阴离子表面活性剂亲水亲油平衡值的QSPR研究

采用分子电性距离矢量（MEDV）表征65个阴离子表面活性剂的分子结构，运用多元线性回归技术，同时采用逐步回归结合统计检测对模型变量进行筛选，建立了阴离子表面活性剂的亲水亲油平衡值（HLB）与MEDV的定量结构．性质关系（QSPR）模型。采用内外双重验证的办法深入分析和检验所得模型稳定性，建模计算值、留一法交互校验预测值和外部样本预测值的复相关系数僻）分别为0．971、0．956和0．958。结果表明：所建QSPR模烈有良好的稳定性和预测能力。该研究结果为预测表面活性剂的亲水亲油平衡值提供了理论依据。

QSPR Study on Hydrophile-Lipophile Balance Values of Anionic Surfactants

The molecular electronegativity-distance vector （MEDV） was used to describe the chemical structure of 65 anionic surfactants, with the help of multiple linear regression （MLR） technique and the stepwise multiple regression （SMR） method to filter variables, A QSPR model between MEDV and hydrophile-tipophile balance （HLB） was established. The model was examined by both internal and external validation on its stability. The correlation coefficient of established model, leave-one-out （LOO） cross-validation （CV）, prediction values versus experimental ones of external samples were 0.971, 0.956 and 0.958, respectively, the results of which showed that the established QSPR models possess good stability and predictability. The results provided a theoretical basis for study of surfactant hydrophile-lipophile balance value.