Estimation of the Quantitative Structure-Activity Relationship Descriptor σS° for Di- and Tri-Substituted Benzene Derivatives

The quantitative structure-activity relationship descriptor σS°, representing the contributions from dispersion and repulsion interactions can be expressed as follows : (1) for disubstituted benzene derivatives, σS°(1, 2)=0.831ΣσS°(mono)-0.004, σS°(1, 3)=0.855ΣσS°(mono)-0.007, and σS°(1, 4)=0.874ΣσS°(mono)-0.018; (2) for trisubstituted benzene derivatives, σS°(1, 3, 5)=0.752 ΣσS°(mono)-0.017, σS°(1, 2, 4)=0.715ΣσS°(mono)+0.006, and σS°(1, 2, 3)=0.723×ΣσS°(mono)-0.006.These are revealed to be successful for the estimation of the descriptors σS° for optional di- and tri-substitued benzene derivatives, and meet the needs of the practical quatitative structure-activity relationships.