Scientists in France have developed a computer-assisted organic synthesis program to design sustainable solvents from bio-based building blocks.
Finding clean, sustainable alternatives to petroleum-derived solvents and chemicals is a matter of increasing urgency in the chemical industry worldwide. Concerns over health, safety, economic and legal issues, together with a need to minimise the environmental impact of industrial processes have led to increased interest in developing new solvents, particularly those derived from biomass. While a number of computer-aided organic synthesis tools have been developed to aid molecular design and synthetic planning over the past few decades, they have not found widespread application in commodity chemical synthesis.
Traditional synthesis planning combines specialist chemical knowledge and careful literature analysis. GRASS, short for GeneratoR of Agro-based Sustainable Solvents, the software developed by Jean-Marie Aubry at the University of Lille Nord de France and co-workers, challenges this tradition and provides a wholly green chemistry-focussed approach to solvent design on an industrial scale.
Read the original journal article in Green Chemistry:
In silico design of bio-based commodity chemicals: application to itaconic acid based solvents
Laurianne Moity, Valérie Molinier, Adrien Benazzouz, René Barone, Philippe Marion and Jean-Marie Aubry
Green Chem., 2013, DOI: 10.1039/C3GC41442F, Paper