中国科学院水生生物研究所机构知识库
Advanced  
IHB OpenIR  > 中科院水生所知识产出(2009年前)  > 期刊论文
学科主题: Environmental Sciences
题名: Quantitative relationships between molecular structures, environmental temperatures and octanol-air partition coefficients of PCDD/Fs
作者: J.W. Chen ; Tom Harner ; K.-W. Schramm ; X. Quan ; X.Y. Xue ; W.Z. Wu ; A. Kettrup
通讯作者: Chen, JW, Dalian Univ Technol, Sch Environm Sci & Technol, Dalian 116012, Peoples R China
关键词: octanol-air partition coefficient ; QSPR ; PCDD/F ; PLS ; temperature dependence ; quantum chemical descriptors
刊名: SCIENCE OF THE TOTAL ENVIRONMENT
发表日期: 2002
卷: 300, 期:1-3, 页:155-166
收录类别: SCI
部门归属: Dalian Univ Technol, Sch Environm Sci & Technol, Dalian 116012, Peoples R China; Wuhan Univ, State Key Lab Freshwater Ecol & Biotechnol, Wuhan 430072, Peoples R China; GSF, Inst Ecol Chem, Natl Res Ctr Environm & Hlth, D-85764 Neuherberg, Germany; Environm Canada, Meteorol Serv Canada, Downsview, ON M3H 5T4, Canada; Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116011, Peoples R China; Tech Univ Munich, Dept Ecol Chem & Environm Analyt, D-85350 Freising Weihenstephan, Germany
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.
内容类型: 期刊论文
URI标识: http://ir.ihb.ac.cn/handle/152342/9756
Appears in Collections:中科院水生所知识产出(2009年前)_期刊论文

Files in This Item: Download All
File Name/ File Size Content Type Version Access License
Quantitative relationships between molecular structures, environmental temperatures and octanol-air partition coefficients of PCDD-Fs.pdf(131KB)----开放获取--View Download

Recommended Citation:
J.W. Chen; Tom Harner; K.-W. Schramm; X. Quan; X.Y. Xue; W.Z. Wu; A. Kettrup.Quantitative relationships between molecular structures, environmental temperatures and octanol-air partition coefficients of PCDD/Fs,SCIENCE OF THE TOTAL ENVIRONMENT,2002,300(1-3):155-166
Service
Recommend this item
Sava as my favorate item
Show this item's statistics
Export Endnote File
Google Scholar
Similar articles in Google Scholar
[J.W. Chen]'s Articles
[Tom Harner]'s Articles
[K.-W. Schramm]'s Articles
CSDL cross search
Similar articles in CSDL Cross Search
[J.W. Chen]‘s Articles
[Tom Harner]‘s Articles
[K.-W. Schramm]‘s Articles
Related Copyright Policies
Null
Social Bookmarking
Add to CiteULike Add to Connotea Add to Del.icio.us Add to Digg Add to Reddit
文件名: Quantitative relationships between molecular structures, environmental temperatures and octanol-air partition coefficients of PCDD-Fs.pdf
格式: Adobe PDF
此文件暂不支持浏览
所有评论 (0)
暂无评论
 
评注功能仅针对注册用户开放,请您登录
您对该条目有什么异议,请填写以下表单,管理员会尽快联系您。
内 容:
Email:  *
单位:
验证码:   刷新
您在IR的使用过程中有什么好的想法或者建议可以反馈给我们。
标 题:
 *
内 容:
Email:  *
验证码:   刷新

Items in IR are protected by copyright, with all rights reserved, unless otherwise indicated.

 

 

Valid XHTML 1.0!
Copyright © 2007-2017  中国科学院水生生物研究所 - Feedback
Powered by CSpace