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采用量子化学MOPAC-AM1和单点能方法计算聚甘油脂肪酸酯的分子结构参数,然后用逐步线性回归方法建立聚甘油脂肪酸酯HLB值的定量结构性质(QSPR)模型,所得的预测模型中包含4个参数[单位质量分子所含氧原子数Xo、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,对聚甘油脂肪酸酯结构的表征能力较强,所建定量结构性质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聚甘油脂肪酸酯HLB值与其分子结构之间的关系。
The molecular structure parameters of polyglycerol fatty acid ester were calculated by using quantum chemistry MOPAC-AM1 and single-point energy method. The quantitative structure property (QSPR) model of polyglyceryl fatty acid ester HLB was established by stepwise linear regression. The obtained prediction model The results showed that the complex correlation coefficient (R2) and standard deviation (SD) between the predicted value and the external test were 0.9553 and 0.73722, respectively, including the number of oxygen atoms Xo, the generated heat fHm, the electron energy Ee and the hydrated energy Eh. And 0.9678, 6.34426. The results show that the quantum chemistry method is simple to calculate and has strong ability to characterize the structure of polyglycerol fatty acid ester. The quantitative structure property model has good predictive ability and robustness. To a certain extent, The relationship between HLB value of glycerol fatty acid ester and its molecular structure.