engleski

Predictive quantitative structure-property relationship (QSPR) and response surface modeling for adsorption processes of contaminants of emerging concern in water onto TiO2

Presence of contaminants of emerging concern (CECs) in the aquatic environment has raised strong concerns due to their potential bioaccumulative and toxic characteristics. Photocatalytic treatment may ensure their complete removal or at least partial degradation forming less toxic and more biodegradable structures. In order to achieve significant degradation of CECs, adsorption on the photocatalyst surface is one of crucial steps. However, adsorption interactions and structure dependence are still scarce in the literature. This study present combined modeling performance, employing response surface methodology (RSM) and quantitative structure−property relationship (QSPR) approaches to simulate adsorption processes of CECs. Adsorption experiments of 30 selected CECs were performed on TiO2 in suspension system, employing pH values ranging from 4 to 10, TiO2 mass concentrations from 0.4 g/L to 1.2 g/L and constant (room) temperature (i.e. 25 °C). The removal extents of selected CECs during adsorption experiments were monitored by HPLC. Adsorption constants (K) were calculated for each CEC at experimental points set by 32 full factorial design (FFD). Quadratic polynomial equations (QPE) were derived for CEC using parameter K as a system response. In addition, the coefficients in QPE were used as responses in QSPR modeling to establish dependence of the structural features of studied CECs and adsorption phenomena onto TiO2 surface occurred.

adsorption, medeling, RSM, QSAR

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