Quantitative structure-sorption relationships of pesticides used in the sugarcane industry in the northern coastal area of Paraíba State, Brazil.
Sorption coefficients (K(oc)) 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 K(oc) 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 K(oc) values.
Centre for Applied Sciences and Education, Federal University of Paraíba, Campus IV, Rio Tinto, PB, Brazil.
Gabriela C
GC
da S Soares
Luana
L
de M  e Silva
Carlos H
CH
de A Farias
Luciana
L
Scotti
Marcus T
MT
Scotti
D000327:Adsorption; D001938:Brazil; D002617:Chemical Industry; D010575:Pesticides / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship; D031786:Saccharum; D012995:Solubility
D010575:Pesticides