Variable connectivity model for determination of pK[sub]a values for selected organic acids
Matevž Pompe, Milan Randić · Repository of the University of Ljubljana (University of Ljubljana) · 2007
A variable anti-connectivity topological index was optimized for the modeling of pK a values. The variable anti-connectivity index of order one showed superior modeling capabilities compared to ordinary variable connectivity index of the same order because it is capable to account for the combination of positive and negative contributions for the molecular descriptor in structure-property-relationship. Additionally we examined functional dependence of individual bond contributions on modeling property by varying also the exponent appearing in connectivity index. Such variation did not make significant improvements of the calculated results.