Naslov
A model for the estimation of the first oxidation potential of polyphenols

Autori
Miličević, Ante ; Novak Jovanović, Ivana

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

Izvornik
Book of Abstracts of the The 29th International Course and Conference on the Interfaces among Mathematics, Chemistry and Computer Sciences / Vančik, Hrvoj ; Cioslowski, Jerzy - , 2017, 8-8

Skup
The 29th International Course and Conference on the Interfaces among Mathematics, Chemistry and Computer Sciences

Mjesto i datum
Dubrovnik, Hrvatska, 19.06.2017. - 24.06.2017

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
flavonoids ; molecular modelling ; QSAR/QSPR

Sažetak
This study developed linear model for the estimation of the first oxidation potential, Ep1, for seven polyphenolic compounds (myricetin (Myr), dihydromyricetin (DhMyr), epigallocatechin-3-gallate (EGCG), epigallocatechin (EGC), gallic acid (GA), epicatechin-3-gallate (ECG) and epicatechin (EC)) at different pH values. As descriptors, we used the number of vicinal (Nv) and non-vicinal (Nnv) OH groups, the number of OH neighbouring pairs (Nch), the total number of OH groups (NOH), and pH. The common model for pH = 2, 3, 5, 6, and 7: Ep1 = 0.06(1) Nv – 0.148(9) Nnv – 0.21(2) Nch + 0.055(7) NOH – 0.061(1) pH + 0.83(1) yielded r = 0.995, S.E. = 0.013, S.E. = 0.016.

Izvorni jezik
Engleski

Znanstvena područja
Kemija, Prehrambena tehnologija

POVEZANOST RADA