Quantitative relations between molecular structure and photooxidation kinetics of priority pollutants

Zbog sve veće upotrebe farmaceutika i pesticida u svakodnevnom životu, dolazi do sve većeg onečišćenja okoliša. Posebno je izražena njihova povećana koncentracijama u površinskim, podzemnim i pitkim vodama koju nije moguće smanjiti konvencionalnim procesima obrade te se sve više koristite napredni oksidacijski procesi (engl. advanced oxidation processes, AOP). U ovom radu prati se uklanjanje deset farmaceutika korištenjem naprednih oksidacijskih procesa UV/H2O2 i UV/PS. Promatrani farmaceutici su: desloratadin, desvenlafaksin, donepezil hidroklorid, etodolak, febuksostat, hidroklortiazid, memantin hidroklorid, omeprazol, srebro sulfadiazin i tulatromicin. Eksperimentalno je dobivena pseudokinetika prvog reda, za različite koncentracije oksidansa – vodikovog peroksida (H2O2) i natrijevog persulfata (PS). Uz pomoć referentne para-klorobenzojeve kiseline (pCBA) izračunata je i kinetika drugog reda raspada farmaceutika. Uz eksperimentalno dobivene vrijednosti kinetike drugog reda, u radu su prikazane i literaturne vrijednosti kinetika drugog reda za brojne spojeve. Za takav sustav razvijen je QSPR (engl. quantitative structure property relationship) model koji kvantitativno povezuje molekulsku strukturu sa njihovom kinetikom fotooksidacije.Due to the increasing use od pharmaceuticals and pesticides in everyday life, there is increasing pollution. Particularly expressed is their increased contretations in groundwater, surface and drinking water which can't be reduced by conventional processes. Advanced oxidation processes (AOPs) are required. This research follows removal of ten pharmaceuticals usig UV/H2O2 and UV/PS processes. Observed pharmaceuticals are: desloratadine, desvenlafaxine, donepezil hydrochloride, etodolac, febuxostat, hydrochlorthiazide, memantine hydrochloride, omeprazole, silver sulfadiazine and tulatromycin. First order pseudokinetics were obtained experimentally for different contetrations of oxidant – hydrogen peroxide (H2O2) and sodium persulfate (PS). With the help od refernce para-chlorobenzoic acid (pCBA), the second order kinetics of the drug degradation was calculated. Along with the experimentally obtained second order kinetics, the research presents the literature values of the second order kinetics for numerous compounds. For such a system, a QSPR model has been developed that quantitatively connects the molecular structure with their kinetics od photooxidation