Structure-affinity binding relationships of some 4-aminoazobenzene derivatives for cellulose fibre

Abstract

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.