Prediction of the Aqueous Solubilities of Polychlorinated Biphenyls

作     者：ShuShenLIU ShiHaiCUI LianShengWANG 

作者机构：StateKeyLaboratoryofPollutionControlandResourcesReuseSchooloftheEnvironmentNanjingUniversityNanjing210093 

出 版 物：《Chinese Chemical Letters》 (中国化学快报（英文版）)

年 卷 期：2004年第15卷第4期

页      面：467-470页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学] 

基　　金：国家自然科学基金(0236063) 

主　　题：Polychlorinated biphenyls (PCBs) aqueous solubility molecular electronegativity distance vector (MEDV). 

摘      要：Using the molecular electronegativity distance vector descriptors derived directly from the molecular topological structures, the aqueous solubilities of polychlorinated biphenyls (PCBs) were predicted. A three-variable regression equation with correlation coefficient of 0.9739 and the root mean square errors of 0.26 was developed. The descriptors included in the equation represent three interactions between three pairs of atomic types, i.e., atom -C= and C=, -C= and -Cl, and -Cl and -Cl. It has been proved that the aqueous solubilities of 137 PCB congeners can be accurately predicted as long as there are more than 65 calibration compounds.