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Grouping solvents by statistical analysis of solvent property parameters: implication to polymorph screening
Chong-Hui Gu1, Hua Li, Rajesh B Gandhi
1Biopharmaceutics R&D, Bristol-Myers Squibb Co., 1 Squibb Drive, PO 191, New Brunswick, NJ, USA. chonghui.g@bms.com
International Journal of Pharmaceutics
|September 15, 2004
Summary
Selecting diverse solvents for polymorph screening enhances new crystal form discovery. This study categorizes 96 solvents into 15 groups based on eight properties, aiding judicious solvent selection for crystallization.
Area of Science:
- Crystallization Science
- Materials Science
- Chemical Engineering
Background:
- Polymorph discovery is crucial for material properties.
- Crystallization from solution is a common polymorph screening method.
- Solvent properties significantly influence crystallization outcomes.
Purpose of the Study:
- To increase the success rate of discovering new polymorphs.
- To provide guidelines for selecting diverse solvents in polymorph screening.
- To categorize a wide range of solvents based on key physicochemical properties.
Main Methods:
- Collected data on eight solvent parameters for 96 solvents.
- Parameters included hydrogen bonding, polarity, dielectric constant, viscosity, surface tension, and cohesive energy density.
- Applied cluster statistical analysis to group the solvents.
Main Results:
- Successfully separated 96 solvents into 15 distinct solvent groups.
- Each group represents a unique combination of solvent properties.
- Identified solvent diversity based on the analyzed parameters.
Conclusions:
- The developed solvent groups offer a rational approach to solvent selection for polymorph screening.
- Judicious choice of solvents with diverse properties can improve the efficiency of discovering new polymorphs.
- This classification aids researchers in optimizing crystallization experiments for novel solid forms.