The molecular mechanics and semi-empirical methods calculated at MM+and AMI levels were carried out to research the molecular structure parameters of polyglycerols and polyglycerol fatty acid esters. Based on stepwise multiple regession(SMR) , the obtained parameters were taken as theoretical descriptors to establish the quantitation structure-property relationship(QSPR) models for predicting HLB values of polyglycerol fatty acid esters. The predicted model included 4 parameters, named as the oxygen atom number contained in each unit mass members Xa, heat of formation ΔfHm, electronic energy Ee and hydration energy Eh. The correlation coefficient (R2 ) was 0.9553 and standard deviation( SD) was 0.73722, the appearance test R2 was 0.9678 and SD was 6. 34426, respectively,for the model. The results suggested that quantum chemistry methods had multiple advantages,including its simpleness and convienece to characterize the structures of polyglycerol fatty acid esters. The established quantum chemistry model possess good predictive ability and stability. To some extent, it can reflected the relations between the molecular structure and the performance of polyglycerol fatty acid esters.%采用量子化学MM+和AM1方法计算聚甘油和脂肪酸多聚甘油酯的分子结构参数,然后用逐步线性回归方法建立脂肪酸多聚甘油酯HLB值的定量结构性质(QSPR)模型,所得的预测模型中包含四个参数(单位质量分子所含氧原子数X.、生成热△fHm、电子能Ee和水合能Eh),预测值及外部检验的复相关系数(R2)和标准偏差(SD)分别为0.9553、0.73722和0.9678、6.34426.结果表明,量子化学方法计算简单,对脂肪酸多聚甘油酯结构的表征能力较强,所建QSPR模型具有能较好的预测能力和较强的稳健性,并在一定程度上阐明了脂肪酸多聚甘油酯分子结构与性能之间的关系.
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