title: Solvent system selection in counter-current chromatography using conductor-like screening model for real solvents.
abstract: 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.
authors.affiliation: Separation Science and Technology, Friedrich-Alexander University Erlangen-Nuremberg, Egerlandstr. 3, 91058 Erlangen, Germany.
authors.forename: Elisabeth
authors.initials: E
authors.lastname: Hopmann
authors.forename: Wolfgang
authors.initials: W
authors.lastname: Arlt
authors.forename: Mirjana
authors.initials: M
authors.lastname: Minceva
mesh_terms: D000085:Acetates / Q000737:chemistry; D002849:Chromatography, Gas; D002851:Chromatography, High Pressure Liquid; D003377:Countercurrent Distribution / Q000379:methods*; D006536:Heptanes / Q000737:chemistry; D000432:Methanol / Q000737:chemistry; D008956:Models, Chemical; D012997:Solvents / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D000085:Acetates; D006536:Heptanes; D012997:Solvents; C007650:ethyl acetate; D000432:Methanol