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题名: Quantitative relationships between molecular structures, environmental temperatures and octanol-air partition coefficients of polychlorinated biphenyls
作者: Chen, JW;  Harner, T;  Schramm, KW;  Quan, X;  Xue, XY;  Kettrup, A
关键词: octanol-air partition coefficient ;  PCB ;  temperature ;  PLS ;  theoretical molecular structural descriptors
刊名: COMPUTATIONAL BIOLOGY AND CHEMISTRY
发表日期: 2003-07-01
卷: 27, 期:3, 页:405-421
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Life Sciences & Biomedicine ;  Technology
类目[WOS]: Biology ;  Computer Science, Interdisciplinary Applications
研究领域[WOS]: Life Sciences & Biomedicine - Other Topics ;  Computer Science
英文摘要: A quantitative model that incorporates information on both environmental temperatures (T) and molecular structures, for logarithm of octanol-air partition coefficient to base 10 (log K-OA) of polychlorinated biphenyls (PCBs) was developed. Partial least squares (PLS) analysis together with 16 theoretical molecular structural descriptors was used to develop the Quantitative relationships between structures, environmental temperatures and properties (QRSETP) model. The cross-validated Q(cum)(2) value for the optimal QRSETP model is 0.976, indicating a good predictive ability for log K-OA of PCBs at different environmental temperatures. T, E-LUMO (the energy of the lowest unoccupied molecular orbital), molecular size or average molecular polarizability (alpha), and the net atomic charges on chlorine, hydrogen and carbon atoms of PCB molecules, are major factors governing log K-OA. The lower the E-LUMO, the greater the intermolecular interactions between octanol and PCB molecules, and thus the greater the log K-OA values. Because of intermolecular dispersive forces, the more chlorine atoms in PCB molecules, the greater the molecular size or alpha, the greater the log K-OA. The largest negative net atomic charge on a carbon atom (q(C)(-)) and molecular size or average molecular polarizability (alpha) are major factors governing temperature dependence of log K-OA. PCB molecules with low q(C)(-) values and more chlorines (big size or alpha) tend to have strong temperature dependence, due to intermolecular electrostatic interactions and dispersive forces, respectively. (C) 2002 Elsevier Science Ltd. All rights reserved.
关键词[WOS]: SEMIVOLATILE ORGANIC-COMPOUNDS ;  PHYSICAL-CHEMICAL PROPERTIES ;  AROMATIC-HYDROCARBONS ;  SEMIEMPIRICAL METHODS ;  PCBS ;  OPTIMIZATION ;  DESCRIPTORS ;  PARAMETERS ;  PCDD/FS
语种: 英语
WOS记录号: WOS:000185633200024
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138245
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.GSF, Natl Res Ctr Environm & Hlth, Inst Ecol Chem, D-85764 Munich, Germany
3.Environm Canada, Meteorol Serv Canada, Downsview, ON M3H 5T4, Canada
4.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116011, Peoples R China
5.Tech Univ Munich, Lehrstuhl Okol Chem & Umweltanalyt, 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 polychlorinated biphenyls[J]. COMPUTATIONAL BIOLOGY AND CHEMISTRY,2003,27(3):405-421.
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