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题名: Quantitative relationships between molecular structures, environmental temperatures and octanol-air partition coefficients of PCDD/Fs
作者: Chen, JW;  Harner, T;  Schramm, KW;  Quan, X;  Xue, XY;  Wu, WZ;  Kettrup, A
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: 2002-12-02
卷: 300, 期:1-3, 页:155-166
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Life Sciences & Biomedicine
类目[WOS]: Environmental Sciences
研究领域[WOS]: Environmental Sciences & Ecology
英文摘要: 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.
关键词[WOS]: SEMIVOLATILE ORGANIC-COMPOUNDS ;  PHYSICAL-CHEMICAL PROPERTIES ;  AROMATIC-HYDROCARBONS ;  SEMIEMPIRICAL METHODS ;  DISRUPTING CHEMICALS ;  PCBS ;  OPTIMIZATION ;  DESCRIPTORS ;  PARAMETERS ;  ENDOCRINE
语种: 英语
WOS记录号: WOS:000180003900014
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139106
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Dalian Univ Technol, Sch Environm Sci & Technol, Dalian 116012, Peoples R China
2.Wuhan Univ, State Key Lab Freshwater Ecol & Biotechnol, Wuhan 430072, Peoples R China
3.GSF, Inst Ecol Chem, Natl Res Ctr Environm & Hlth, D-85764 Neuherberg, Germany
4.Environm Canada, Meteorol Serv Canada, Downsview, ON M3H 5T4, Canada
5.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116011, Peoples R China
6.Tech Univ Munich, Dept Ecol Chem & Environm Analyt, D-85350 Freising Weihenstephan, Germany

Recommended Citation:
Chen, JW,Harner, T,Schramm, KW,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.
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