The aim of this investigation was to minimize the experimental effort for solvent system selection in counter-current chromatography. The separation mechanism in counter-current chromatography is based exclusively on the partitioning of the solute between the two liquid phases. Therefore, a quantum chemical method combined with statistical thermodynamics (conductor-like screening model for real solvents, COSMO-RS) was used for the prediction of the partition coefficient. A comparison of the experimental and predicted data for five model solutes systems demonstrated the potential of the use of COSMO-RS as a screening tool for the solvent system selection.
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