QSPR study on refractive indices of solvents commonly used in polymer chemistry using flexible molecular descriptors

Autores
Fioressi, Silvina Ethel; Bacelo, Daniel Enrique; Cui, W. P.; Saavedra Reyes, Laura Marcela; Duchowicz, Pablo Román
Año de publicación
2015
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A predictive Quantitative Structure-Property Relationship (QSPR) for the refractive indicesof 370 solvents commonly used in the processing and analysis of polymers is presented,using as chemical information descriptors the simplified molecular input line entry system(SMILES). The model employs a flexible molecular descriptor and a conformationindependentapproach. Various well-known techniques, such as the use of an external testset of compounds, the cross-validation method, and Y-randomization were used to test andvalidate the established equations. The predicted values were finally compared withpublished results from the literature. The simple model proposed correlates the refractiveindex values with good accuracy, and it is not dependent on 3D-molecular geometries.
Fil: Fioressi, Silvina Ethel. Universidad de Belgrano. Facultad de Cs.exactas y Naturales. Departamento de Quimica; Argentina
Fil: Bacelo, Daniel Enrique. Universidad de Belgrano. Facultad de Cs.exactas y Naturales. Departamento de Quimica; Argentina
Fil: Cui, W. P.. Quiannan Normal College Nationalities; China
Fil: Saavedra Reyes, Laura Marcela. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de la Plata; Argentina
Fil: Duchowicz, Pablo Román. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de la Plata; Argentina
Materia
Teoria Qspr
Descriptores Moleculares
Coral
Índice de Refracción
Graph Theory
Polymer
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/5080
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/5080
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling QSPR study on refractive indices of solvents commonly used in polymer chemistry using flexible molecular descriptorsFioressi, Silvina EthelBacelo, Daniel EnriqueCui, W. P.Saavedra Reyes, Laura MarcelaDuchowicz, Pablo RománTeoria QsprDescriptores MolecularesCoralÍndice de RefracciónGraph TheoryPolymerhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1A predictive Quantitative Structure-Property Relationship (QSPR) for the refractive indicesof 370 solvents commonly used in the processing and analysis of polymers is presented,using as chemical information descriptors the simplified molecular input line entry system(SMILES). The model employs a flexible molecular descriptor and a conformationindependentapproach. Various well-known techniques, such as the use of an external testset of compounds, the cross-validation method, and Y-randomization were used to test andvalidate the established equations. The predicted values were finally compared withpublished results from the literature. The simple model proposed correlates the refractiveindex values with good accuracy, and it is not dependent on 3D-molecular geometries.Fil: Fioressi, Silvina Ethel. Universidad de Belgrano. Facultad de Cs.exactas y Naturales. Departamento de Quimica; ArgentinaFil: Bacelo, Daniel Enrique. Universidad de Belgrano. Facultad de Cs.exactas y Naturales. Departamento de Quimica; ArgentinaFil: Cui, W. P.. Quiannan Normal College Nationalities; ChinaFil: Saavedra Reyes, Laura Marcela. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de la Plata; ArgentinaFil: Duchowicz, Pablo Román. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de la Plata; ArgentinaTaylor & Francis2015-03info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/5080Fioressi, Silvina Ethel; Bacelo, Daniel Enrique; Cui, W. P.; Saavedra Reyes, Laura Marcela; Duchowicz, Pablo Román; QSPR study on refractive indices of solvents commonly used in polymer chemistry using flexible molecular descriptors; Taylor & Francis; Sar And Qsar In Environmental Research; 26; 6; 3-2015; 499-5061062-936Xenginfo:eu-repo/semantics/altIdentifier/pmid/26223885info:eu-repo/semantics/altIdentifier/doi/info:eu-repo/semantics/altIdentifier/url/http://www.tandfonline.com/doi/abs/10.1080/1062936X.2015.1064472?journalCode=gsar20#.VwQ6dGNXtEIinfo:eu-repo/semantics/altIdentifier/doi/10.1080/1062936X.2015.1064472info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:14:27Zoai:ri.conicet.gov.ar:11336/5080instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-29 10:14:27.882CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv QSPR study on refractive indices of solvents commonly used in polymer chemistry using flexible molecular descriptors
title QSPR study on refractive indices of solvents commonly used in polymer chemistry using flexible molecular descriptors
spellingShingle QSPR study on refractive indices of solvents commonly used in polymer chemistry using flexible molecular descriptors
Fioressi, Silvina Ethel
Teoria Qspr
Descriptores Moleculares
Coral
Índice de Refracción
Graph Theory
Polymer
title_short QSPR study on refractive indices of solvents commonly used in polymer chemistry using flexible molecular descriptors
title_full QSPR study on refractive indices of solvents commonly used in polymer chemistry using flexible molecular descriptors
title_fullStr QSPR study on refractive indices of solvents commonly used in polymer chemistry using flexible molecular descriptors
title_full_unstemmed QSPR study on refractive indices of solvents commonly used in polymer chemistry using flexible molecular descriptors
title_sort QSPR study on refractive indices of solvents commonly used in polymer chemistry using flexible molecular descriptors
dc.creator.none.fl_str_mv Fioressi, Silvina Ethel
Bacelo, Daniel Enrique
Cui, W. P.
Saavedra Reyes, Laura Marcela
Duchowicz, Pablo Román
author Fioressi, Silvina Ethel
author_facet Fioressi, Silvina Ethel
Bacelo, Daniel Enrique
Cui, W. P.
Saavedra Reyes, Laura Marcela
Duchowicz, Pablo Román
author_role author
author2 Bacelo, Daniel Enrique
Cui, W. P.
Saavedra Reyes, Laura Marcela
Duchowicz, Pablo Román
author2_role author
author
author
author
dc.subject.none.fl_str_mv Teoria Qspr
Descriptores Moleculares
Coral
Índice de Refracción
Graph Theory
Polymer
topic Teoria Qspr
Descriptores Moleculares
Coral
Índice de Refracción
Graph Theory
Polymer
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv A predictive Quantitative Structure-Property Relationship (QSPR) for the refractive indicesof 370 solvents commonly used in the processing and analysis of polymers is presented,using as chemical information descriptors the simplified molecular input line entry system(SMILES). The model employs a flexible molecular descriptor and a conformationindependentapproach. Various well-known techniques, such as the use of an external testset of compounds, the cross-validation method, and Y-randomization were used to test andvalidate the established equations. The predicted values were finally compared withpublished results from the literature. The simple model proposed correlates the refractiveindex values with good accuracy, and it is not dependent on 3D-molecular geometries.
Fil: Fioressi, Silvina Ethel. Universidad de Belgrano. Facultad de Cs.exactas y Naturales. Departamento de Quimica; Argentina
Fil: Bacelo, Daniel Enrique. Universidad de Belgrano. Facultad de Cs.exactas y Naturales. Departamento de Quimica; Argentina
Fil: Cui, W. P.. Quiannan Normal College Nationalities; China
Fil: Saavedra Reyes, Laura Marcela. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de la Plata; Argentina
Fil: Duchowicz, Pablo Román. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de la Plata; Argentina
description A predictive Quantitative Structure-Property Relationship (QSPR) for the refractive indicesof 370 solvents commonly used in the processing and analysis of polymers is presented,using as chemical information descriptors the simplified molecular input line entry system(SMILES). The model employs a flexible molecular descriptor and a conformationindependentapproach. Various well-known techniques, such as the use of an external testset of compounds, the cross-validation method, and Y-randomization were used to test andvalidate the established equations. The predicted values were finally compared withpublished results from the literature. The simple model proposed correlates the refractiveindex values with good accuracy, and it is not dependent on 3D-molecular geometries.
publishDate 2015
dc.date.none.fl_str_mv 2015-03
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/5080
Fioressi, Silvina Ethel; Bacelo, Daniel Enrique; Cui, W. P.; Saavedra Reyes, Laura Marcela; Duchowicz, Pablo Román; QSPR study on refractive indices of solvents commonly used in polymer chemistry using flexible molecular descriptors; Taylor & Francis; Sar And Qsar In Environmental Research; 26; 6; 3-2015; 499-506
1062-936X
url http://hdl.handle.net/11336/5080
identifier_str_mv Fioressi, Silvina Ethel; Bacelo, Daniel Enrique; Cui, W. P.; Saavedra Reyes, Laura Marcela; Duchowicz, Pablo Román; QSPR study on refractive indices of solvents commonly used in polymer chemistry using flexible molecular descriptors; Taylor & Francis; Sar And Qsar In Environmental Research; 26; 6; 3-2015; 499-506
1062-936X
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/pmid/26223885
info:eu-repo/semantics/altIdentifier/doi/
info:eu-repo/semantics/altIdentifier/url/http://www.tandfonline.com/doi/abs/10.1080/1062936X.2015.1064472?journalCode=gsar20#.VwQ6dGNXtEI
info:eu-repo/semantics/altIdentifier/doi/10.1080/1062936X.2015.1064472
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Taylor & Francis
publisher.none.fl_str_mv Taylor & Francis
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.070432

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