Grouping solvents by statistical analysis of solvent property parameters: implication to polymorph screening.
The success rate of discovering new polymorphs by crystallization from solution may be increased if solvents with diverse properties are used during initial polymorph screening. In this study, eight solvent parameters, including hydrogen bond acceptor propensity, hydrogen bond donor propensity, polarity/dipolarity, dipole moment, dielectric constant, viscosity, surface tension and cohesive energy density (equal to square of solubility parameter), of 96 solvents were collected. Using the cluster statistical analysis of the parameters, these 96 solvents were separated into 15 solvent groups. Such solvent groups may provide guidelines for the judicious choice of solvents with diverse properties for polymorph screening.
Gu
Chong-Hui
CH
Biopharmaceutics R&D, Bristol-Myers Squibb Co., 1 Squibb Drive, PO 191, New Brunswick, NJ, USA. chonghui.g@bms.com
Li
Hua
H
Gandhi
Rajesh B
RB
Raghavan
Krishnaswamy
K
D002626:Chemistry, Pharmaceutical; D012997:Solvents / Q000737:chemistry* / Q000145:classification
D012997:Solvents