Toward Sustainable Biphasic Systems Using Deep Eutectic Solvents and Bio-Based Solvents for Centrifugal Partition Chromatography: An Experimental and Theoretical Study Using COSMO-RS

Trial and error remains the most common method to select the right solvent for the extraction or separation of natural products. This can lead to either a lengthy or a suboptimal selection of solvents. Modeling biphasic systems using thermodynamic models such as the conductor-like screening model for realistic solvents (COSMO-RS) was reported recently and has proven to be a valuable tool. The current work explores the capabilities and limitations of COSMO-RS in the context of separation processes. Following the well-known HEMWAT system commonly used in the countercurrent separation process, 16 different solvent compositions were calculated. Proof of concept was given by injecting several standards into a 50 mL column of centrifugal partition chromatography (CPC). Both solvent systems expressed stable hydrodynamic behavior in the column and a good separation potential. Finally, this study reports large-scale screening and design of over 200 sustainable biphasic solvent systems with experimental validation in CPC.