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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/5477
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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 Técnicas2025-09-29T09:55:38Zoai: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:34982025-09-29 09:55:38.825CONICET 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 |
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CONICET Digital (CONICET) |
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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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13.070432 |