多氯联苯（PCBs）结构表征及定量构效关系研究

以基团替代非氢原子为基准,提出了一种表征环境有毒物多氯联苯分子结构的结构参数.借助多元线性回归方法,分别建立了多氯联苯辛醇-水分配系数(1gKow)、水溶解度(-lgSw)与其结构表征参数间的定量结构-性质关系(QSPR)模型.对于辛醇-水分配系数lgKow,模型的线性相关系数在0.99以上;对于水溶解度(-lgSw),模型的线性相关系数在0.95以上.为检验模型的稳定性和预测能力,进行了留一法交互校验(cross validation with leave-one out of procedure)以及对外部样本的预测能力,结果表明:所建的QSPR模型有较好的稳定性和较强的预测能力.

Study on Structural Characteristics and QSPR of Polychlorinated Biphenyls Isomers (PCBs)

On the basis of the replacement of non-hydrogen atom with radicals, this paper puts forward a new structural parameter, which is used to characterize the structures of polychlorinated biphenyls isomers. With the help of multi-linear regression method, it establishes two QSPR models: relationship between the structural parameters and the partition coefficient (-lgKow) of the polychlorinated biphenyls isomers with high correlation coefficient over 0.99, and relationship between the structural parameters and the solubility (-lgSw) of the polychlorinated biphenyls isomers with high correlation coefficient over 0.95. In order to calibrate the stability and predictability of the QSPR models, the cross validation with leave-one out of procedure and the predictability for outer samples are carried out, the result of which shows that the established QSPR models possess good stability and predictability.