Quantitative structure-property relationships (QSPRs) on direct photolysis of PCDDs

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	Quantitative structure-property relationships (QSPRs) on direct photolysis of PCDDs
	Chen, JW ; Quan, X ; Schramm, KW ; Kettrup, A ; Yang, FL
刊名	CHEMOSPHERE
	2001-10-01
卷号	45 期号:2 页码:151-159
关键词	photolysis QSPR PCDDs water-acetonitrile PLS quantum chemical descriptors
ISSN号	0045-6535
通讯作者	Chen, JW, Dalian Univ Technol, Sch Environm Sci & Technol, Dalian 116012, Peoples R China
中文摘要	By the use of partial least squares (PLS) method and 27 quantum chemical descriptors computed by PM3 Hamiltonian, a statistically significant QSPR were obtained for direct photolysis quantum yields (Y) of selected Polychlorinated dibenzo-p-dioxins (PCDDs). The QSPR can be used for prediction. The direct photolysis quantum yields of the PCDDs are dependent on the number of chlorine atoms bonded with the parent structures, the character of the carbon-oxygen bonds, and molecular polarity. Increasing bulkness and polarity of PCDDs lead to decrease of log Y values. Increasing the frontier molecular orbital energies (E-lumo and E-homo) and heat of formation (HOF) values leads to increase of log Y values. (C) 2001 Elsevier Science Ltd. All rights reserved.
英文摘要	By the use of partial least squares (PLS) method and 27 quantum chemical descriptors computed by PM3 Hamiltonian, a statistically significant QSPR were obtained for direct photolysis quantum yields (Y) of selected Polychlorinated dibenzo-p-dioxins (PCDDs). The QSPR can be used for prediction. The direct photolysis quantum yields of the PCDDs are dependent on the number of chlorine atoms bonded with the parent structures, the character of the carbon-oxygen bonds, and molecular polarity. Increasing bulkness and polarity of PCDDs lead to decrease of log Y values. Increasing the frontier molecular orbital energies (E-lumo and E-homo) and heat of formation (HOF) values leads to increase of log Y values. (C) 2001 Elsevier Science Ltd. All rights reserved.
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]	DIBENZO-PARA-DIOXINS ; PHOTOHYDROLYSIS QUANTUM YIELDS ; SUBSTITUTED AROMATIC HALIDES ; P-DIOXINS ; SUNLIGHT ; PHOTODEGRADATION ; IDENTIFICATION ; WATERS ; RATES
收录类别	SCI
语种	英语
WOS记录号	WOS:000170887100004
公开日期	2010-10-13
内容类型	期刊论文
源URL	[http://ir.ihb.ac.cn/handle/152342/9948]
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.GSF, Natl Res Ctr Environm & Hlth, Inst Ecol Chem, D-85764 Munich, Germany 3.State Key Lab Freshwater Ecol & Biotechnol, Wuhan 430072, Peoples R China 4.State Key Lab Pollut Control & Resources Reuse, Nanjing 210093, Peoples R China 5.Tech Univ Munich, Dept Ecol Chem & Environm Analyt, D-85350 Freising Weihenstephan, Germany
推荐引用方式 GB/T 7714	Chen, JW,Quan, X,Schramm, KW,et al. Quantitative structure-property relationships (QSPRs) on direct photolysis of PCDDs[J]. CHEMOSPHERE,2001,45(2):151-159.
APA	Chen, JW,Quan, X,Schramm, KW,Kettrup, A,&Yang, FL.(2001).Quantitative structure-property relationships (QSPRs) on direct photolysis of PCDDs.CHEMOSPHERE,45(2),151-159.
MLA	Chen, JW,et al."Quantitative structure-property relationships (QSPRs) on direct photolysis of PCDDs".CHEMOSPHERE 45.2(2001):151-159.