Naslov
Kemijska sudbina lijekova u okolišu. Kvantno-kemijski pristup
(Chemical fate of pharmaceuticals in the environment. A quantum-chemical approach)

Autori
Vrček, Valerije

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, ostalo

Izvornik
Knjiga sažetaka, XXIII. Hrvatski skup kemičara i kemijskih inženjera / Hadžiev, Andrea ; Blažeković, Zdenko - Osijek : Hrvatsko društvo kemijskih inženjera i tehnologa (HDKI) ; Hrvatsko kemijsko drustvo, 2013, 21-21

ISBN
978-953-6894-50-5

Skup
XXIII. Hrvatski skup kemičara i kemijskih inženjera

Mjesto i datum
Osijek, Hrvatska, 21.04.2013. - 24.04.2013

Vrsta sudjelovanja
Pozvano predavanje

Vrsta recenzije
Domaća recenzija

Ključne riječi
kemijska sudbina; lijekovi; komputacijska kemija
(chemical fate; pharmaceuticals; computational chemistry)

Sažetak
Pollution from pharmaceuticals in surface and groundwaters is becoming recognized as an environmental concern in many countries. Some pharmaceuticals are beginning to be associated with adverse developmental effects in aquatic organisms and with negative impacts on human health. In the aqueous environment pharmaceuticals may undergo (photo)chemical or biodegradation processes producing metabolites that can differ in their environmental behavior or ecotoxicological profile. Of special importance are oxidative transformations of pharmaceuticals induced by water treatment procedures, such as ozonation or chlorination. It has been reported that reactions of pharmaceuticals with HOCl/Cl2, O3, or H2O2 give rise to different sets of byproducts, some of them with enhanced toxicity or prolonged persistence. Experimental evidence for reaction mechanisms underlying the environmental fate of pharmaceuticals is rather scarce, while the identification of degradation products has been limited to a few cases. In order to properly asses the environmental risk of pharmaceuticals and their byproducts, a better understanding of their transformation and/or rearrangement reactions is imperative. We present herewith that computational techniques can effectively complement experimental/analytical studies by modeling reaction pathways that are relevant for understanding the chemical fate of pharmaceuticals. A number of quantum chemical models have been used to calculate thermodynamic and kinetic parameters, as well as structural and solvation effects which are important for environmental chemistry of pharmaceuticals. Several representative studies (see references), demonstrating fruitful interplay between experiment and theory, will be presented in more details.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

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