Computer-Aided Screening of Deep Eutectic Solvent Systems for the Associative Extraction of α-Tocopherol from Deodorizer Distillate

Abstract This work presents a computer-aided framework for the screening of deep eutectic solvent (DES) systems by using the α-tocopherol extraction from methylated oil deodorizer distillates (MODD) as an example of practical relevance. Taking advantage of the differences in the hydrogen bond donating abilities of α-tocopherol and methyllinoleate (model compounds in MODD), the DES screening task is to select suitable components that can achieve the associative extraction of α-tocopherol by in situ DES formation at high selectivity against methyllinoleate. The COSMO-RS model is employed in the DES screening for two purposes: (1) The solid-liquid equilibria between α-tocopherol and each candidate component are calculated to check the potential for DES formation and identify the existence of a proper liquid window. (2) The infinite dilution capacity and selectivity of different components for the α-tocopherol/methyllinoleate extraction are predicted to estimate their potential for the separation task. The components preselected by COSMORS evaluation are further examined regarding other physical as well as environmental, health, and safety (EHS) properties.