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

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 miss...

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Detalles Bibliográficos
Autores: Tobiszewski, Marek, Nedyalkova, Miroslava, Madurga Díez, Sergio, Pena-Pereira, Francisco, Namieśnik, Jacek, Simeonov, Vasil
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2018
País:España
Institución:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Repositorio:Recercat. Dipósit de la Recerca de Catalunya
OAI Identifier:oai:recercat.cat:2445/143166
Acceso en línea:https://hdl.handle.net/2445/143166
Access Level:acceso abierto
Palabra clave:Química verda
Quimiometria
Dissolvents
Green chemistry
Chemometrics
Solvents
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spelling Pre-selection and assessment of green organic solvents by clustering chemometric toolsTobiszewski, MarekNedyalkova, MiroslavaMadurga Díez, SergioPena-Pereira, FranciscoNamieśnik, JacekSimeonov, VasilQuímica verdaQuimiometriaDissolventsGreen chemistryChemometricsSolventsThe 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.Elsevier2019202020182019info:eu-repo/semantics/articleinfo:eu-repo/semantics/acceptedVersion7 p.application/pdfhttps://hdl.handle.net/2445/143166Articles publicats en revistes (Ciència dels Materials i Química Física)reponame:Recercat. Dipósit de la Recerca de Catalunyainstname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)InglésVersió postprint del document publicat a: https://doi.org/10.1016/j.ecoenv.2017.08.057Ecotoxicology and Environmental Safety, 2018, vol. 147, p. 292-298https://doi.org/10.1016/j.ecoenv.2017.08.057info:eu-repo/grantAgreement/EC/H2020/692146cc-by-nc-nd (c) Elsevier, 2018http://creativecommons.org/licenses/by-nc-nd/3.0/esinfo:eu-repo/semantics/openAccessoai:recercat.cat:2445/1431662026-05-29T05:05:01Z
dc.title.none.fl_str_mv Pre-selection and assessment of green organic solvents by clustering chemometric tools
title Pre-selection and assessment of green organic solvents by clustering chemometric tools
spellingShingle Pre-selection and assessment of green organic solvents by clustering chemometric tools
Tobiszewski, Marek
Química verda
Quimiometria
Dissolvents
Green chemistry
Chemometrics
Solvents
title_short Pre-selection and assessment of green organic solvents by clustering chemometric tools
title_full Pre-selection and assessment of green organic solvents by clustering chemometric tools
title_fullStr Pre-selection and assessment of green organic solvents by clustering chemometric tools
title_full_unstemmed Pre-selection and assessment of green organic solvents by clustering chemometric tools
title_sort Pre-selection and assessment of green organic solvents by clustering chemometric tools
dc.creator.none.fl_str_mv Tobiszewski, Marek
Nedyalkova, Miroslava
Madurga Díez, Sergio
Pena-Pereira, Francisco
Namieśnik, Jacek
Simeonov, Vasil
author Tobiszewski, Marek
author_facet Tobiszewski, Marek
Nedyalkova, Miroslava
Madurga Díez, Sergio
Pena-Pereira, Francisco
Namieśnik, Jacek
Simeonov, Vasil
author_role author
author2 Nedyalkova, Miroslava
Madurga Díez, Sergio
Pena-Pereira, Francisco
Namieśnik, Jacek
Simeonov, Vasil
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv Química verda
Quimiometria
Dissolvents
Green chemistry
Chemometrics
Solvents
topic Química verda
Quimiometria
Dissolvents
Green chemistry
Chemometrics
Solvents
description 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.
publishDate 2018
dc.date.none.fl_str_mv 2018
2019
2019
2020
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/acceptedVersion
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv https://hdl.handle.net/2445/143166
url https://hdl.handle.net/2445/143166
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Versió postprint del document publicat a: https://doi.org/10.1016/j.ecoenv.2017.08.057
Ecotoxicology and Environmental Safety, 2018, vol. 147, p. 292-298
https://doi.org/10.1016/j.ecoenv.2017.08.057
info:eu-repo/grantAgreement/EC/H2020/692146
dc.rights.none.fl_str_mv cc-by-nc-nd (c) Elsevier, 2018
http://creativecommons.org/licenses/by-nc-nd/3.0/es
info:eu-repo/semantics/openAccess
rights_invalid_str_mv cc-by-nc-nd (c) Elsevier, 2018
http://creativecommons.org/licenses/by-nc-nd/3.0/es
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 7 p.
application/pdf
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
dc.source.none.fl_str_mv Articles publicats en revistes (Ciència dels Materials i Química Física)
reponame:Recercat. Dipósit de la Recerca de Catalunya
instname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
instname_str Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
reponame_str Recercat. Dipósit de la Recerca de Catalunya
collection Recercat. Dipósit de la Recerca de Catalunya
repository.name.fl_str_mv
repository.mail.fl_str_mv
_version_ 1869416720069820416
score 15,811543

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