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.
Authors
- dr hab. inż. Marek Tobiszewski link open in new tab ,
- Miroslava Nedyalkova,
- Sergio Madurga,
- Francisco Pena-Pereira,
- prof. dr hab. inż. Jacek Namieśnik link open in new tab ,
- prof. dr hab. inż. Vasil Simeonov
Additional information
- DOI
- Digital Object Identifier link open in new tab 10.1016/j.ecoenv.2017.08.057
- Category
- Publikacja w czasopiśmie
- Type
- artykuł w czasopiśmie wyróżnionym w JCR
- Language
- angielski
- Publication year
- 2018
