engleski

Removal of emerging contaminants in water ; QSPR study

The application of empirical and theoretical modeling tools presents an effective alternative to the extensive experimental studies that are often related with the complex analytical procedures and high costs. Among different modeling approaches Quantitative Structure- Activity/Property Relationship (QSAR/QSPR) can be used to correlate structural features of targeted pollutants with various environmentally related activities/properties. The aim of the study was to identify key structural features determining degradation kinetics of emerging contaminants by radical species generated in Advanced oxidation processes. In that purpose UV-C/H2O2 and UV-C/S2O82- processes were applied for the degradation of 15 studied pharmaceuticals and pesticides. Second order rate constants between targeted pollutants and sulphate and hydroxyl radicals were determined by a competition-kinetics approach using the reference compound, and thereafter used as responses in QSPR modelling. Genetic algorithm was a tool for selection of optimal descriptors while multiple linear regression was applied to relate structural descriptors with the chosen responses. It was demonstrated that the obtained QSPR models are characterized by good predictive ability revealing the key structural features influencing the degradation of studied pollutants by Advanced oxidation processes.

EMERGING CONTAMINANTS ; WATER ; REMOVAL ; QSPR STUDY

Ovaj rad je izrađen u sklopu projekta „Modeliranje okolišnih aspekata napredne obrade voda za razgradnju prioritetnih onečišćivala“ Hrvatske zaklade za znanost na Fakultetu kemijskog inženjerstva i tehnologije Sveučilišta u Zagrebu.