Key structural features promoting radical driven degradation of emerging contaminants in water. (March 2019)

• Record Type: Journal Article
• Authors: Cvetnić, Matija; Novak Stankov, Mirjana; Kovačić, Marin; Ukić, Šime; Bolanča, Tomislav; Kušić, Hrvoje; Rasulev, Bakhtiyor; Dionysiou, Dionysios D.; Lončarić Božić, Ana
• Is Part Of: Environment international. Volume 124(2019)
• Page Start: 38
• Page End: 48
• Publication Date: 2019-03
• Subjects: Contaminants of emerging concern -- Advanced oxidation processes -- Hydroxyl radical -- Sulfate radical -- Quantitative structure-property relationship; Environmental protection -- Periodicals; Environmental health -- Periodicals; Environmental monitoring -- Periodicals; Environmental Monitoring -- Periodicals; Environnement -- Protection -- Périodiques; Hygiène du milieu -- Périodiques; Environnement -- Surveillance -- Périodiques; Environmental health; Environmental monitoring; Environmental protection; Periodicals; 333.705
• DOI: 10.1016/j.envint.2018.12.043
• Languages: English
• ISSNs: 0160-4120

Abstract

Abstract: 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 4 −, 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 4 − 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 4 − were characterized with high accuracy and predictivity ( R 2 = 0.876 and Q 2 = 0.847 and R 2 = 0.832 and Q 2 = 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. Graphical abstract: Unlabelled Image Highlights: We determined reaction rate constants k HO and k SO 4 ˙ − for 15 selected CECs and HO and SO4 − . We developed QSPR models predicting k HO and k SO 4 − for 15 selected CECs. Developed QSPR models were successfully validated on external set of 17 CECs. Descriptors in QSPR models highlight reaction theories and degradation mechanisms.