S. Timofei et al., STRUCTURE-AFFINITY BINDING RELATIONSHIPS OF SOME 4-AMINOAZOBENZENE DERIVATIVES FOR CELLULOSE FIBER, Dyes and pigments, 29(3), 1995, pp. 251-258
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 res
ulted from the MTD calculations. Substituent contributions to dye affi
nity from the Free-Wilson analysis suggest the same attractive regions
in the dye molecules (and a few steric constraints). The cross-valida
ted r(2) values from the MTD method R(CVi)(2) = 0.432; R(CVf)(2) = 0.6
13) indicate a satisfactory predictability of the proposed model.