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

  • Bergez-Lacoste M
  • Thiebaud-Roux S
  • De Caro P
 et al. 
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The substitution of conventional solvents, in line with regulation changes, requires the use of appropriate methodologies able to generate candidate mols. Starting from the widely used trial and error approach, we developed two improved, time- and cost-saving methodologies, involving the prediction of mol. properties and reverse design. Reverse design is an innovative methodol. to design biosolvents through a virtual lab.: stages of generation of mol. structures and properties prediction are integrated into a computer-aided mol. design tool providing solns. that meet targeted specifications. These two substitution methodologies were applied in a case study aiming at replacing acetone and Me Et ketone for the solubilization of epoxy resin prepolymers. The generation of performing biosolvents was carried out from furfural as a bio-based platform mol., thanks to the prediction of different relevant properties (physico-chem., safety, and environmental characteristics). The reverse design succeeded in ranking these solvent candidates according to their capacity to match the required specifications. [on SciFinder(R)]

Author-supplied keywords

  • Biosolvents
  • Furfural
  • Reverse design
  • Substitution methodologies

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