Solubility of drug-like molecules in pure, mixed and supercritical solvent systems with the CPA EoS Conference Paper uri icon


  • Most of the active pharmaceutical ingredients (API) are purified by crystallization being solubility a key property, and it also affects their efficacy, release, transport and absorption in the organism [1]. Although of extreme importance, data involving druglike molecules are still scarce. In recent years, efforts have been made towards the development of predictive tools to calculate phase behaviour of the API’s. Thermodynamic models are important tools, and namely activity coefficient based models have been applied for that purpose. Still, these frequently cannot describe with the desired accuracy broad temperature and pressure ranges, various solvent compositions or multifunctional molecules. Despite the success of the cubic-plus-association (CPA) equation of state (EoS), only very recently it was applied to model the phase equilibria of drug-like molecules, explicitly accounting for the number and nature of associating sites [2-3]. In this work, the quality of the solubility estimates.

publication date

  • January 1, 2011