, Qing,Huang, Jun,Yu, Gang. Prediction of soot-water partition coefficients for selected persistent organic pollutants from theoretical molecular descriptors[J],2010, 2010.
APA	Zhang, Qing,Huang, Jun,&Yu, Gang.(2010).Prediction of soot-water partition coefficients for selected persistent organic pollutants from theoretical molecular descriptors..
MLA	Zhang, Qing,et al."Prediction of soot-water partition coefficients for selected persistent organic pollutants from theoretical molecular descriptors".(2010).

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