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

Autores
Aranda, José Francisco; Garro Martinez, Juan Ceferino; 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.
Fil: Aranda, José Francisco. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Garro Martinez, Juan Ceferino. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto Multidisciplinario de Investigaciones Biológicas de San Luis. Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto Multidisciplinario de Investigaciones Biológicas de San Luis; Argentina
Fil: Castro, Eduardo Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Duchowicz, Pablo Román. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Materia
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
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:11336/60566
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/60566
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Conformation-independent QSPR approach for the soil sorption coefficient of heterogeneous compoundsAranda, José FranciscoGarro Martinez, Juan CeferinoCastro, Eduardo AlbertoDuchowicz, Pablo RománCORRELATION AND LOGIC SOFTWAREESTIMATION PROGRAM INTERFACE SUITE SOFTWAREPHARMACEUTICAL DATA EXPLORATION LABORATORY SOFTWAREQUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIPSREPLACEMENT METHODSOIL SORPTION COEFFICIENThttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1We 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.Fil: Aranda, José Francisco. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; ArgentinaFil: Garro Martinez, Juan Ceferino. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto Multidisciplinario de Investigaciones Biológicas de San Luis. Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto Multidisciplinario de Investigaciones Biológicas de San Luis; ArgentinaFil: Castro, Eduardo Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; ArgentinaFil: Duchowicz, Pablo Román. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; ArgentinaMolecular Diversity Preservation International2016-08info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/60566Aranda, José Francisco; Garro Martinez, Juan Ceferino; Castro, Eduardo Alberto; Duchowicz, Pablo Román; Conformation-independent QSPR approach for the soil sorption coefficient of heterogeneous compounds; Molecular Diversity Preservation International; International Journal of Molecular Sciences; 17; 8; 8-2016; 1-91422-0067CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.3390/ijms17081247info:eu-repo/semantics/altIdentifier/url/http://www.mdpi.com/1422-0067/17/8/1247info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:54:44Zoai:ri.conicet.gov.ar:11336/60566instacron: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 11:54:44.698CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
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
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 Ceferino
Castro, Eduardo Alberto
Duchowicz, Pablo Román
author Aranda, José Francisco
author_facet Aranda, José Francisco
Garro Martinez, Juan Ceferino
Castro, Eduardo Alberto
Duchowicz, Pablo Román
author_role author
author2 Garro Martinez, Juan Ceferino
Castro, Eduardo Alberto
Duchowicz, Pablo Román
author2_role author
author
author
dc.subject.none.fl_str_mv CORRELATION AND LOGIC SOFTWARE
ESTIMATION PROGRAM INTERFACE SUITE SOFTWARE
PHARMACEUTICAL DATA EXPLORATION LABORATORY SOFTWARE
QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIPS
REPLACEMENT METHOD
SOIL SORPTION COEFFICIENT
topic CORRELATION AND LOGIC SOFTWARE
ESTIMATION PROGRAM INTERFACE SUITE SOFTWARE
PHARMACEUTICAL DATA EXPLORATION LABORATORY SOFTWARE
QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIPS
REPLACEMENT METHOD
SOIL SORPTION COEFFICIENT
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 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.
Fil: Aranda, José Francisco. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Garro Martinez, Juan Ceferino. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto Multidisciplinario de Investigaciones Biológicas de San Luis. Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto Multidisciplinario de Investigaciones Biológicas de San Luis; Argentina
Fil: Castro, Eduardo Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Duchowicz, Pablo Román. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
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 2016-08
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/11336/60566
Aranda, José Francisco; Garro Martinez, Juan Ceferino; Castro, Eduardo Alberto; Duchowicz, Pablo Román; Conformation-independent QSPR approach for the soil sorption coefficient of heterogeneous compounds; Molecular Diversity Preservation International; International Journal of Molecular Sciences; 17; 8; 8-2016; 1-9
1422-0067
CONICET Digital
CONICET
url http://hdl.handle.net/11336/60566
identifier_str_mv Aranda, José Francisco; Garro Martinez, Juan Ceferino; Castro, Eduardo Alberto; Duchowicz, Pablo Román; Conformation-independent QSPR approach for the soil sorption coefficient of heterogeneous compounds; Molecular Diversity Preservation International; International Journal of Molecular Sciences; 17; 8; 8-2016; 1-9
1422-0067
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.3390/ijms17081247
info:eu-repo/semantics/altIdentifier/url/http://www.mdpi.com/1422-0067/17/8/1247
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 Molecular Diversity Preservation International
publisher.none.fl_str_mv Molecular Diversity Preservation International
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_ 1846782246865862656
score 12.982451

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