Citation: TAO Wan-Jun, LI Chen-Wen, YIN Zong-Ning. Design of Self-Emulsifying System Based on QSAR[J]. Acta Physico-Chimica Sinica, ;2011, 27(01): 71-77. doi: 10.3866/PKU.WHXB20101222 shu

Design of Self-Emulsifying System Based on QSAR

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 Date: 6 August 2010
Available Online: 8 November 2010
Fund Project: 国家自然科学基金(30973659)资助项目 (30973659)

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.
- Self-emulsifying system,
- Quantitative structure-activity relationship,
- Phase behavior,
- Size,
- Prediction
1. [1]
  
  1. Lu, J. L.;Wang, J. C.; Zhao, S. X. Eur. J. Pharm. Biopharm., 2008, 69: 899
2. [2]
  2. ddeeris, C.; Coacci, J.; Mooter, G. Eur. J. Pharm. Biopharm., 2007, 66: 173
3. [3]
  3. Eman, A.; Albert, A.; Belmonte. Eur. J. Pharm. Sci., 2008, 35: 257
4. [4]
  4. Prabagar, B.; Beom, J. L.; Dong, H. Eur. J. Pharm. Biopharm., 2009, 72:539
5. [5]
  5. Walt, M.; Ping, G. Developing Solid Oral Dosage Forms, 2009: 443
6. [6]
  6. Gursoy, R. N.; Simon, B. Biomed. Pharmacother., 2004, 58: 173
7. [7]
  7. Prince, L. M. Microemulsions, theory and practice. New York: Academic Press, 1977
8. [8]
  8. Gershanik, T.; Benita, S. Eur. J. Pharm. Biopharm., 2000, 50: 179
9. [9]
  9. Shinoda, K.; Araki, M.; Sadaghiani, A. J. Phys. Chem., 1991, 95: 989
10. [10]
  10. Swenson, E. S.; Milisen,W. B.; Curatolo,W. Pharm. Res., 1994, 11: 1132
11. [11]
  11. Pasha, F. A.; Muddassar, M.; Cheolju, L.; Seung, J. C. Environ. Toxicol. Pharmacol., 2008, 26: 128
12. [12]
  12. Mohammad, G.; Matheus, P. F. Eur. J. Med. Chem., 2010, 45: 1352
13. [13]
  13. Pasha, F. A.; Muddassar, M.; Seung, J. C. ; Kaleem, A.; Yakub, B. Eur. J. Med. Chem., 2008, 43:2361
14. [14]
  14. Bertosa, B.; Aleksic, M.; Karminiski-Zamola, G.; Tomic, S. Int. J. Pharm., 2010, 394:106
15. [15]
  15. Markus, A. L. Drug Discov. Today, 2007, 12:1013
16. [16]
  16. Vladimir, P.; Maria, G. Drug Discov. Today, 2008, 13:952
17. [17]
  17. Taravat, G; Mohammad, B.; Siavoush, D. Int. J. Pharm., 2006, 319: 82
18. [18]
  18. Tia , L.; Moda, C. A.; Montanari; Adriano, D. Bioorg. Med. Chem., 2008, 16: 7944
19. [19]
  19. Taravat, G.; Arezoo, S.; Khosro, A. J. Pharm. Sci., 2007, 96: 3334
20. [20]
  20. Agatonovic, K. S.; Beresford, R. J. Pharm. Biomed. Anal., 2000, 22:717
21. [21]
  21. Ljiljana, D.; Svetlana, I.; Marija, P. Int. J. Pharm., 2008, 361:41
22. [22]
  22. Ma, L.; Li, X. F.; Gan, M. Y. Acta Phys. -Chim. Sin., 2010, 26: 541
23. [23]
  [马利, 黎小峰, 甘孟瑜. 物理化学学报, 2010, 26: 541]
24. [24]
  23. Li, J. C.; Qiu, X. Q.; Yang, D. J. Chin. J. Chem. Eng., 2010, 24: 1
25. [25]
  [李嘉诚, 邱学青, 杨东杰. 高校化学工程学报, 2010, 24:1]
26. [26]
  24. Yan, J. H.; Zhang, M.; Lian, H. Z. Chem. J. Chin. Univ., 2005, 26: 1006
27. [27]
  [阎景辉, 张鸣, 连洪州. 高等学校化学学报, 2005, 26: 1006]
28. [28]
  25. Frisch, M. J.; Trucks, G.W.; Schlegel, H. B.; et al. Gaussian 03. Revision C.02.Wallingford, CT: Gaussian Inc., 2004
29. [29]
  26. Zheng, Y. J.; ELI,W. Acta Phys. -Chim.Sin., 2008, 24: 2143
30. [30]
  [郑永军, 吾满江·艾力. 物理化学学报, 2008, 24: 2143]
31. [31]
  27. Ping, Z.; Ying, L.; Nianping, F. Int. J. Pharm., 2008, 355: 269
1. [1]
  Xue-Peng Zhang , Yuchi Long , Yushu Pan , Jiding Wang , Baoyu Bai , Rui Ding . 定量构效关系方法学习探索：以钴卟啉活化氧气为例. University Chemistry, 2025, 40(8): 345-359. doi: 10.12461/PKU.DXHX202410107
2. [2]
  Shunü Peng , Huamin Li , Zhaobin Chen , Yiru Wang . Simultaneous Application of Multiple Quantitative Analysis Methods in Gas Chromatography for the Determination of Active Ingredients in Traditional Chinese Medicine Preparations. University Chemistry, 2025, 40(10): 243-249. doi: 10.12461/PKU.DXHX202412043
3. [3]
  Haiyu Nie , Chenhui Zhang , Fengpei Du . Ideological and Political Design for the Preparation, Characterization and Particle Size Control Experiment of Nanoemulsion. University Chemistry, 2024, 39(2): 41-46. doi: 10.3866/PKU.DXHX202306055
4. [4]
  Yujia Luo , Yunpeng Qi , Huiping Xing , Yuhu Li . The Use of Viscosity Method for Predicting the Life Expectancy of Xuan Paper-based Heritage Objects. University Chemistry, 2024, 39(8): 290-294. doi: 10.3866/PKU.DXHX202401037
5. [5]
  Haiyu Zhu , Zhuoqun Wen , Wen Xiong , Xingzhan Wei , Zhi Wang . 二维半金属/硅异质结中肖特基势垒高度的准确高效预测. Acta Physico-Chimica Sinica, 2025, 41(7): 100078-0. doi: 10.1016/j.actphy.2025.100078
6. [6]
  Xinghai Li , Zhisen Wu , Lijing Zhang , Shengyang Tao . Machine Learning Enables the Prediction of Amide Bond Synthesis Based on Small Datasets. Acta Physico-Chimica Sinica, 2025, 41(2): 100010-0. doi: 10.3866/PKU.WHXB202309041
7. [7]
  Jian Cao , Chang Liu , Danling Wang , Haichao Li , Lina Xu , Hongping Xiao , Shaoqi Zhan , Xiao He , Guoyong Fang . Machine learning potentials for property predictions of two-dimensional group-Ⅲ nitrides. Acta Physico-Chimica Sinica, 2026, 42(4): 100224-0. doi: 10.1016/j.actphy.2025.100224
8. [8]
  Ying Zhang , Fang Ge , Zhimin Luo . AI-Driven Biochemical Teaching Research: Predicting the Functional Effects of Gene Mutations. University Chemistry, 2025, 40(3): 277-284. doi: 10.12461/PKU.DXHX202412104
9. [9]
  Xiaodong Chen , Yumin Zhang . An Improved Simulated Annealing Algorithm for Predicting the Molecular Formulas of Organic Compounds. University Chemistry, 2025, 40(9): 19-24. doi: 10.12461/PKU.DXHX202408095
10. [10]
  Heng Zhang , Ying Ma , Shiling Yuan . Machine Learning-based Prediction of Antifouling Performance in Polymer Materials: An Integrated Molecular Simulation Experiment. University Chemistry, 2026, 41(1): 346-353. doi: 10.12461/PKU.DXHX202506015
11. [11]
  Gaoyan Chen , Chaoyue Wang , Juanjuan Gao , Junke Wang , Yingxiao Zong , Kin Shing Chan . Heart to Heart: Exploring Cardiac CT. University Chemistry, 2024, 39(9): 146-150. doi: 10.12461/PKU.DXHX202402011
12. [12]
  Zizheng LU , Wanyi SU , Qin SHI , Honghui PAN , Chuanqi ZHAO , Chengfeng HUANG , Jinguo PENG . Surface state behavior of W doped BiVO₄ photoanode for ciprofloxacin degradation. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 591-600. doi: 10.11862/CJIC.20230225
13. [13]
  Fang Niu , Rong Li , Qiaolan Zhang . Analysis of Gas-Solid Adsorption Behavior in Resistive Gas Sensing Process. University Chemistry, 2024, 39(8): 142-148. doi: 10.3866/PKU.DXHX202311102
14. [14]
  Xiaojing Tian , Zhichun Huang , Qingsong Zhang , Xu Wang , Ning Yang , Nanping Deng . PNIPAm Thermo-Responsive Nanofibers Mats: Morphological Stability and Response Behavior under Cross-Linking. Acta Physico-Chimica Sinica, 2024, 40(4): 2304037-0. doi: 10.3866/PKU.WHXB202304037
15. [15]
  Xuyu WANG , Xinran XIE , Dengke CAO . Photoreaction characteristics and luminescence modulation in phosphine-anthracene-based Au(Ⅰ) and Ir(Ⅲ) complexes. Chinese Journal of Inorganic Chemistry, 2025, 41(8): 1513-1522. doi: 10.11862/CJIC.20250113
16. [16]
  Xiaowu Zhang , Pai Liu , Qishen Huang , Shufeng Pang , Zhiming Gao , Yunhong Zhang . Acid-Base Dissociation Equilibrium in Multiphase System: Effect of Gas. University Chemistry, 2024, 39(4): 387-394. doi: 10.3866/PKU.DXHX202310021
17. [17]
  Vanita Vanita , Roland Schoch , Pascal Puphal , Hasan Yilmaz , Matthias Bauer , Oliver Clemens . Structural and electrochemical behaviour of bilayer manganite LaSr₂Mn₂O_6.96 cathode for all-solid-state fluoride ion batteries. Acta Physico-Chimica Sinica, 2026, 42(3): 100181-0. doi: 10.1016/j.actphy.2025.100181
18. [18]
  Yanhui Zhong , Ran Wang , Zian Lin . Analysis of Halogenated Quinone Compounds in Environmental Water by Dispersive Solid-Phase Extraction with Liquid Chromatography-Triple Quadrupole Mass Spectrometry. University Chemistry, 2024, 39(11): 296-303. doi: 10.12461/PKU.DXHX202402017
19. [19]
  Yuanqingshan Yuan , Rui Li , Weiguang Zhao . The Science behind Milky White Lamb Soup: Exploring Colloidal Chemistry in Traditional Cooking. University Chemistry, 2026, 41(2): 314-322. doi: 10.12461/PKU.DXHX202503017
20. [20]
  Haofan Niu , Yuhan Wu , Xinran Li , Longmei Li , Dong Wang , Yongce Zhang , Fengyu Liu , Wei Bai . 自驱动固体酸催化乙酸苄酯的合成. University Chemistry, 2026, 41(1): 1-8. doi: 10.12461/PKU.DXHX202505049

Get Citation

PDF

XML

Metrics

PDF Downloads(1078)
Abstract views(2835)
HTML views(92)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142