Use este identificador para citar ou linkar para este item: http://repositorio.ufla.br/jspui/handle/1/29627
Título: Revealing chemophoric sites in organophosphorus insecticides through the MIA-QSPR modeling of soil sorption data
Palavras-chave: Molecular design
Quantitative-structure property relationship
Phosphorus-containing insecticides
Soil sorption
Design molecular
Relação de propriedade de estrutura quantitativa
Inseticidas contendo fósforo
Data do documento: Out-2017
Editor: Elsevier
Citação: DARÉ, J. K.; SILVA, C. F.; FREITAS, M. P. Revealing chemophoric sites in organophosphorus insecticides through the MIA-QSPR modeling of soil sorption data. Ecotoxicology and Environmental Safety, New York, v. 144, p. 560-563, Oct. 2017.
Resumo: Soil 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.
URI: https://www.sciencedirect.com/science/article/pii/S0147651317304074?via%3Dihub#!
http://repositorio.ufla.br/jspui/handle/1/29627
Aparece nas coleções:DBI - Artigos publicados em periódicos

Arquivos associados a este item:
Não existem arquivos associados a este item.


Os itens no repositório estão protegidos por copyright, com todos os direitos reservados, salvo quando é indicado o contrário.