Abstract
COSMO-SAC model and its evolutions have been investigated for solubility prediction of six pharmaceutical ingedients (ibuprofen, paracetamol, benzoic acid, salicylic acid, 4-aminobenzoic acid, and anthracene) in 35 solvents. The aim is to check the relevancy of the last improvements of the COSMO-SAC method for solubility prediction. The performance of each COSMO-SAC version has been evaluated following different criteria: the mean quadratic error (mse), the predicted solubility order of magnitude, and the solubility temperature dependence. In addition, solubility predictions in mixed solvents have also been analyzed. The results obtained show that the model refinements are relevants for solid–liquid equilibrium predictions. Compared to the original model, the solubility prediction in polar solvents is more accurate, and the solubility temperature dependences are well-represented. Moreover, the refined models (especially the 2010 version) are also more able to predict the solubility maxima in mixed solvent...
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