FACTORS AFFECTING CYTOCHROME-P-450 AND HORSERADISH PEROXIDASE-CATALYZED OXIDATIVE N-DEALKYLATION OF AROMATIC TERTIARY-AMINES - A MULTIVARIATE APPROACH

Partial least squares method was used as a multivariate approach intended to correlate k(app) in the oxidation of N,N-dimethylanilines with peroxidase-hydrogen peroxide and v(max) and K(M) in the oxidation of N,N-dialkylanilines with rat liver microsomes-NADPH-dioxygen with several parameters of the substrates. The variables used in these modeling studies were: sigma = the electronic contribution of the nuclear substituent, pi = the lipophilicityparameter of the substrate, MW = the molecular weight, I(DELTA,deg)(E)E = the mean information on magnitude of distance degree, chi = the Randic connectivity index (mean), NPSSA = non-polar saturated surface area, PSA = polar surface area.