QSPR-based prediction of gas/particle partitioning of polychlorinated biphenyls in the atmosphere

详细信息	查看全文 | 推荐本文 |

• 作者：Binnian Wei ; Shaodong Xie ; Miao Yu ; Lei Wu
• 关键词：PCB ; Gas-particle partitioning ; Molecular descriptor ; PM3 ; Quantitative structure– ; property relationship
• 刊名：Chemosphere
• 出版年：2007
• 期刊代码：15_00456535
• 类别：env
• 出版时间：January 2007
• 卷：66
• 期：10
• 页码：1807-1820
• 文件大小：226 K

摘要

By reviewing the existing models for describing gas/particle partitioning of semi-volatile organic compounds in the atmosphere, it was assumed that gas/particle partition coefficient, expressed as K_p, may be predicted using molecular descriptors. Overall 14 molecular descriptors of each compound calculated using semi-empirical method parametric model 3 (PM3) were tested against log K_p of selected PCBs to determine the best ones governing partitioning. Eight descriptors molecular weight (M_w), molecular volume (M_v), total energy (TE), electronic energy (EE), squared atom electron densities on carbon, hydrogen and chlorine atoms in a given molecule and average molecular polarizability (α_m) were found to be highly correlated with log K_p compared to other molecular descriptors. Using Partial Least-Squares Regression method (PLS), two-, three- and four-descriptor QSPR models with high fitting characters were successfully developed and their robustness and predictive power were further validated by internal cross-validation and external test. Finally, the gas/particle partition coefficients of all 209 PCBs were predicted for the first time.