Facultade de Fisioterapia

Pre-selection and assessment of green organic solvents by clustering chemometric tools

Authors: M. Tobiszewski, M. Nedyalkova, S. Madurga, Francisco Pena-Pereira, J. Namieśnik, V. Simeonov

Journal: Ecotoxicology and Environmental Safety, 147: 292-298, 01/2018

DOI: http://doi.org/10.1016/j.ecoenv.2017.08.057


Abstract

The study presents the result of the application of chemometric tools for selection of physicochemical parameters of solvents for predicting missing variables – bioconcentration factors, water-octanol and octanol-air partitioning constants. EPI Suite software was successfully applied to predict missing values for solvents commonly considered as “green”. Values for logBCF, logKOW and logKOA were modelled for 43 rather nonpolar solvents and 69 polar ones. Application of multivariate statistics was also proved to be useful in the assessment of the obtained modelling results. The presented approach can be one of the first steps and support tools in the assessment of chemicals in terms of their greenness.