Naslov
Rearrangements in Chlorinated Piperidine Derivatives Relevant to Environmental Fate of Pharmaceuticals

Autori
Šakić, Davor ; Zipse, Hendrik ; Vrček, Valerije

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

Izvornik
The 3rd Adriatic meeting on Computational Solutions in the Life Sciences : Book of abstracts / Babić, Darko ; Došlić, Nađa ; Smith, David ; Tomić, Sanja ; Vlahoviček, Kristian - Zagreb : Institut Ruđer Bošković ; Centre for Computational Solutions in the Life Sciences, 2009, 25-25

ISBN
978-953-6690-80-0

Skup
Adriatic meeting on Computational Solutions in the Life Sciences (3 ; 3009)

Mjesto i datum
Primošten, Hrvatska, 01.09.2009. - 05.09.2009

Vrsta sudjelovanja
Pozvano predavanje

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
computational chemistry; reaction mechanism; pharmaceuticals

Sažetak
Various computational methods can be used to asses the chemical fate of pharmaceuticals in the aqueous environment. As a model, different rearrangement mechanisms in piperidine-derived pharmaceuticals and their metabolites are explored. Upon water chlorination procedures these amine-containing pharmaceuticals undergo rapid reaction with HOCl/Cl2 to form chloramine derivatives, which are unstable and undergo subsequent rearrangement reactions (nucleophilic substitution, dehydrohalogenation, or N-centered radical formation). We present herewith that computational techniques can fruitfully complement experimental/analytical studies by modeling reaction pathways that are important in understanding the chemical fate of N-chloramine pharmaceuticals in the environment.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA