STRUCTURE-AFFINITY BINDING RELATIONSHIPS OF SOME 4-AMINOAZOBENZENE DERIVATIVES FOR CELLULOSE FIBER

Dye-fibre interactions were modelled for a series of 20 disperse dyes on cellulose fibre by means of the Free-Wilson and MTD (minimum steric difference) methods. Both methods indicate good correlations with dye affinities R = 0.999 and s = 0.317 for the Free-Wilson analysis and R = 0.895, s = 0.939 for the MTD method. The optimized receptor map resulted from the MTD calculations. Substituent contributions to dye affinity from the Free-Wilson analysis suggest the same attractive regions in the dye molecules (and a few steric constraints). The cross-validated r(2) values from the MTD method R(CVi)(2) = 0.432; R(CVf)(2) = 0.613) indicate a satisfactory predictability of the proposed model.