From chemical platform molecules to new biosolvents: Design engineering as a substitution methodology

The substitution of conventional solvents, in line with regulation changes, requires the use of appropriate methodologies able to generate candidate molecules. Starting from the widely used trial and error approach, we developed two improved, time‐ and cost‐saving methodologies, involving the prediction of molecule properties and reverse design. Reverse design is an innovative methodology to design biosolvents through a virtual laboratory: stages of generation of molecular structures and properties prediction are integrated into a computer‐aided molecular design tool providing solutions that meet targeted specifications. These two substitution methodologies were applied in a case study aiming at replacing acetone and methyl ethyl ketone for the solubilization of epoxy resin prepolymers. The generation of performing biosolvents was carried out from furfural as a bio‐based platform molecule, thanks to the prediction of different relevant properties (physico‐chemical, safety, and environmental characteristics). The reverse design succeeded in ranking these solvent candidates according to their capacity to match the required specifications.