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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(lgKow)、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(crossvalidationwithleave-oneoutofprocedure)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.
Based on the group substitution of non-hydrogen atoms, a structural parameter for characterization of the molecular structure of environment-toxic polychlorinated biphenyls (PCBs) was proposed. The multiple linear regression method was used to establish the lgKow, (LgSw) and its structural characterization parameters (QSPR). For the octanol water partition coefficient lgKow, the linear correlation coefficient of the model is above 0.99. For the water solubility (lgSw), the linearity of the model The correlation coefficient is above 0.95.In order to test the stability and predictive ability of the model, a crossvalidationwithleave-oneoutofprocedure and the ability of predicting the external samples are carried out. The results show that the proposed QSPR model has a good stability And strong predictive ability.