【摘要】 基于卤代苯甲醚类化合物的定量结构与性质关系,对其中有正辛醇／水分配系数(lgKow)数据的 43个卤代苯甲醚进行了HF／6-31G*水平上的结构优化,并在优化结构的基础上进行了分子静电势及其导出参数的计算．选取其中的27个化合物作为训练集,应用多元线性回归方法对卤代苯甲醚的lgKow与分子结构参数进行了关联,其余16个化合物作为测试集．结果表明:分子静电势参数结合分子最低空轨道能级可以很好地表达卤代苯甲醚的lgKow与其分子结构间的定量关系,所建立的QSPR模型具有较强的稳健性和预测能力,同时也证明了分子静电势参数在卤代苯甲醚类化合物QSPR研究中的适用性．更多还原

【Abstract】 Halogenated methyl-phenyl ethers (anisoles) are ubiquitous organics in the environment. Geometrical optimization and electrostatic potential calculations have been performed for 43 anisoles at the HF/6-31G* level of theory. Linear relationships between n-octanol/water partition coefficient (lgKow) of 27 halogenated anisoles (train set) and theoretical descriptors of molecular structure have been established by multiple regression method. The other 16 congeners are used as testing set. The result shows that the parameters derived from electrostatic potential, together with quantum chemical descriptor (ELUMO) , can be well used to express the quantitative structure-property relationships of halogenated anisoles. The QSPR model has represented good stability and predictive ability. Meanwhile, it has been further proved that the descriptors derived from molecular electrostatic potential have general applicability in the QSPR studies.更多还原