Journal
ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY
Volume 147, Issue -, Pages 292-298Publisher
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.ecoenv.2017.08.057
Keywords
Green chemistry; Solvents; Chemometrics; Bioconcentration factor; Greenness assessment
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Funding
- European Union [692146]
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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, logK(OW) and logK(OA) 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.
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