Quantitative structure-property relationship study on reductive dehalogenation of selected halogenated aliphatic hydrocarbons in sediment slurries

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	Quantitative structure-property relationship study on reductive dehalogenation of selected halogenated aliphatic hydrocarbons in sediment slurries
	Zhao, HM ; Chen, JW ; Quan, X ; Yang, FL ; Peijnenburg, WJGM
刊名	CHEMOSPHERE
	2001-09-01
卷号	44 期号:7 页码:1557-1563
关键词	reductive dehalogenation halogenated aliphatic hydrocarbons QSPRs PM3 rate constants
ISSN号	0045-6535
通讯作者	Chen, JW, Dalian Univ Technol, Sch Environm Sci & Technol, Zhongshan Rd 158-129, Dalian 116012, Peoples R China
中文摘要	In this study, by the use of partial least squares (PLS) method and 26 quantum chemical descriptors computed by PM3 Hamiltonian, a quantitative structure-property relationship (QSPR) model was developed for reductive dehalogenation rate constants of 13 halogenated aliphatic compounds in sediment slurry under anaerobic conditions. The model can be used to explain the dehalogenation mechanism. Halogenated aliphatic compounds with great energy of the lowest unoccupied molecular orbital (E-lumo), total energy (TE), electronic energy (EE), the smallest bond order of the carbon-halogen bonds (BO) and the most positive net atomic charges on an atom of the molecule (q(+)) values tend to be reductively dehalogenated slow, whereas halogenated aliphatic compounds with high values of molecular weight (Mw), average molecular polarizability (a) and core-core repulsion energy (CCR) values tend to be reductively dehalogenated fastest. (C) 2001 Published by Elsevier Science Ltd.
英文摘要	In this study, by the use of partial least squares (PLS) method and 26 quantum chemical descriptors computed by PM3 Hamiltonian, a quantitative structure-property relationship (QSPR) model was developed for reductive dehalogenation rate constants of 13 halogenated aliphatic compounds in sediment slurry under anaerobic conditions. The model can be used to explain the dehalogenation mechanism. Halogenated aliphatic compounds with great energy of the lowest unoccupied molecular orbital (E-lumo), total energy (TE), electronic energy (EE), the smallest bond order of the carbon-halogen bonds (BO) and the most positive net atomic charges on an atom of the molecule (q(+)) values tend to be reductively dehalogenated slow, whereas halogenated aliphatic compounds with high values of molecular weight (Mw), average molecular polarizability (a) and core-core repulsion energy (CCR) values tend to be reductively dehalogenated fastest. (C) 2001 Published by Elsevier Science Ltd.
学科主题	Environmental Sciences
WOS标题词	Science & Technology ; Life Sciences & Biomedicine
类目[WOS]	Environmental Sciences
研究领域[WOS]	Environmental Sciences & Ecology
关键词[WOS]	GEN-NOV ; BACTERIUM ; SLUDGE
收录类别	SCI
语种	英语
WOS记录号	WOS:000170630700004
公开日期	2010-10-13
内容类型	期刊论文
源URL	[http://ir.ihb.ac.cn/handle/152342/9950]
专题	水生生物研究所_中科院水生所知识产出（2009年前）_期刊论文
作者单位	1.Dalian Univ Technol, Sch Environm Sci & Technol, Dalian 116012, Peoples R China 2.State Key Lab Freshwater Ecol & Biotechnol, Wuhan 430072, Peoples R China 3.Natl Inst Publ Hlth & Environm, Lab Ecotoxicol, NL-3720 BA Bilthoven, Netherlands
推荐引用方式 GB/T 7714	Zhao, HM,Chen, JW,Quan, X,et al. Quantitative structure-property relationship study on reductive dehalogenation of selected halogenated aliphatic hydrocarbons in sediment slurries[J]. CHEMOSPHERE,2001,44(7):1557-1563.
APA	Zhao, HM,Chen, JW,Quan, X,Yang, FL,&Peijnenburg, WJGM.(2001).Quantitative structure-property relationship study on reductive dehalogenation of selected halogenated aliphatic hydrocarbons in sediment slurries.CHEMOSPHERE,44(7),1557-1563.
MLA	Zhao, HM,et al."Quantitative structure-property relationship study on reductive dehalogenation of selected halogenated aliphatic hydrocarbons in sediment slurries".CHEMOSPHERE 44.7(2001):1557-1563.