Solubility of drug-like molecules in pure, mixed and supercritical solvent systems with the CPA EoS
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abstract
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.
