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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.
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Authors (6)
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Miroslava Nedyalkova
- University of Sofia Faculty of Chemistry and Pharmacy
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Sergio Madurga
- Barcelona University (UB) Materials Science and Physical Chemistry Department & Research Institute of Theoretical and Computational Chemistry (IQTCUB)
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Francisco Pena-Pereira
- University of Vigo nalytical and Food Chemistry Department, Faculty of Chemistry,
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Vasil Simeonov prof. dr hab. inż.
- University of Sofia Faculty of Chemistry and Pharmacy
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Details
- Category:
- Articles
- Type:
- artykuł w czasopiśmie wyróżnionym w JCR
- Published in:
-
ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY
no. 147,
pages 292 - 298,
ISSN: 0147-6513 - Language:
- English
- Publication year:
- 2018
- Bibliographic description:
- Tobiszewski M., Nedyalkova M., Madurga S., Pena-Pereira F., Namieśnik J., Simeonov, V.: Pre-selection and assessment of green organic solvents by clustering chemometric tools// ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY. -Vol. 147, (2018), s.292-298
- DOI:
- Digital Object Identifier (open in new tab) 10.1016/j.ecoenv.2017.08.057
- Verified by:
- Gdańsk University of Technology
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