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• W2079659198 abstract "Quantitative relationships between the structure of phenylurea herbicides and their transformation in different matrices have been developed. Experimental data on microbial transformation by pure and mixed cultures of soil micro-organisms in inoculated and native soil, as well as on chemical transformation by hydrolysis in sterile soil and water, were available from previous studies. Around 60 experimental or calculated descriptors were used. Quantum chemical calculations were performed with three different semi-empirical methods. Models developed with multiple linear regression were generally easier to interpret than those derived with partial least-squares projection to latent structures. Quite simple and interpretable models could be found to predict transformation rates by pure cultures from lipophilicity, by mixed cultures from adsorption distribution coefficients, and by chemical or enzymatic hydrolysis from electronic properties. Transformation in inoculated soil could not be predicted, but for native soil the use of a quantum chemical descriptor for reactivity (energy of LUMO) together with molar refraction resulted in a general model." @default.
• W2079659198 created "2016-06-24" @default.
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• W2079659198 date "2001-09-07" @default.
• W2079659198 modified "2023-10-08" @default.
• W2079659198 title "Quantitative structure-transformation relationships of phenylurea herbicides" @default.
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• W2079659198 doi "https://doi.org/10.1002/ps.387" @default.
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