Key structural features promoting radical driven degradation of emerging contaminants in water

Diverse contaminants of emerging concern (CECs) can be found in nowadays aquatic environment, possessing high potential to cause adverse ecological and human health effects. Due to their recalcitrance, conventional water treatment methods are shown to be inadequately effective. Thus, their upgrade by advanced oxidation processes, involving the generation of highly reactive species (HO and SO₄^-), is highly demanded. In order to assess the susceptibility of CECs by HO and SO₄^-, as well as to determine the corresponding reaction rate constants k_HO and k_SO, the complex experimental studies has to be maintained. The alternative is the application of modeling approaches which correlate structural characteristics with activities/properties of interest, i.e. quantitative structure activity/property relationship (QSAR/QSPR). In this study k_HO and k_SO of fifteen selected CECs were determined by competitive kinetics, and afterward used to elucidate key structural features promoting their degradation. In that purpose, QSPR models were constructed using multiple linear regression (MLR) combined with genetic algorithm (GA) approach. The models were submitted to the internal and external validation (using additional set of 17 CECs). Selected 3-variable models predicting k_HO and k_SO were characterized with high accuracy and predictivity (R² = 0.876 and Q² = 0.847 and R² = 0.832 and Q² = 0.778, respectively). Although selected models at the first sight include descriptors derived through complicated calculation procedures, their weighting schemes indicate on their relevance and transparency toward established reaction theories and differences regarding radical type.