QSPR Studies on Refractive Indices of Structurally Heterogeneous Polymers

Autores
Duchowicz, Pablo Román; Fioressi, Silvina Ethel; Bacelo, Daniel Enrique; Saavedra Reyes, Laura Marcela; Toropova, Alla P.; Toropov, Andrey A.
Año de publicación
2015
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We developed a predictive Quantitative Structure–Property Relationship (QSPR) for the refractive indices of 234 structurally diverse polymers. The model involves a single molecular descriptor and a conformation-independent approach. The most appropriate polymer structure representation was investigated by considering 1–5 monomeric repeating units. The established equations were validated and tested through various well-known techniques, such as the use of an external test set of compounds, the Cross-Validation method, Y-Randomization and Applicability Domain, and finally a comparison was also performed to published results from the li terature. The developed QSPR could be useful for assisting the development of new polymeric materials.
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
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: Saavedra Reyes, Laura Marcela. Universidad Nacional de la Plata. Facultad de Ciencias Exactas; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Toropova, Alla P.. Irccs-Istituto Di Ricerche Farmacologiche Mario Negri; Italia
Fil: Toropov, Andrey A.. Irccs-Istituto Di Ricerche Farmacologiche Mario Negri; Italia
Materia
Qspr Theory
Polymer
Refractive Index
Graph Theory
Coral Software
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/5477
Acceder
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling QSPR Studies on Refractive Indices of Structurally Heterogeneous PolymersDuchowicz, Pablo RománFioressi, Silvina EthelBacelo, Daniel EnriqueSaavedra Reyes, Laura MarcelaToropova, Alla P.Toropov, Andrey A.Qspr TheoryPolymerRefractive IndexGraph TheoryCoral Softwarehttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1We developed a predictive Quantitative Structure–Property Relationship (QSPR) for the refractive indices of 234 structurally diverse polymers. The model involves a single molecular descriptor and a conformation-independent approach. The most appropriate polymer structure representation was investigated by considering 1–5 monomeric repeating units. The established equations were validated and tested through various well-known techniques, such as the use of an external test set of compounds, the Cross-Validation method, Y-Randomization and Applicability Domain, and finally a comparison was also performed to published results from the li terature. The developed QSPR could be useful for assisting the development of new polymeric materials.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; ArgentinaFil: 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: Saavedra Reyes, Laura Marcela. Universidad Nacional de la Plata. Facultad de Ciencias Exactas; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; ArgentinaFil: Toropova, Alla P.. Irccs-Istituto Di Ricerche Farmacologiche Mario Negri; ItaliaFil: Toropov, Andrey A.. Irccs-Istituto Di Ricerche Farmacologiche Mario Negri; ItaliaElsevier2015-02info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/5477Duchowicz, Pablo Román; Fioressi, Silvina Ethel; Bacelo, Daniel Enrique; Saavedra Reyes, Laura Marcela; Toropova, Alla P.; et al.; QSPR Studies on Refractive Indices of Structurally Heterogeneous Polymers; Elsevier; Chemometrics and Intelligent Laboratory Systems; 140; 2-2015; 86-910169-7439enginfo:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S016974391400241Xinfo:eu-repo/semantics/altIdentifier/doi/info:eu-repo/semantics/altIdentifier/doi/10.1016/j.chemolab.2014.11.008info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:24:45Zoai:ri.conicet.gov.ar:11336/5477instacron: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:34982025-10-22 11:24:45.673CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv QSPR Studies on Refractive Indices of Structurally Heterogeneous Polymers
title QSPR Studies on Refractive Indices of Structurally Heterogeneous Polymers
spellingShingle QSPR Studies on Refractive Indices of Structurally Heterogeneous Polymers
Duchowicz, Pablo Román
Qspr Theory
Polymer
Refractive Index
Graph Theory
Coral Software
title_short QSPR Studies on Refractive Indices of Structurally Heterogeneous Polymers
title_full QSPR Studies on Refractive Indices of Structurally Heterogeneous Polymers
title_fullStr QSPR Studies on Refractive Indices of Structurally Heterogeneous Polymers
title_full_unstemmed QSPR Studies on Refractive Indices of Structurally Heterogeneous Polymers
title_sort QSPR Studies on Refractive Indices of Structurally Heterogeneous Polymers
dc.creator.none.fl_str_mv Duchowicz, Pablo Román
Fioressi, Silvina Ethel
Bacelo, Daniel Enrique
Saavedra Reyes, Laura Marcela
Toropova, Alla P.
Toropov, Andrey A.
author Duchowicz, Pablo Román
author_facet Duchowicz, Pablo Román
Fioressi, Silvina Ethel
Bacelo, Daniel Enrique
Saavedra Reyes, Laura Marcela
Toropova, Alla P.
Toropov, Andrey A.
author_role author
author2 Fioressi, Silvina Ethel
Bacelo, Daniel Enrique
Saavedra Reyes, Laura Marcela
Toropova, Alla P.
Toropov, Andrey A.
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv Qspr Theory
Polymer
Refractive Index
Graph Theory
Coral Software
topic Qspr Theory
Polymer
Refractive Index
Graph Theory
Coral Software
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We developed a predictive Quantitative Structure–Property Relationship (QSPR) for the refractive indices of 234 structurally diverse polymers. The model involves a single molecular descriptor and a conformation-independent approach. The most appropriate polymer structure representation was investigated by considering 1–5 monomeric repeating units. The established equations were validated and tested through various well-known techniques, such as the use of an external test set of compounds, the Cross-Validation method, Y-Randomization and Applicability Domain, and finally a comparison was also performed to published results from the li terature. The developed QSPR could be useful for assisting the development of new polymeric materials.
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
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: Saavedra Reyes, Laura Marcela. Universidad Nacional de la Plata. Facultad de Ciencias Exactas; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Toropova, Alla P.. Irccs-Istituto Di Ricerche Farmacologiche Mario Negri; Italia
Fil: Toropov, Andrey A.. Irccs-Istituto Di Ricerche Farmacologiche Mario Negri; Italia
description We developed a predictive Quantitative Structure–Property Relationship (QSPR) for the refractive indices of 234 structurally diverse polymers. The model involves a single molecular descriptor and a conformation-independent approach. The most appropriate polymer structure representation was investigated by considering 1–5 monomeric repeating units. The established equations were validated and tested through various well-known techniques, such as the use of an external test set of compounds, the Cross-Validation method, Y-Randomization and Applicability Domain, and finally a comparison was also performed to published results from the li terature. The developed QSPR could be useful for assisting the development of new polymeric materials.
publishDate 2015
dc.date.none.fl_str_mv 2015-02
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/11336/5477
Duchowicz, Pablo Román; Fioressi, Silvina Ethel; Bacelo, Daniel Enrique; Saavedra Reyes, Laura Marcela; Toropova, Alla P.; et al.; QSPR Studies on Refractive Indices of Structurally Heterogeneous Polymers; Elsevier; Chemometrics and Intelligent Laboratory Systems; 140; 2-2015; 86-91
0169-7439
url http://hdl.handle.net/11336/5477
identifier_str_mv Duchowicz, Pablo Román; Fioressi, Silvina Ethel; Bacelo, Daniel Enrique; Saavedra Reyes, Laura Marcela; Toropova, Alla P.; et al.; QSPR Studies on Refractive Indices of Structurally Heterogeneous Polymers; Elsevier; Chemometrics and Intelligent Laboratory Systems; 140; 2-2015; 86-91
0169-7439
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S016974391400241X
info:eu-repo/semantics/altIdentifier/doi/
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.chemolab.2014.11.008
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
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
_version_ 1846781789660512256
score 12.8982525

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