Modeling drug molecule solubility to identity optimal solvent systems for crystallization

Organic Process Research and Development

Volumn 12, Issue 2, 2008, Pages 249-256

  Kokitkar, Prashant B ^a   Plocharczyk, Ed ^a   Chen, Chau Chyun ^b  

^a ELI LILLY AND COMPANY   (United States)

^b ASPEN TECHNOLOGY INC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 53349123704     PISSN: 10836160     EISSN: 1520586X     Source Type: Journal    
DOI: 10.1021/op700130z     Document Type: Article

References (7)

1. Chen, C.-C.; Song, Y. Solubility Modeling with Nonrandom Two-Liquid Segment Activity Coefficient Model. Ind. Eng. Chem. Res. 2004, 43, 8354-8362.
2. Tung, H.-H.; Variankaval, N.; Tabora, J.; Bakken, D.; Chen, C.-C. Prediction of Pharmaceuticals Solubility via NRTL-SAC and COSMO- SAC. J. Pharm. Sci. 2000, September 4. Published online.
3. Crafts, P. A. The Role of Solubility Modelling and Crystallization in the Design of Active Pharmaceutical Ingredients. In Chemical Product Design: Toward a Perspective through Case Studies; Ng, K. M., Gani, R.. Dam-Johansen. K.. Eds.; Elsevier: Dordrecht, The Netherlands, 2007; Chapter 2.
4. Chen. C.-C.; Song, Y. Extension of Nonrandom Two-Liquid Segment Activity Coefficient Model for Electrolytes. Ind. Eng. Chem. Res. 2005, 44, 8909-8921.
5. Eckert, F.; Klamt, A. A Fast Solvent Screening via Quantum Chemistry: COSMO-RS Approach. AIChE J. 2002, 48, 369-385.
6. Lin, S.-T.; Sandier, S. I. A Priori Phase Equilibrium Prediction from a Segment Contribution Solvation Model. Ind. Eng. Chem. Res. 2002, 41, 899-913.
7. Chen, C.-C.; Crafts, P. A. Correlation and Prediction of Drug Molecule Solubility in Mixed Solvent Systems with the Nonrandom Two-Liquid Segment Activity Coefficient (NRTL-SAC) Model. Ind. Eng. Chem. Res. 2006, 45, 4816-4824.