| Summary: | In designing a novel green solvent for the extraction of delphinidin-3-sambubioside (Dp3-Sam), a major anthocyanin in Hibiscus sabdariffa, COSMO-RS can be utilized as a screening tool. The neoteric solvents that can be designed via COSMO-RS are the deep eutectic solvents (DESs). DESs are made up of hydrogen bond acceptors (HBA) and hydrogen bond donors (HBD) which when mixed will form homogenous liquids at room temperature with lower melting points than their parents' salts. DESs have been mostly employed in various extraction processes due to their selectivity that can help in enhancing the extraction capacities including in the extraction of bioactive compounds such as antioxidants and phenolic compounds. However, thousands of HBA and HBD can make up DESs. Thus, a screening tool such as COSMO-RS software is required to simplify the process of finding the best solvents based on the compounds of interests. Therefore, in this research, COSMO-RS was employed to screen the best DESs that can accommodate the extraction of Dp3-Sam. The parameterizations involved in the screening were definite triple zeta valence polarized (Def-TZVP) basis set for the atomic attributions and Becke-Perdew-86 (BP-86) method for the density functional theory (DFT) level. There were several criteria that were used in selecting the best solvent that can accommodate an efficient extraction. These included sigma profile, sigma potential, selectivity, capacity, and performance index that were calculated thermodynamically via COSMO-RS. Initially, a total of 18 DESs with three different ratios were shortlisted based on literature review to be screened in the COSMO-RS. Then, four best solvents with three different ratios were selected based on COSMO-RS results. Based on the screening results, the best solvents with various ratios that possessed the best performance index were choline chloride and betaine (ChCl: Be) at 75.67 PI, choline chloride and glycerol (ChCl: Gly) at 27.99 PI, choline chloride and triethylene glycol (ChCl: TEG) at 23.89 PI, and choline chloride and levulinic acid (ChCl: LevA) DESs at 18.14PI. © 2024 AIP Publishing LLC.
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