Molecular Guide for Selecting Green Deep Eutectic Solvents with High Monosaccharide Solubility for Food Applications

Abstract

) as a measure of glucose and fructose solubility. Moreover, the toxicity analysis of the constituents is considered to ensure that selected constituents are safe to work with. Finally, the obtained viscosity predictions were used to select DESs that are not transport-limited. To provide more insights into which functional groups are responsible for more effective monosaccharide extraction, a structure-solubility analysis was carried out. Based on an analysis of 212 DES constituents, the top-performing hydrogen bond acceptors were found to be carnitine, betaine, and choline chloride, while the top-performing hydrogen bond donors were oxalic acid, ethanolamine, and citric acid. A research initiative was presented in this paper to develop robust computational frameworks for selecting optimal DESs for a given application to develop an effective DES design strategy that can aid in the development of novel processes using DESs.