Acta Phys. -Chim. Sin. ›› 2011, Vol. 27 ›› Issue (01): 71-77.doi: 10.3866/PKU.WHXB20101222

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

Design of Self-Emulsifying System Based on QSAR

TAO Wan-Jun, LI Chen-Wen, YIN Zong-Ning   

  1. Key Laboratory of Drug Targeting and Novel Drug Delivery Systems of Ministry of Education, West China School of Pharmacy, Sichuan University, Chengdu 610041, P. R. China
  • Received:2010-08-06 Revised:2010-10-14 Published:2010-12-31
  • Contact: YIN Zong-Ning E-mail:yzn@scu.edu.cn
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (30973659).

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.

Key words: Self-emulsifying system, Quantitative structure-activity relationship, Phase behavior, Size, Prediction

MSC2000: 

  • O641