Quantitative structure-sorption relationships of pesticides used in the sugarcane industry in the northern coastal area of Paraíba State, Brazil

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Abstract

Sorption coefficients (Koc) are useful in the prediction of whether a pesticide will remain dissolved in solution or will become adsorbed onto soil particles after its application. Measuring this process experimentally is difficult, expensive and time-consuming. Hence, much effort has been directed toward estimating Koc through statistical modelling. In this study, we investigated the physicochemical properties of pesticides employed by a local sugarcane company, in the northern coastal plain of Paraíba state in Brazil, by using several molecular descriptors, among them, GRid INdependent Descriptors (GRIND). Quantitative assessment of the structure-property relationship (QSPR) model indicated that size, shape, octanol-water coefficient, solubility and the balance between hydrophilic and lipophilic regions, are all relevant to Koc values.

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Gabriela, G. C., De M. e Silva, L., Carlos, C. H., Scotti, L., & Scotti, M. T. (2014). Quantitative structure-sorption relationships of pesticides used in the sugarcane industry in the northern coastal area of Paraíba State, Brazil. Alternatives to Laboratory Animals, 42(1), 81–90. https://doi.org/10.1177/026119291404200111

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