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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| Otros Autores: | , , , |
| Formato: | Capítulo de libro |
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| Publicado: |
Academic Press
2019
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| Acceso en línea: | Registro en Scopus DOI Handle Registro en la Biblioteca Digital |
| Aporte de: | Registro referencial: Solicitar el recurso aquí |
| LEADER | 13462caa a22012377a 4500 | ||
|---|---|---|---|
| 001 | PAPER-25591 | ||
| 003 | AR-BaUEN | ||
| 005 | 20230518205740.0 | ||
| 008 | 190410s2019 xx ||||fo|||| 00| 0 eng|d | ||
| 024 | 7 | |2 scopus |a 2-s2.0-85059200943 | |
| 024 | 7 | |2 cas |a water, 7732-18-5; Pesticides; Water | |
| 040 | |a Scopus |b spa |c AR-BaUEN |d AR-BaUEN | ||
| 030 | |a EESAD | ||
| 100 | 1 | |a Fioressi, S.E. | |
| 245 | 1 | 0 | |a Conformation-independent quantitative structure-property relationships study on water solubility of pesticides |
| 260 | |b Academic Press |c 2019 | ||
| 270 | 1 | 0 | |m Fioressi, S.E.; Departamento de Química, Facultad de Ciencias Exactas y Naturales, Universidad de Belgrano, Villanueva 1324, Argentina; email: sfioressi@yahoo.com |
| 506 | |2 openaire |e Política editorial | ||
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| 520 | 3 | |a 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. |l eng | |
| 536 | |a Detalles de la financiación: Ministry of Education, Culture, Sports, Science and Technology | ||
| 536 | |a Detalles de la financiación: National Council for Scientific Research | ||
| 536 | |a Detalles de la financiación: Consejo Nacional de Investigaciones Científicas y Técnicas, CONICET PIP0311 | ||
| 536 | |a Detalles de la financiación: We are grateful to the National Scientific and Technical Research Council of Argentina ( Consejo Nacional de Investigaciones Científicas y Técnicas , CONICET PIP0311 project); to the National University of La Plata (Argentina) for financial support; and also to the Ministry of Education, Culture, Science and Technology (Argentina) for electronic library facilities. SEF, DEB and PRD are research members of CONICET. | ||
| 593 | |a Departamento de Química, Facultad de Ciencias Exactas y Naturales, Universidad de Belgrano, Villanueva 1324, Buenos Aires, CP 1426, Argentina | ||
| 593 | |a Facultad de Ciencia y Tecnología, Universidad del Azuay, Av. 24 de Mayo 7-77 y Hernán Malo, Cuenca, Ecuador | ||
| 593 | |a Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas (INIFTA), CONICET, UNLP, Diag. 113 y 64, C.C. 16, Sucursal 4, La Plata, 1900, Argentina | ||
| 690 | 1 | 0 | |a CORAL SOFTWARE |
| 690 | 1 | 0 | |a MOLECULAR DESCRIPTORS |
| 690 | 1 | 0 | |a PESTICIDES |
| 690 | 1 | 0 | |a QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIPS |
| 690 | 1 | 0 | |a WATER SOLUBILITY |
| 690 | 1 | 0 | |a PESTICIDE |
| 690 | 1 | 0 | |a PESTICIDE |
| 690 | 1 | 0 | |a WATER |
| 690 | 1 | 0 | |a MOLECULAR ANALYSIS |
| 690 | 1 | 0 | |a PESTICIDE RESIDUE |
| 690 | 1 | 0 | |a PHYSICOCHEMICAL PROPERTY |
| 690 | 1 | 0 | |a QUANTITATIVE ANALYSIS |
| 690 | 1 | 0 | |a REGRESSION ANALYSIS |
| 690 | 1 | 0 | |a SOFTWARE |
| 690 | 1 | 0 | |a SOLUBILITY |
| 690 | 1 | 0 | |a ARTICLE |
| 690 | 1 | 0 | |a CHEMICAL STRUCTURE |
| 690 | 1 | 0 | |a CONFORMATION |
| 690 | 1 | 0 | |a MULTIPLE LINEAR REGRESSION ANALYSIS |
| 690 | 1 | 0 | |a QUANTITATIVE STRUCTURE PROPERTY RELATION |
| 690 | 1 | 0 | |a SOLUBILITY |
| 690 | 1 | 0 | |a CHEMISTRY |
| 690 | 1 | 0 | |a QUANTITATIVE STRUCTURE ACTIVITY RELATION |
| 690 | 1 | 0 | |a SOLUBILITY |
| 690 | 1 | 0 | |a STATISTICAL MODEL |
| 690 | 1 | 0 | |a LINEAR MODELS |
| 690 | 1 | 0 | |a MOLECULAR CONFORMATION |
| 690 | 1 | 0 | |a PESTICIDES |
| 690 | 1 | 0 | |a QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP |
| 690 | 1 | 0 | |a SOLUBILITY |
| 690 | 1 | 0 | |a WATER |
| 700 | 1 | |a Bacelo, D.E. | |
| 700 | 1 | |a Rojas, C. | |
| 700 | 1 | |a Aranda, J.F. | |
| 700 | 1 | |a Duchowicz, P.R. | |
| 773 | 0 | |d Academic Press, 2019 |g v. 171 |h pp. 47-53 |p Ecotoxicol. Environ. Saf. |x 01476513 |w (AR-BaUEN)CENRE-4483 |t Ecotoxicology and Environmental Safety | |
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