A solvent selection guide based on chemometrics and multicriteria decision analysis

• Published in: Green chemistry : an international journal and green chemistry resource : GC Vol. 17; no. 1; pp. 4773 - 4785
• Main Authors: Tobiszewski, Marek, Tsakovski, Stefan, Simeonov, Vasil, Namie nik, Jacek, Pena-Pereira, Francisco
• Format: Journal Article
• Language: English
• Published: 01.01.2015
• Subjects: Assessments; Chemists; chemometrics; Clusters; Confidence; Confidence intervals; Criteria; green chemistry; multi-criteria decision making; physicochemical properties; Ranking; Solvents; toxicology
• ISSN: 1463-9262; 1463-9270; 1463-9270
• DOI: 10.1039/c5gc01615k

The selection of suitable solvents is a crucially important subject in a wide range of chemical processes. This study presents a solvent selection guide where 151 solvents were assessed, including a significant number of recently reported bio-based solvents. The assessment procedure involves grouping of solvents according to their physicochemical parameters and ranking within clusters according to their toxicological and hazard parameters. Grouping of solvents resulted in the formation of three clusters - nonpolar and volatile (35 solvents), nonpolar and sparingly volatile (35 solvents) and polar ones (81 solvents). The comparison of toxicological and hazard related data indicated that solvents from the third cluster should be preferentially chosen. Within each group, a solvent ranking was performed by means of the TOPSIS procedure based on 15 different criteria. Because of the lack of certain data (especially toxicological), different ranking confidence levels were introduced. The highest confidence rankings were performed only for some solvents but with all the considered criteria. Low confidence rankings were created for all solvents but were based on certain criteria only. The results of our solvent selection guide (SSG) are generally in agreement with the results of others but allow for finer ranking of solvents. The assessment procedure is easy to adapt to individual chemists' needs and allows including new solvents to the ranking. A chemometric and multicriteria decision analysis-based solvent selection guide gives a more holistic view of solvents' environmental impact.