Conformation-independent quantitative structure-property relationships study on water solubility of pesticides

Autores
Fioressi, Silvina Ethel; Bacelo, Daniel Enrique; Rojas, Cristian; Aranda, José Francisco; Duchowicz, Pablo Román
Año de publicación
2019
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Water solubility is a key physicochemical parameter in pesticide control and regulation, although sometimes its experimental determination is not an easy task. In this study, we present Quantitative Structure-Property Relationships (QSPRs) for predicting the water solubility at 20 °C of 1211 approved heterogeneous pesticide compounds, collected from the online Pesticides Properties Data Base (PPDB). Validated and generally applicable Multivariable Linear Regression (MLR) models were established, including molecular descriptors carrying constitutional and topological aspects of the analyzed compounds. The most representative descriptors were selected from the exploration of a large number of about 18,000 structural variables. A hybrid approach that involves a molecular descriptor, a fingerprint, and a flexible descriptor showed the best predictive performance.
Fil: Fioressi, Silvina Ethel. Universidad de Belgrano. Facultad de Ciencias Exactas y Naturales; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Bacelo, Daniel Enrique. Universidad de Belgrano. Facultad de Ciencias Exactas y Naturales; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Rojas, Cristian. Universidad del Azuay.; Ecuador
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: 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
CORAL SOFTWARE
MOLECULAR DESCRIPTORS
PESTICIDES
QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIPS
WATER SOLUBILITY
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:11336/118990
Acceder
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network_acronym_str CONICETDig
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network_name_str CONICET Digital (CONICET)
spelling Conformation-independent quantitative structure-property relationships study on water solubility of pesticidesFioressi, Silvina EthelBacelo, Daniel EnriqueRojas, CristianAranda, José FranciscoDuchowicz, Pablo RománCORAL SOFTWAREMOLECULAR DESCRIPTORSPESTICIDESQUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIPSWATER SOLUBILITYhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Water solubility is a key physicochemical parameter in pesticide control and regulation, although sometimes its experimental determination is not an easy task. In this study, we present Quantitative Structure-Property Relationships (QSPRs) for predicting the water solubility at 20 °C of 1211 approved heterogeneous pesticide compounds, collected from the online Pesticides Properties Data Base (PPDB). Validated and generally applicable Multivariable Linear Regression (MLR) models were established, including molecular descriptors carrying constitutional and topological aspects of the analyzed compounds. The most representative descriptors were selected from the exploration of a large number of about 18,000 structural variables. A hybrid approach that involves a molecular descriptor, a fingerprint, and a flexible descriptor showed the best predictive performance.Fil: Fioressi, Silvina Ethel. Universidad de Belgrano. Facultad de Ciencias Exactas y Naturales; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Bacelo, Daniel Enrique. Universidad de Belgrano. Facultad de Ciencias Exactas y Naturales; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Rojas, Cristian. Universidad del Azuay.; EcuadorFil: 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: 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; ArgentinaAcademic Press Inc Elsevier Science2019-04info: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/11336/118990Fioressi, Silvina Ethel; Bacelo, Daniel Enrique; Rojas, Cristian; Aranda, José Francisco; Duchowicz, Pablo Román; Conformation-independent quantitative structure-property relationships study on water solubility of pesticides; Academic Press Inc Elsevier Science; Ecotoxicology and Environmental Safety; 171; 4-2019; 47-530147-6513CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S014765131831354Xinfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.ecoenv.2018.12.056info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:41:51Zoai:ri.conicet.gov.ar:11336/118990instacron: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 11:41:51.78CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Conformation-independent quantitative structure-property relationships study on water solubility of pesticides
title Conformation-independent quantitative structure-property relationships study on water solubility of pesticides
spellingShingle Conformation-independent quantitative structure-property relationships study on water solubility of pesticides
Fioressi, Silvina Ethel
CORAL SOFTWARE
MOLECULAR DESCRIPTORS
PESTICIDES
QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIPS
WATER SOLUBILITY
title_short Conformation-independent quantitative structure-property relationships study on water solubility of pesticides
title_full Conformation-independent quantitative structure-property relationships study on water solubility of pesticides
title_fullStr Conformation-independent quantitative structure-property relationships study on water solubility of pesticides
title_full_unstemmed Conformation-independent quantitative structure-property relationships study on water solubility of pesticides
title_sort Conformation-independent quantitative structure-property relationships study on water solubility of pesticides
dc.creator.none.fl_str_mv Fioressi, Silvina Ethel
Bacelo, Daniel Enrique
Rojas, Cristian
Aranda, José Francisco
Duchowicz, Pablo Román
author Fioressi, Silvina Ethel
author_facet Fioressi, Silvina Ethel
Bacelo, Daniel Enrique
Rojas, Cristian
Aranda, José Francisco
Duchowicz, Pablo Román
author_role author
author2 Bacelo, Daniel Enrique
Rojas, Cristian
Aranda, José Francisco
Duchowicz, Pablo Román
author2_role author
author
author
author
dc.subject.none.fl_str_mv CORAL SOFTWARE
MOLECULAR DESCRIPTORS
PESTICIDES
QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIPS
WATER SOLUBILITY
topic CORAL SOFTWARE
MOLECULAR DESCRIPTORS
PESTICIDES
QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIPS
WATER SOLUBILITY
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Water solubility is a key physicochemical parameter in pesticide control and regulation, although sometimes its experimental determination is not an easy task. In this study, we present Quantitative Structure-Property Relationships (QSPRs) for predicting the water solubility at 20 °C of 1211 approved heterogeneous pesticide compounds, collected from the online Pesticides Properties Data Base (PPDB). Validated and generally applicable Multivariable Linear Regression (MLR) models were established, including molecular descriptors carrying constitutional and topological aspects of the analyzed compounds. The most representative descriptors were selected from the exploration of a large number of about 18,000 structural variables. A hybrid approach that involves a molecular descriptor, a fingerprint, and a flexible descriptor showed the best predictive performance.
Fil: Fioressi, Silvina Ethel. Universidad de Belgrano. Facultad de Ciencias Exactas y Naturales; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Bacelo, Daniel Enrique. Universidad de Belgrano. Facultad de Ciencias Exactas y Naturales; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Rojas, Cristian. Universidad del Azuay.; Ecuador
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: 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 Water solubility is a key physicochemical parameter in pesticide control and regulation, although sometimes its experimental determination is not an easy task. In this study, we present Quantitative Structure-Property Relationships (QSPRs) for predicting the water solubility at 20 °C of 1211 approved heterogeneous pesticide compounds, collected from the online Pesticides Properties Data Base (PPDB). Validated and generally applicable Multivariable Linear Regression (MLR) models were established, including molecular descriptors carrying constitutional and topological aspects of the analyzed compounds. The most representative descriptors were selected from the exploration of a large number of about 18,000 structural variables. A hybrid approach that involves a molecular descriptor, a fingerprint, and a flexible descriptor showed the best predictive performance.
publishDate 2019
dc.date.none.fl_str_mv 2019-04
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/11336/118990
Fioressi, Silvina Ethel; Bacelo, Daniel Enrique; Rojas, Cristian; Aranda, José Francisco; Duchowicz, Pablo Román; Conformation-independent quantitative structure-property relationships study on water solubility of pesticides; Academic Press Inc Elsevier Science; Ecotoxicology and Environmental Safety; 171; 4-2019; 47-53
0147-6513
CONICET Digital
CONICET
url http://hdl.handle.net/11336/118990
identifier_str_mv Fioressi, Silvina Ethel; Bacelo, Daniel Enrique; Rojas, Cristian; Aranda, José Francisco; Duchowicz, Pablo Román; Conformation-independent quantitative structure-property relationships study on water solubility of pesticides; Academic Press Inc Elsevier Science; Ecotoxicology and Environmental Safety; 171; 4-2019; 47-53
0147-6513
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S014765131831354X
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.ecoenv.2018.12.056
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 Academic Press Inc Elsevier Science
publisher.none.fl_str_mv Academic Press Inc Elsevier Science
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_ 1846782101140013056
score 13.229304

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