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。 Six kinds of quantum chemical parameters of 149 aliphatics were calculated by MOPAC-AM 1 quantum chemistry method in ChemOffice 8.0. 142 compounds were selected as sample sets, and quantitative structure-related (QSPR) models were established by multivariate stepwise regression analysis. The model predicts n-octanol / water partition coefficient (logP) for good aliphatic compounds. logP average error of 0.176 log units, the model robustness test results show that there is no correlation between the independent variables in the model, the residual was normal distribution. Seven samples were predicted to validate the model, indicating that the model has better predictive ability.