物理化学学报2011，Vol.27Issue(1)：71-77,7.
基于定量构效关系设计自乳化系统
Design of Self-Emulsifying System Based on QSAR
摘要
Abstract
Quantitative structure-activity relationships (QSARs) were used to design self-emulsifying delivery system.Ab initio calculations were carried out at the HF/6-31G* level.The influences of component ratio, stereoscopic effect, hydrophobic interactions, and the electric effect on the microemulsion areas and the size of the self-emulsifying systems were investigated.The microemulsion areas and sizes were correlated to the generated descriptors and the ratio of the components using multiple linear regression analysis (MLR).Validation was carried out by a predictive-ability test.The ratio of surfactant to co-surfactant had the most impact on the phase behavior of the self-emulsifying systems.The size of the self-emulsifying system increased with an increase in the amount of oil and co-surfactant and decreased with an increase in the amount of surfactant.Interactions between the components had little influence on the properties of the systems.The models had significant predictive power except for the model of isopropyl myristate (IPM).QSARis a new method to investigate the preparation of self-emulsifying systems.关键词
自乳化系统/定量构效关系/相行为/粒径/预测分类
化学化工引用本文复制引用
陶婉君,李沉纹,尹宗宁..基于定量构效关系设计自乳化系统[J].物理化学学报,2011,27(1):71-77,7.基金项目
国家自然科学基金(30973659)资助项目 （30973659）
