Revealing chemophoric sites in organophosphorus insecticides through the MIA-QSPR modeling of soil sorption data

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.creatorDaré, Joyce K.-
Autor(es): dc.creatorSilva, Cristina F.-
Autor(es): dc.creatorFreitas, Matheus P.-
Data de aceite: dc.date.accessioned2026-02-09T12:25:54Z-
Data de disponibilização: dc.date.available2026-02-09T12:25:54Z-
Data de envio: dc.date.issued2018-07-13-
Data de envio: dc.date.issued2018-07-13-
Data de envio: dc.date.issued2017-10-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/29627-
Fonte completa do material: dc.identifierhttps://www.sciencedirect.com/science/article/pii/S0147651317304074?via%3Dihub#!-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1161183-
Descrição: dc.descriptionSoil sorption of insecticides employed in agriculture is an important parameter to probe the environmental fate of organic chemicals. Therefore, methods for the prediction of soil sorption of new agrochemical candidates, as well as for the rationalization of the molecular characteristics responsible for a given sorption profile, are extremely beneficial for the environment. A quantitative structure-property relationship method based on chemical structure images as molecular descriptors provided a reliable model for the soil sorption prediction of 24 widely used organophosphorus insecticides. By means of contour maps obtained from the partial least squares regression coefficients and the variable importance in projection scores, key molecular moieties were targeted for possible structural modification, in order to obtain novel and more environmentally friendly insecticide candidates. The image-based descriptors applied encode molecular arrangement, atoms connectivity, groups size, and polarity; consequently, the findings in this work cannot be achieved by a simple relationship with hydrophobicity, usually described by the octanol-water partition coefficient.-
Idioma: dc.languageen-
Publicador: dc.publisherElsevier-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceEcotoxicology and Environmental Safety-
Palavras-chave: dc.subjectMolecular design-
Palavras-chave: dc.subjectQuantitative-structure property relationship-
Palavras-chave: dc.subjectPhosphorus-containing insecticides-
Palavras-chave: dc.subjectSoil sorption-
Palavras-chave: dc.subjectDesign molecular-
Palavras-chave: dc.subjectRelação de propriedade de estrutura quantitativa-
Palavras-chave: dc.subjectInseticidas contendo fósforo-
Título: dc.titleRevealing chemophoric sites in organophosphorus insecticides through the MIA-QSPR modeling of soil sorption data-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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