Structure optimization in a series of azo dyes by experimental design and PLS modelling

As a part of a programme aimed at developing dyes of high technical propert ies, optimization of the structure in a series of azobenzene disperse dyes for polyester fibres was carried out by using the chemometric techniques of Experimental Design and PLS modelling. Few most informative molecules have been selected by the strategy of D-opti mal Design. The selected dyes were synthesized and their fastness properties on polyest er fibres measured. Fastness to light was modelled as a function of the chemical structure by t he Partial Least Squares (PLS) method. The established QSAR models were used to predict lightfastness values of a larger series of dyes, described in the literature. The final result was that with a limited synthetic work it was possible to find out some dyes with fastness performance rarely achieved.