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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/118990
Ver los metadatos del registro completo
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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 Técnicas2025-09-29T10:11:55Zoai: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:34982025-09-29 10:11:56.078CONICET 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 |
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1844614022094127104 |
score |
13.070432 |