卤代芳烃类化合物结构与醇/水分配系数关系
Relationship between structure and octanol/water partition coefficient of halogenated aromatic compounds
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摘要: 化合物结构参数化表征是构建化合物结构-性质关系模型的关键步骤之一，首先构建了一种新的结构描述符，将该结构描述符用于部分卤代芳烃化合物结构参数化表征，进而运用偏最小二乘（PLS）回归方法建立了卤代芳烃化合物结构-醇/水分配系数（-lgKow）的关系模型.模型的相关系数（R2）为0.993，标准偏差（SD）为0.091，表明模型具有良好的拟合能力.模型分别经"留一法"交叉检验、分组检验，结果表明模型稳定性好，预测能力强，可以用于卤代芳烃类化合物的醇/水分配系数（-lgKow）的预测，对于卤代芳烃类化合物的环境风险评价具有一定的参考价值.Abstract: Parametric characterization of compound structure is one of the key steps in constructing the structure-property relationship model of the compounds. Firstly, new structure descriptors were constructed. The structure descriptors were used to characterize the structure of some halogenated aromatic compounds. The partial least squares (PLS) regression method was used to establish a model for the structure-octanol/water partition coefficient (-lgKow) of halogenated aromatic compounds. The correlation coefficient (R2) of the model was 0.993, and the standard deviation (SD) was 0.091, indicating that the model had good fitting ability. The model was tested by the "Leave One Out" method and external samples. The results showed that the model has good stability and strong predictive ability. It could be used for the prediction of the octanol/water partition coefficient (-lgKow) of halogenated aromatic compounds. It had certain reference value for environmental risk assessment of halogenated aromatic hydrocarbon compounds.
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