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Modelling phytotoxic activity of herbicidal triazines by molecular properties: A pls approach

机译:Modelling phytotoxic activity of herbicidal triazines by molecular properties: A pls approach

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AbstractThe phytotoxicity of herbicidal triazines has been analyzed as a function of a number of physicochemical molecular properties by the PLS (partial least squares in latent variables) method for the purpose of generating QSAR‐type models. The analysis was carried out on an initial set of 20 chemicals; the PLS models were able to explain percentages of the variance of the activity up to 91. In each model the variance of the phytotoxicity was mainly explained in terms of four out of the eight considered descriptors: practically all information needed for modelling the biological activity was contained into descriptors related to the mobility of triazines and, in particular, to their partitioning among phases of different chemical composition and polarity. No relevance was found for such descriptors as molecular weight, redox properties, and ionization constant

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