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

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 approve...

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Publicado:	2019
Materias:	CORAL software Molecular descriptors Pesticides Quantitative structure-property relationships Water solubility pesticide water molecular analysis pesticide residue physicochemical property quantitative analysis regression analysis software solubility Article chemical structure conformation multiple linear regression analysis quantitative structure property relation chemistry quantitative structure activity relation statistical model Linear Models Molecular Conformation Quantitative Structure-Activity Relationship Solubility Water
Acceso en línea:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01476513_v171_n_p47_Fioressi http://hdl.handle.net/20.500.12110/paper_01476513_v171_n_p47_Fioressi
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	paper:paper_01476513_v171_n_p47_Fioressi
record_format	dspace
spelling	paper:paper_01476513_v171_n_p47_Fioressi2023-06-08T15:12:54Z Conformation-independent quantitative structure-property relationships study on water solubility of pesticides CORAL software Molecular descriptors Pesticides Quantitative structure-property relationships Water solubility pesticide pesticide water molecular analysis pesticide residue physicochemical property quantitative analysis regression analysis software solubility Article chemical structure conformation multiple linear regression analysis quantitative structure property relation solubility chemistry quantitative structure activity relation solubility statistical model Linear Models Molecular Conformation Pesticides Quantitative Structure-Activity Relationship Solubility Water 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. © 2018 Elsevier Inc. 2019 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01476513_v171_n_p47_Fioressi http://hdl.handle.net/20.500.12110/paper_01476513_v171_n_p47_Fioressi
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	CORAL software Molecular descriptors Pesticides Quantitative structure-property relationships Water solubility pesticide pesticide water molecular analysis pesticide residue physicochemical property quantitative analysis regression analysis software solubility Article chemical structure conformation multiple linear regression analysis quantitative structure property relation solubility chemistry quantitative structure activity relation solubility statistical model Linear Models Molecular Conformation Pesticides Quantitative Structure-Activity Relationship Solubility Water
spellingShingle	CORAL software Molecular descriptors Pesticides Quantitative structure-property relationships Water solubility pesticide pesticide water molecular analysis pesticide residue physicochemical property quantitative analysis regression analysis software solubility Article chemical structure conformation multiple linear regression analysis quantitative structure property relation solubility chemistry quantitative structure activity relation solubility statistical model Linear Models Molecular Conformation Pesticides Quantitative Structure-Activity Relationship Solubility Water Conformation-independent quantitative structure-property relationships study on water solubility of pesticides
topic_facet	CORAL software Molecular descriptors Pesticides Quantitative structure-property relationships Water solubility pesticide pesticide water molecular analysis pesticide residue physicochemical property quantitative analysis regression analysis software solubility Article chemical structure conformation multiple linear regression analysis quantitative structure property relation solubility chemistry quantitative structure activity relation solubility statistical model Linear Models Molecular Conformation Pesticides Quantitative Structure-Activity Relationship Solubility Water
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. © 2018 Elsevier Inc.
title	Conformation-independent quantitative structure-property relationships study on water solubility of pesticides
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
publishDate	2019
url	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01476513_v171_n_p47_Fioressi http://hdl.handle.net/20.500.12110/paper_01476513_v171_n_p47_Fioressi
_version_	1768544680729903104

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

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