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

Bergez-Lacoste, Manon and Thiebaud-Roux, Sophie and Satgé-De Caro, Pascale and Fabre, Jean-François and Gerbaud, Vincent and Mouloungui, Zéphirin From chemical platform molecules to new biosolvents: Design engineering as a substitution methodology. (2014) Biofuels, bioproducts, biorefining, 8 (3). 438-451. ISSN 1932-1031

(Document in English)

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Official URL: https://doi.org/10.1002/bbb.1480


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 specifi cations. 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 ot 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 specifi cations.

Item Type:Article
Additional Information:Thanks to Wiley editor. The original publication is available at http://onlinelibrary.wiley.com
HAL Id:hal-01123513
Audience (journal):International peer-reviewed journal
Uncontrolled Keywords:
Institution:French research institutions > Centre National de la Recherche Scientifique - CNRS (FRANCE)
Université de Toulouse > Institut National Polytechnique de Toulouse - Toulouse INP (FRANCE)
French research institutions > Institut National de la Recherche Agronomique - INRA (FRANCE)
Université de Toulouse > Université Toulouse III - Paul Sabatier - UT3 (FRANCE)
Laboratory name:
Deposited On:08 Dec 2014 11:21

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