Conformation-independent QSPR approach for the soil sorption coefficient of heterogeneous compounds

Autores
Aranda, José Francisco; Garro Martinez, Juan C.; Castro, Eduardo Alberto; Duchowicz, Pablo Román
Año de publicación
2016
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We predict the soil sorption coefficient for a heterogeneous set of 643 organic non-ionic compounds by means of Quantitative Structure-Property Relationships (QSPR). A conformation-independent representation of the chemical structure is established. The 17,538molecular descriptors derived with PaDEL and EPI Suite softwares are simultaneously analyzed through linear regressions obtained with the Replacement Method variable subset selection technique. The best predictive three-descriptors QSPR is developed on a reduced training set of 93 chemicals, having an acceptable predictive capability on 550 test set compounds. We also establish a model with a single optimal descriptor derived from CORAL freeware. The present approach compares fairly well with a previously reported one that uses Dragon descriptors.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
Materia
Química
Correlation and logic software
Estimation program interface suite software
Pharmaceutical data exploration laboratory software
Quantitative structure-property relationships
Replacement method
Soil sorption coefficient
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by/3.0/
Repositorio
SEDICI (UNLP)
Institución
Universidad Nacional de La Plata
OAI Identificador
oai:sedici.unlp.edu.ar:10915/86908
Acceder
id SEDICI_ae4615a7ca847dcc78a3678bddde9e73
oai_identifier_str oai:sedici.unlp.edu.ar:10915/86908
network_acronym_str SEDICI
repository_id_str 1329
network_name_str SEDICI (UNLP)
spelling Conformation-independent QSPR approach for the soil sorption coefficient of heterogeneous compoundsAranda, José FranciscoGarro Martinez, Juan C.Castro, Eduardo AlbertoDuchowicz, Pablo RománQuímicaCorrelation and logic softwareEstimation program interface suite softwarePharmaceutical data exploration laboratory softwareQuantitative structure-property relationshipsReplacement methodSoil sorption coefficientWe predict the soil sorption coefficient for a heterogeneous set of 643 organic non-ionic compounds by means of Quantitative Structure-Property Relationships (QSPR). A conformation-independent representation of the chemical structure is established. The 17,538molecular descriptors derived with PaDEL and EPI Suite softwares are simultaneously analyzed through linear regressions obtained with the Replacement Method variable subset selection technique. The best predictive three-descriptors QSPR is developed on a reduced training set of 93 chemicals, having an acceptable predictive capability on 550 test set compounds. We also establish a model with a single optimal descriptor derived from CORAL freeware. The present approach compares fairly well with a previously reported one that uses Dragon descriptors.Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas2016info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfhttp://sedici.unlp.edu.ar/handle/10915/86908enginfo:eu-repo/semantics/altIdentifier/issn/1661-6596info:eu-repo/semantics/altIdentifier/doi/10.3390/ijms17081247info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by/3.0/Creative Commons Attribution 3.0 Unported (CC BY 3.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-09-29T11:16:45Zoai:sedici.unlp.edu.ar:10915/86908Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-09-29 11:16:45.356SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv Conformation-independent QSPR approach for the soil sorption coefficient of heterogeneous compounds
title Conformation-independent QSPR approach for the soil sorption coefficient of heterogeneous compounds
spellingShingle Conformation-independent QSPR approach for the soil sorption coefficient of heterogeneous compounds
Aranda, José Francisco
Química
Correlation and logic software
Estimation program interface suite software
Pharmaceutical data exploration laboratory software
Quantitative structure-property relationships
Replacement method
Soil sorption coefficient
title_short Conformation-independent QSPR approach for the soil sorption coefficient of heterogeneous compounds
title_full Conformation-independent QSPR approach for the soil sorption coefficient of heterogeneous compounds
title_fullStr Conformation-independent QSPR approach for the soil sorption coefficient of heterogeneous compounds
title_full_unstemmed Conformation-independent QSPR approach for the soil sorption coefficient of heterogeneous compounds
title_sort Conformation-independent QSPR approach for the soil sorption coefficient of heterogeneous compounds
dc.creator.none.fl_str_mv Aranda, José Francisco
Garro Martinez, Juan C.
Castro, Eduardo Alberto
Duchowicz, Pablo Román
author Aranda, José Francisco
author_facet Aranda, José Francisco
Garro Martinez, Juan C.
Castro, Eduardo Alberto
Duchowicz, Pablo Román
author_role author
author2 Garro Martinez, Juan C.
Castro, Eduardo Alberto
Duchowicz, Pablo Román
author2_role author
author
author
dc.subject.none.fl_str_mv Química
Correlation and logic software
Estimation program interface suite software
Pharmaceutical data exploration laboratory software
Quantitative structure-property relationships
Replacement method
Soil sorption coefficient
topic Química
Correlation and logic software
Estimation program interface suite software
Pharmaceutical data exploration laboratory software
Quantitative structure-property relationships
Replacement method
Soil sorption coefficient
dc.description.none.fl_txt_mv We predict the soil sorption coefficient for a heterogeneous set of 643 organic non-ionic compounds by means of Quantitative Structure-Property Relationships (QSPR). A conformation-independent representation of the chemical structure is established. The 17,538molecular descriptors derived with PaDEL and EPI Suite softwares are simultaneously analyzed through linear regressions obtained with the Replacement Method variable subset selection technique. The best predictive three-descriptors QSPR is developed on a reduced training set of 93 chemicals, having an acceptable predictive capability on 550 test set compounds. We also establish a model with a single optimal descriptor derived from CORAL freeware. The present approach compares fairly well with a previously reported one that uses Dragon descriptors.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
description We predict the soil sorption coefficient for a heterogeneous set of 643 organic non-ionic compounds by means of Quantitative Structure-Property Relationships (QSPR). A conformation-independent representation of the chemical structure is established. The 17,538molecular descriptors derived with PaDEL and EPI Suite softwares are simultaneously analyzed through linear regressions obtained with the Replacement Method variable subset selection technique. The best predictive three-descriptors QSPR is developed on a reduced training set of 93 chemicals, having an acceptable predictive capability on 550 test set compounds. We also establish a model with a single optimal descriptor derived from CORAL freeware. The present approach compares fairly well with a previously reported one that uses Dragon descriptors.
publishDate 2016
dc.date.none.fl_str_mv 2016
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
Articulo
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://sedici.unlp.edu.ar/handle/10915/86908
url http://sedici.unlp.edu.ar/handle/10915/86908
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/issn/1661-6596
info:eu-repo/semantics/altIdentifier/doi/10.3390/ijms17081247
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by/3.0/
Creative Commons Attribution 3.0 Unported (CC BY 3.0)
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by/3.0/
Creative Commons Attribution 3.0 Unported (CC BY 3.0)
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv reponame:SEDICI (UNLP)
instname:Universidad Nacional de La Plata
instacron:UNLP
reponame_str SEDICI (UNLP)
collection SEDICI (UNLP)
instname_str Universidad Nacional de La Plata
instacron_str UNLP
institution UNLP
repository.name.fl_str_mv SEDICI (UNLP) - Universidad Nacional de La Plata
repository.mail.fl_str_mv alira@sedici.unlp.edu.ar
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score 13.070432

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