Due to its ability to treat mixtures at variable temperatures and to compute accurate solvation energies based on first-principles, the fluid phase thermodynamics theory COSMO-RS has become very useful in chemical engineering and in wide areas of physical and medicinal chemistry. Only recently it could be shown that COSMO-RS[1] as implemented in the COSMOtherm software package  can be used for efficient screening of cocrystal forming compounds (coformers). The excess enthalpy Hex of an active pharmaceutical ingredients (API) - coformer mixture reflects the tendency of those two compounds to form a cocrystal. Other applications of this approach are solvent selection during drug processing and estimation of solubilities.  We will also demonstrate that in combination with our COSMObase library and the COSMOfrag software tool[2] efficient and accurate cocrystal and solubility screenings without a prior costly quantum chemical calculation can be performed on a large set of molecular data. Eventually some recent applications of COSMO-RS theory towards the description of crystal surface morphologies  will be presented (COSMOhkl).[1] A. Klamt, Wiley Interdisciplinary Reviews: Computational Molecular Science, 2011, 1  , 699.[2] M. Hornig and A. Klamt, J. Chem. Inf. Model., 2005, 45  , 1169.

New developments in prediction of solid-state solubility and cocrystallization

243rd National Meeting (2012)

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