邻苯二甲酸酯类化合物正辛醇-水分配系数的QSPR研究

采用PM3算法计算邻苯二甲酸酯类化合物(PAEs)的量子化学参数,应用偏最小二乘(PLS)算法建立了PAEs的正辛醇-水分配系数(K_OW)的定量结构-性质相关(QSPR)模型.模型的结果表明,用量子化学参数建立的QSPR模型相关性显著,具有较好的稳健性和预测能力,因此,利用该模型可对其他PAEs分子的lgK_OW值进行初步预测.模型的结果表明,影响lgK_OW的主要量子化学参数是分子总能量TE、相对分子质量M_r、平均分子极化率α和分子生成热ΔH_f.lgK_OW随着M_r和α的增大而增大,随着TE和ΔH_f的增大而减小.

Research on Quantitative Structure-Property Relationships for n-Octanol/Water Partition Coefficients of Phthalic Acid Esters

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).