Structural features of contaminants of emerging concern behind empirical parameters of mechanistic models describing their photooxidative degradation. (February 2020)

• Record Type: Journal Article
• Authors: Cvetnić, Matija; Tomić, Antonija; Sigurnjak, Marija; Stankov, Mirjana Novak; Ukić, Šime; Kušić, Hrvoje; Bolanča, Tomislav; Lončarić Božić, Ana
• Is Part Of: Journal of water process engineering. Volume 33(2020)
• Publication Date: 2020-02
• Subjects: Contaminants of emerging concern -- Photooxidative water treatment -- Hydroxyl radical -- Sulfate radical -- Structural relationship -- Mechanistic modeling; Water-supply engineering -- Periodicals; Saline water conversion -- Periodicals; Seawater -- Distillation -- Periodicals; Sanitary engineering -- Periodicals; Sewage -- Purification -- Periodicals; 627
• DOI: 10.1016/j.jwpe.2019.101053
• Languages: English
• ISSNs: 2214-7144

Abstract

Highlights: We described photooxidative degradation of CECs by mathematical-mechanistic (MM) models. We developed QSPR models predicting empirical parameters of MM models. Developed QSPR models were successfully internally and externally validated. Descriptors in QSPR models enlighten degradation mechanisms and reaction theories. Abstract: The aim of this study is to assess the knowledge on system behavior of photooxidative degradation of contaminates of emerging concern (CECs). In that purpose, experimental studies including photooxidative degradation of 17 selected CECs by UV-C/H2 O2 and UV-C/S2 O8 2- and simultaneous monitoring of parent CECs conversion, organic content mineralization, oxidant consumption and changes of pH were applied. The obtained results were used to describe and predict system behavior using modeling approaches combining mathematical-mechanistic (MM) and quantitative structure activity/property relationship (QSAR/QSPR). By MM system behavior including kinetics and occurring chemical phenomena were described along with simultaneous determination of empirical parameters, which were correlated with the structural characteristics of parent CECs using QSAR/QSPR modeling. Both modeling schemes yielded accurate prediction of chosen end-points. Hence, photooxidative degradation of CECs according to chosen process parameters is accurately described by MM. QSPR enabled elucidation of CECs structural characteristics determining kinetics of their photooxidative degradation. Descriptors correlated with empirical parameters describing degradation kinetics of CEC by-products are in accordance with preferable degradation mechanism; H-abstraction and electron transfer by hydroxyl and sulphate radicals, respectively. Other two empirical parameters, describing the ratio of "slow" and "fast" mineralizing byproducts were found to be dependent on features of parent CEC's; e.g. compact/linear structure and molecule symmetry.