Abstract
Solvents come in many shapes and types. Looking for solvents for a specific application can be hard, and looking for green alternatives for currently used nonbenign solvents can be even harder. We describe a new methodology for solvent selection and substitution, by applying Artificial Intelligence (AI) software to cluster a database of solvents based on their physical properties. The solvents are processed by a neural network, the Self-organizing Map of Kohonen, which results in a 2D map of clusters. The resulting clusters are validated both chemically and statistically and are presented in user-friendly visualizations by the SUSSOL (Sustainable Solvents Selection and Substitution Software) software. The software helps the user in exploring the solvent space and in generating and evaluating a list of possible alternatives for a specific solvent. The alternatives are ranked based on their safety, health, and environment scores. Cases are discussed to demonstrate the possibilities of our approach and to show that it can help in the search for more sustainable and greener solvents. The SUSSOL software makes intuitive sense and in most case studies, the software confirms the findings in literature, thus providing a sound platform for selecting the most sustainable solvent candidate.
Highlights
Solvents are frequently used as diluents in chemical production processes and products like paint, cleaning agents, glue, and ink
The SUSSOL software makes intuitive sense and in most case studies, the software confirms the findings in literature, providing a sound platform for selecting the most sustainable solvent candidate
The implementation of the Self-organizing Map (SOM) algorithm in Java can be found in a GitHub repository [60] and the Multidimensional scaling scaling (MDS) algorithm used in SUSSOL is available at the website of the University of Konstanz [61]
Summary
Solvents are frequently used as diluents in chemical production processes and products like paint, cleaning agents, glue, and ink. The paints, cleaning, and pharmaceutical industries represent the main sectors with more than 60% of the total consumption of solvents [2]. The European regulation concerning the “Registration, Evaluation, Authorisation and Restriction of Chemicals (REACH)” was adopted to improve the protection of human health and the environment from the risks that can be posed by chemicals [5]. Solvents such as cyclohexane, benzene, toluene, chloroform and dichloromethane can be found in the REACH restriction list [6]. The candidate list for SVHC contains some solvents including nitrobenzene, o-toluidine, N-methylacetamide, N,N-dimethylformamide, furan, formamide, N,N-dimethylacetamide, N-methylpyrrolidone, 2-(m)ethoxyethanol, trichloroethylene, 1,2,3-trichloropropane, and 2,4-dinitrotoluene
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