Structural features promoting adsorption of contaminants of emerging concern onto TiO2 P25: experimental and computational approaches.

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The study of the structural features affecting the adsorption of organics, especially contaminants of emerging concern (CECs), onto TiO2 P25 in aqueous medium has far-reaching implications for the understanding and modification of TiO2 P25 in the roles such asan adsorbent and photocatalyst. The effect of pH and γ(TiO2 P25) as variables on the extent of removal of organics by adsorption on TiO2 P25 was investigated by response surface methodology (RSM) and quantitative structure-property relationship (QSPR) modeling. Experimentally determined coefficients of adsorption were used as responses in RSM, yielding a quadratic polynomial equation (QPE) for each of thestudied organics. Furthermore, coefficients (A, B, C, D, E, and F) obtained from QPEs were used as responses in QSPR modeling to establish their dependence on the structural features of thestudied organics. The functional stability and predictive power of the resulting QSPR models were confirmed with internal and external cross validation. The influence of structural features of organics on the adsorption process is explained by molecular descriptors included in the derived QSPR models. The most influential descriptors on the adsorption of organics on TiO2 P25 are found to be those correlated with ionization potential, molecular mass, and volume, then molecular fragments (e.g., -CH =) and particular topological features such as C and N atoms, or two heteroatoms (e.g., N and N or O and Cl) at certain distance. Derived QSPR models can be considered as robust predictive tools for evaluating efficiency of adsorption processes onto TiO2 P25, providing insights into influential structural features facilitating adsorption process.