In Silico Design of Deep Eutectic Solvents for Phytosterols Extraction from Vegetal Sources

Phytosterols (PTS) are a large family of compounds found in plants with various applications in nutrition, medicine and pharmacy. Their extraction from vegetal sources often involves expensive equipment, intense conditions or harmful chemicals like Volatile Organic Compounds (VOCs). Natural Deep Eutectic Solvents (NADES) are
made from an Hydrogen Bond Donor compound (HBD) and an acceptor (HBA), and possess a lower melting point than their components. They are a promising alternative as solvent for extraction: renewable, non volatile, non toxic, reusable and tunable to the process needs. In this work we propose a computational workflow for designing NADES for PTSextraction, using the Density Functional Theory (DFT) for molecular optimization and COSMORS methodology for thermodynamical calculations, such as the NADES properties and solubility for all PTS tested. VOCs are subjected to the same treatment for comparative purposes.