engleski

Prediction of rate constants for radical degradation of aromatic pollutants in water matrix: a QSAR study

We present the results of the QSAR/QSPR study on the degradation rate constants of 78 aromatic compounds by the hydroxyl radicals in water. A Genetic Algorithm and multiple regression analysis were applied to select the descriptors and to generate the correlation models. Additionally to DRAGON descriptors, the parameters from quantum-chemical calculations at density functional theory level (B3LYP/6-31G(d, p)) were applied. The most predictive model is a 4-variable model that had a good ratio of the number of variables and the predictive ability to avoid overfitting. As it was expected, the main contribution to the degradation rate was given by the EHOMO energy. Overall, the applied GA-MLRA approach with the use of quantum-chemical and DRAGON generated descriptors showed good results in this study. Simple, interpretable, and transparent models were constructed that can be used for future studies of the presence of organic compounds in the environment, and especially their degradation by hydroxyl radicals as a part of a water/wastewater treatment.

aromatic pollutants; water matrix; degradation rate constant; QSAR/QSPR; quantum-chemical descriptors; EHOMO

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