Research on Quantitative Structure-Property Relationships for n-Octanol/Water Partition Coefficients of Phthalic Acid Esters
邻苯二甲酸酯类化合物正辛醇-水分配系数的QSPR研究

Quantum chemical parameters based on the PM3 method were calculated for phthalic acid esters (PAEs). Using partial least squares (PLS) algorithm, a quantitative structure-property relationships (QSAR) model for the n-octanol/water partition coefficients (K(ow)) of PAEs was developed. The result indicates that the model has a good stability and predicting ability. It can be concluded from this study that the main factors affecting IgK(ow) of PAEs are total energy (TE), relative molecular weight (M(r)), average molecular polarizability (alpha) and standard heat of formation (deltaH(f)). The IgK(ow) values increase with increasing M(r) and a values. In contrast, increasing TE and deltaH(f) values leads to the decrease of IgK(ow).