NEW SOFTWARE FOR "GREEN CHEMISTRY"

13.05.14

French scientists developed new computer program of organic synthesis to simulate the environmental sound solutions on the basis of structural elements derived from renewable raw materials.

Development of pure environmental sound alternatives for solvents and chemical reagents made from oil becomes more actual stream of scientific research development of chemical industry all over the world. Concern of health, safety, economic and legal issues, along with the need to minimize the impact on the environment has led to the fact that there was increased an interest in developing new solvents, especially those which are derived from biomass. Despite the fact, that there were developed many computer programs which can help us in molecular modeling and planning of synthesis, nevertheless they didn't find usual application in synthesis of chemical products.

Computer software GRASS while modeling solvents is based on the principals of "green chemistry". (Image from Green Chem., 2013, DOI: 10.1039/c3gc41442f) Usually, during the planning of synthesis one should be based on profile chemical knowledge and an analysis of the literature. Computer software GRASS, which got its name from shortening "GeneratoR of Agro-based Sustainable Solvents" was developed by Jean-Marie Aubry from Lille University in the North France along with the associates, he challenges prevailing approach and perform the method which is based entirely on the principles of "green chemistry" for modeling the structure of the solvent in an industrial scale.

Biomass can be converted in new solvents using thousands of chemical transformations, but in the real process not all of these reactions are industrial important.  Program GRASS takes into account a lot of options, including price, terms, reagents, safety performance, nuclear economy, versatility, possibility of large amounts of use and frequency of use in the industry.

José l García is a specialist in green chemistry from the Spanish National Research Council (CSIC) at the University of Zaragoza, speaks with praise of the great work done by the team of Jean-Marie Aubry, to highlight the compact set of chemical transformations already familiar to existing industrial processes and at the same time keeping track of their environmental friendliness. José l García sais that modularity of the system allows to adjust its consistency check to improve and adjust. However, l Garcia also pays attention to the fact that the decision of researchers about the complete denial from halogenated solvents means that some interesting reagents and / or directions of the reaction can not be seen.

After successful testing of GRASS on the glycerol and itaconic acid basis and also determination of compounds to replace hazardous solvents such as dimethylformamide (DMF) or N-methyl-2-pyrrolidone (NMP), researchers plan to expand the use of computer software for appearing structural elements emerging from the biological raw.

In order to sort effectively all virtual structures generated by GRASS, researchers believe that the preliminary models should be improved to provide an accurate prediction of physical and chemical properties such as melting point. This will allow to proceed  an automatic sorting of structures to distinguish from them the most appropriate ones, depending on the target of application.

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