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
Lucini, R., Orlandi, M., Rindone, B., Sebastiano, R., Todeschini, R. (1993). Factors affecting cytochrome P-450 and horseradish peroxidase-catalyzed oxidative N-dealkylation of aromatic tertiary amines. A multivariate approach. JOURNAL OF MOLECULAR CATALYSIS, 85(1), 97-108 [10.1016/0304-5102(93)87126-S].
Factors affecting cytochrome P-450 and horseradish peroxidase-catalyzed oxidative N-dealkylation of aromatic tertiary amines. A multivariate approach
ORLANDI, MARCO EMILIO;RINDONE, BRUNO;TODESCHINI, ROBERTO
1993
Abstract
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
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