Quantitative relationships between molecular structures, environmental temperatures and octanol-air partition coefficients of PCDD/Fs

CORC > 水生生物研究所 > 中科院水生所知识产出（2009年前） > 期刊论文

	Quantitative relationships between molecular structures, environmental temperatures and octanol-air partition coefficients of PCDD/Fs
	J.W. Chen ; Tom Harner ; K.-W. Schramm ; X. Quan ; X.Y. Xue ; W.Z. Wu ; A. Kettrup
刊名	SCIENCE OF THE TOTAL ENVIRONMENT
	2002
卷号	300 期号:1-3 页码:155-166
关键词	octanol-air partition coefficient QSPR PCDD/F PLS temperature dependence quantum chemical descriptors
通讯作者	Chen, JW, Dalian Univ Technol, Sch Environm Sci & Technol, Dalian 116012, Peoples R China
中文摘要	A concise quantitative model that incorporates information on both environmental temperature M and molecular structures, for logarithm of octanol-air partition coefficient (K-OA) to base 10 (logK(OA)) of PCDDs, was developed. Partial least squares (PLS) analysis together with 14 quantum chemical descriptors were used to develop the quantitative relationships between structures, environmental temperatures and properties (QRSETP) model. It has been validated that the obtained QRSETP model can be used to predict logK(OA) of other PCDDs. Molecular size, environmental temperature (T), q(+) (the most positive net atomic charge on hydrogen or chlorine atoms in PCDD molecules) and E-LUMO (the energy of the lowest unoccupied molecular orbital) are main factors governing logK(OA) of PCDD/Fs under study. The intermolecular dispersive interactions and thus the size of the molecules play a leading role in governing logK(OA). The more chlorines in PCDD molecules, the greater the logK(OA) values. Increasing E-LUMO values of the molecules leads to decreasing logK(OA) values, implying possible intermolecular interactions between the molecules under study and octanol molecules. Greater q(+) values results in greater intermolecular electrostatic repulsive interactions between PCDD and octanol molecules and smaller logK(OA) values. (C) 2002 Elsevier Science B.V. All rights reserved.
学科主题	Environmental Sciences
收录类别	SCI
公开日期	2010-10-13
内容类型	期刊论文
源URL	[http://ir.ihb.ac.cn/handle/152342/9756]
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
推荐引用方式 GB/T 7714	J.W. Chen,Tom Harner,K.-W. Schramm,et al. Quantitative relationships between molecular structures, environmental temperatures and octanol-air partition coefficients of PCDD/Fs[J]. SCIENCE OF THE TOTAL ENVIRONMENT,2002,300(1-3):155-166.
APA	J.W. Chen.,Tom Harner.,K.-W. Schramm.,X. Quan.,X.Y. Xue.,...&A. Kettrup.(2002).Quantitative relationships between molecular structures, environmental temperatures and octanol-air partition coefficients of PCDD/Fs.SCIENCE OF THE TOTAL ENVIRONMENT,300(1-3),155-166.
MLA	J.W. Chen,et al."Quantitative relationships between molecular structures, environmental temperatures and octanol-air partition coefficients of PCDD/Fs".SCIENCE OF THE TOTAL ENVIRONMENT 300.1-3(2002):155-166.