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Title: Pre-selection and assessment of green organic solvents by clustering chemometric tools
Author: Tobiszewski, Marek
Nedyalkova, Miroslava
Madurga Díez, Sergio
Pena-Pereira, Francisco
Namieśnik, Jacek
Simeonov, Vasil
Keywords: Química verda
Green chemistry
Issue Date: 1-Jan-2018
Publisher: Elsevier
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.
Note: Versió postprint del document publicat a:
It is part of: Ecotoxicology and Environmental Safety, 2018, vol. 147, p. 292-298
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ISSN: 0147-6513
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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