【摘要】 采用ChemOffice 8.0中的MOPAC-AM 1量子化学方法计算149种脂肪族化合物的6种量子化学参数,取142个化合物作为样本集,用多元逐步回归分析法建立定量结构相关(QSPR)模型。模型能预测好脂肪族化合物的正辛醇/水分配系数(logP)。logP平均误差为0.176个对数单位,模型的稳健性检验结果表明,模型中自变量无相关关系,残差呈正态分布。预测7个样本以验证模型,表明该模型的预测能力较好。更多还原

【Abstract】 With the ChemOffice 8.0 software,6 quantum chemistry parameters for 149 aliphatic compounds were calculated.The quantitative structure-property relationship(QSPR)models of 142 aliphatic compounds were set up with stepwise regress.The models were used to predict the octanol-water partition coefficients(logP)effectively.The mean residuals of the estimated logP of the com- pounds were 0.176 log units.Robustness of models was tested by several methods.Results demonstrated that the independent variables in the models did not interrelated mutually.Residuals appeared normal distribution.The model has a good forecasting ability for other 7 aliphatic compounds.更多还原