Naslov
Ecological Fate of Pharmaceuticals

Autori
Vrček, Valerije

Vrsta, podvrsta i kategorija rada
Radovi u zbornicima skupova, cjeloviti rad (in extenso), znanstveni

Izvornik
Förderung der nachhaltigen Entwicklung im Donauraum durch kulturelle und wissenschaftliche Zusammenarbeit / Marschalko, Richard - Cluj - Napoca : Humboldt-Transilvania Club, 2010

ISBN
978-973-713-276-5

Skup
Humboldt-Kolleg: Förderung der nachhaltigen Entwicklung im Donauraum durch kulturelle und wissenschaftliche Zusammenarbeit

Mjesto i datum
Cluj-Napoca, Rumunjska, 20.05.2010. - 23.05.2010

Vrsta sudjelovanja
Pozvano predavanje

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
PPCP; chlorination; chemical fate; rearrangement mechanism; quantum-chemical study

Sažetak
Interest in assessing the ecological risk of N-chlorinated pharmaceuticals continues unabated and computational techniques can fruitfully complement these experimental/analytical studies by modeling reaction mechanisms and rearrangement pathways that could be important in understanding the chemical fate of choramine-derived metabolites in the environment. As a prominent example, chemical fate of paroxetine metabolites is investigated by computational approach. Four different rearrangement products are predicted not considered nor detected earlier. The fruitful interplay between theory and experiment supports the idea that reaction mechanisms which are important for the chemical fate of environmentally relevant chloramines could be successfully modeled by computational techniques.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA