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

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dc.contributor.authorTobiszewski, Marek
dc.contributor.authorNedyalkova, Miroslava
dc.contributor.authorMadurga Díez, Sergio
dc.contributor.authorPena-Pereira, Francisco
dc.contributor.authorNamieśnik, Jacek
dc.contributor.authorSimeonov, Vasil
dc.date.accessioned2019-10-25T10:29:52Z
dc.date.available2020-01-01T06:10:19Z
dc.date.issued2018-01-01
dc.date.updated2019-10-25T10:29:53Z
dc.description.abstractThe 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.
dc.format.extent7 p.
dc.format.mimetypeapplication/pdf
dc.identifier.idgrec682364
dc.identifier.issn0147-6513
dc.identifier.urihttps://hdl.handle.net/2445/143166
dc.language.isoeng
dc.publisherElsevier
dc.relation.isformatofVersió postprint del document publicat a: https://doi.org/10.1016/j.ecoenv.2017.08.057
dc.relation.ispartofEcotoxicology and Environmental Safety, 2018, vol. 147, p. 292-298
dc.relation.projectIDinfo:eu-repo/grantAgreement/EC/H2020/692146/EU//Materials Networking
dc.relation.urihttps://doi.org/10.1016/j.ecoenv.2017.08.057
dc.rightscc-by-nc-nd (c) Elsevier, 2018
dc.rights.accessRightsinfo:eu-repo/semantics/openAccess
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/es
dc.sourceArticles publicats en revistes (Ciència dels Materials i Química Física)
dc.subject.classificationQuímica verda
dc.subject.classificationQuimiometria
dc.subject.classificationDissolvents
dc.subject.otherGreen chemistry
dc.subject.otherChemometrics
dc.subject.otherSolvents
dc.titlePre-selection and assessment of green organic solvents by clustering chemometric tools
dc.typeinfo:eu-repo/semantics/article
dc.typeinfo:eu-repo/semantics/acceptedVersion

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