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ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 2011,Vol.27>> Issue(01)>> 71-77     doi: 10.3866/PKU.WHXB20101222         中文摘要
THEORETICAL AND COMPUTATIONAL CHEMISTRY
Design of Self-Emulsifying System Based on QSAR
TAO Wan-Jun, LI Chen-Wen, YIN Zong-Ning
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
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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.



Keywords: Self-emulsifying system   Quantitative structure-activity relationship   Phase behavior   Size   Prediction  
Received: 2010-08-06 Accepted: 2010-10-14 Publication Date (Web): 2010-11-08
Corresponding Authors: YIN Zong-Ning Email: yzn@scu.edu.cn

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

Cite this article: TAO Wan-Jun, LI Chen-Wen, YIN Zong-Ning. Design of Self-Emulsifying System Based on QSAR[J]. Acta Phys. -Chim. Sin., 2011,27 (01): 71-77.    doi: 10.3866/PKU.WHXB20101222

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