STRUCTURE-AFFINITY BINDING RELATIONSHIPS BY PRINCIPAL COMPONENT REGRESSION-ANALYSIS OF ANTHRAQUINONE DYES

Dye-fibre binding was modelled by principal-component-regession analys is (PCRA) method for two series of 46, respectively 49 anthraquinone v at dyes. Robust equations with predictive modelling power were propose d for the correlations with structural parameters (r(2) = 0.92 and s = 0.48, respectively r(2) = 0.94 and s = 0.47). They indicated the pres ence of steric, electronic and hydrophobic effects in the dyeing proce ss. PCRA allows to avoid the multicollinearity of the physicochemical descriptors, yielding better results as compared to those obtained fro m ordinary least-squares analysis.