QSAR MODELING OF pKа VALUES OF SULFONYLUREA HERBICIDES
2023
Dimova, Vesna | Krstevska, Kristina | Jordanov, Igor | Dimitrovski, Dejan
Sulfonylureas are herbicides primarily used for control of weeds in early growth stages of cultivations. Structurally sulfonylureas contain a sulfonyl group with sulphur atom bonded to nitrogen atom of an ureylene group. According side chains there are pyrimidinyl-sulfonylureas and the triazinyl-sulfonylureas. Swiss ADME descriptors have been used to develop QSAR models for predicting the pKa values of selected 27 sulfonlyurea herbicides: 17 pyrimidinyl- and 10 triazinyl-sulfonylurea herbicides. Variable selection methods including stepwise, forward, and best model were employed. Two different approaches were performed to develop a predictive QSAR model: a set with all selected herbicides and a divided set according structure (pyrimidinyl/ triazinyl). QSAR models were analyzed using following statistical parameters: coefficient of correlation, adjusted coefficient of correlation, mean squared error, root mean square error, and Fischer test. Models with four descriptors in both sets of herbicides were statistically better, based on the values of these parameters.
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