Partial least squares method was used as a multivariate approach intended to correlate kapp in the oxidation of N,N-dimethylanilines with peroxidase-hydrogen peroxide and υmax and KM 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: σ = the electronic contribution of the nuclear substituent, π = the lipophilicity parameter of the substrate, MW = the molecular weight, IEΔ,degE = the mean information on magnitude of distance degree, χ = the Randic connectivity index (mean), NPSSA = non-polar saturated surface area, PSA = polar surface area
Factors affecting cytochrome P-450 and horseradish peroxidase-catalyzed oxidative N-dealkylation of aromatic tertiary amines. A multivariate approach
SEBASTIANO, ROBERTO;
1993-01-01
Abstract
Partial least squares method was used as a multivariate approach intended to correlate kapp in the oxidation of N,N-dimethylanilines with peroxidase-hydrogen peroxide and υmax and KM 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: σ = the electronic contribution of the nuclear substituent, π = the lipophilicity parameter of the substrate, MW = the molecular weight, IEΔ,degE = the mean information on magnitude of distance degree, χ = the Randic connectivity index (mean), NPSSA = non-polar saturated surface area, PSA = polar surface areaI documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.