Quantitative predictive models for octanol-air partition coefficients of polybrominated diphenyl ethers at different temperatures

被引：43

作者：

Chen, JW ^{[1
]}

Harner, T

Yang, P

Quan, X

Chen, S

Schramm, KW

Kettrup, A

机构：

[1] Dalian Univ Technol, Sch Environm Sci & Technol, Dalian 116024, Peoples R China

[2] GSF, Natl Res Ctr Environm & Hlth, Inst Ecol Chem, D-85764 Munich, Germany

[3] Environm Canada, Meterol Serv Canada, Toronto, ON M3H 5T4, Canada

[4] NE Normal Univ, Dept Environm Sci, Changchun 130024, Peoples R China

[5] Tech Univ Munich, Lab Okol Chem & Umweltanalyt, D-85350 Freising Weihenstephan, Germany

来源：

CHEMOSPHERE | 2003年 / 51卷 / 07期

关键词：

octanol-air partition coefficient; PBDE; temperature; PLS; theoretical molecular structural descriptors;

D O I：

10.1016/S0045-6535(03)00006-7

中图分类号：

X [环境科学、安全科学];

学科分类号：

08 ; 0830 ;

摘要：

Quantitative predictive models for octanol-air partition coefficients of polybrominated diphenyl ethers at different environmental temperatures (T) were developed. Partial least squares (PLS) regression was used for model development. A list of 18 theoretical molecular structural descriptors was screened by PLS analysis. The optimal model was selected from the one containing nine theoretical molecular descriptors and 1/T as predictor variables. The crossvalidated Q(cum)(2) value for the optimal model is 0.975, indicating a good predictive ability and stability of the model. Intermolecular dispersive interactions play a leading role in governing the magnitude of logK(OA). The lower the E-LUMO (the energy of the lowest unoccupied molecular orbital), the greater the intermolecular interactions between octanol and PCB molecules, and thus the greater the logK(OA) values. (C) 2003 Elsevier Science Ltd. All rights reserved.

引用

页码：577 / 584

页数：8

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