Prediction of Aqueous Solubility for 209 Polychlorinated Diphenyl Ethers from Molecular Structural Parameters by DFT Method  

作　　者：谢亚杰 柳红霞 王遵尧 朱丽丹 

机构地区：[1]School of Biological and Chemical Engineering, Jiaxing University

出　　处：《Chinese Journal of Structural Chemistry》2008年第4期481-490,共10页结构化学（英文）

基　　金：funded by the 973 National Basic Research Program of China (2003CB415002);China Postdoctoral Science Foundation (No. 2003033486)

摘　　要：Optimized calculations of 209 polychlorinated diphenyl ethers （PCDEs） and diphenyl ethers were carried out at the B3LYP/6-31G^＊ level with the Gaussian 98 program. Based on the theoretical linear solvation energy relationship （TLSER） model, the obtained structural parameters were taken as theoretical descriptors to establish the novel QSPR model for predicting aqueous solubility （-lgSw） of PCDEs. The model obtained in this work contains two variables： mean molecular polarizability （a） and the most positive partial charge on a hydrogen atom （qH^＋）, of which RE = 0.9606 and SD = 0.32. And the results of cross-validation test also show that the model exhibits optimum stability and better predictive power. Moreover, the predictive power of the new model is better than that of MCIs method.Optimized calculations of 209 polychlorinated diphenyl ethers （PCDEs） and diphenyl ethers were carried out at the B3LYP/6-31G^＊ level with the Gaussian 98 program. Based on the theoretical linear solvation energy relationship （TLSER） model, the obtained structural parameters were taken as theoretical descriptors to establish the novel QSPR model for predicting aqueous solubility （-lgSw） of PCDEs. The model obtained in this work contains two variables： mean molecular polarizability （a） and the most positive partial charge on a hydrogen atom （qH^＋）, of which RE = 0.9606 and SD = 0.32. And the results of cross-validation test also show that the model exhibits optimum stability and better predictive power. Moreover, the predictive power of the new model is better than that of MCIs method.

关 键 词：persistent organic pollutants （POPs） polychlorinated diphenyl ethers （PCDEs） aqueous solubility （-lgSw） quantitative structure-property relationship （QSPR） density functional theory （DFT） method 

分 类 号：O621.25[理学—有机化学]