| Title: |
From chemical platform molecules to new biosolvents: Design engineering as a substitution methodology |
| Authors: |
Bergez Lacoste, Manon; Thiebaud-Roux, Sophie; de Caro, Pascale; Fabre, Jean-François; Gerbaud, Vincent; Mouloungui, Zephirin |
| Contributors: |
Chimie Agro-Industrielle (CAI); Institut National de la Recherche Agronomique (INRA)-Ecole nationale supérieure des ingénieurs en arts chimiques et technologiques (ENSIACET); Institut National Polytechnique (Toulouse) (Toulouse INP); Communauté d'universités et établissements de Toulouse (Comue de Toulouse)-Communauté d'universités et établissements de Toulouse (Comue de Toulouse)-Institut National Polytechnique (Toulouse) (Toulouse INP); Communauté d'universités et établissements de Toulouse (Comue de Toulouse)-Communauté d'universités et établissements de Toulouse (Comue de Toulouse); Laboratoire de Génie Chimique (LGC); Université Toulouse III - Paul Sabatier (UT3); Communauté d'universités et établissements de Toulouse (Comue de Toulouse)-Communauté d'universités et établissements de Toulouse (Comue de Toulouse)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP); Communauté d'universités et établissements de Toulouse (Comue de Toulouse); French ANR CP2D program ANR-CP2D2009-08 |
| Source: |
ISSN: 1932-104X ; Biofuels, Bioproducts & Biorefining ; https://hal.science/hal-01123513 ; Biofuels, Bioproducts & Biorefining, 2014, vol. 8 (n° 3), pp. 438-451. ⟨10.1002/bbb.1480⟩. |
| Publisher Information: |
CCSD; Wiley |
| Publication Year: |
2014 |
| Collection: |
Université Toulouse III - Paul Sabatier: HAL-UPS |
| Subject Terms: |
Furfural; Reverse design; Substitution methodologies; Biosolvents; [CHIM.GENI]Chemical Sciences/Chemical engineering; [SPI.GPROC]Engineering Sciences [physics]/Chemical and Process Engineering |
| Description: |
International audience ; 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. |
| Document Type: |
article in journal/newspaper |
| Language: |
English |
| Relation: |
PRODINRA: 270160; WOS: 000335661100022 |
| DOI: |
10.1002/bbb.1480 |
| Availability: |
https://hal.science/hal-01123513; https://hal.science/hal-01123513v1/document; https://hal.science/hal-01123513v1/file/bergez_12168.pdf; https://doi.org/10.1002/bbb.1480 |
| Rights: |
info:eu-repo/semantics/OpenAccess |
| Accession Number: |
edsbas.4AC16B03 |
| Database: |
BASE |