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Modelling and prediction of adsorption coefficients of various pollutants in water by multi-faceted approach

The study is aimed at a combined modeling performance, applying response surface methodology (RSM) and quantitative structure property/activity relationship (QSP/AR) to investigate the adsorption of micropollutants (MPs) onto TiO2-P25. MPs adsorption coefficients within investigated range of pH and TiO2 loading were determined by RSM. The obtained values were used as responses in QSP/AR modelling to establish their dependence on the structural features of studied micropollutants. The selected QSP/AR models were verified internally, providing reliable tools with rather high predictivity for MPs adsorption onto TiO2, as an important step prior their photocatalytic treatment.

adsorption, medeling, RSM, QSAR, validation

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