Prediction of the Partitioning Coefficients with Cosmo-Rs
Michael Diedenhofen, COSMOlogic GmbH & Co. KG, Burscheider Str. 515, Leverkusen, Germany and Andreas Klamt, COSMOlogic GmbH&CoKG, Burscheider Str., Leverkusen, 51381, Germany.
Because of the increasing number of solvents that can be suitable for a certain extraction problem, theoretical methods that are able to give a fast prediction of the solubility of a substance in a solvent, are valuable tools for the preselection of a set of interesting candidates. Especially ionic liquids, which have attracted enormous attention during the last decade, represent a broad an fast growing field of new solvents. The COSMO-RS model, which is a quantum chemical based statistical thermodynamic procedure, has been used successfully for the prediction of solubilities and partitioning coefficients.1 Although the method was originally designed and parameterized for neutral compounds, it has been shown, that it is applicable to ionic liquid solutions as well. In this talk we will give an overview of the basic COSMO-RS theory and the applications on the field of extraction with “classical” solvents and ionic liquids.
1) F. Eckert, A. Klamt, AICHE Journal, Volume 48, Issue 2, 369-385.