CORRELATION OF BIOLOGICAL ACTIVITY WITH CHEMICAL STRUCTURE . USE OF MOLAR ATTRACTION CONSTANTS

Molar attraction constants [F = (EV)1/2], a physical constant derived from the solubility parameter (δ = F/V), was taken to be indicative of the relative degree of drug-receptor interaction for related compounds. For several different groups of structurally related compounds, a high degree of correlation of F with biological activity was obtained in each case from a least-squares fit of the data to a first-order equation indicating that F may be a useful parameter for correlating chemical structure with activity. These molar attraction constants are available for most organic functional groups, are apparently additive on a constitutive basis, and are thus readily obtained for many compounds by simple calculation. Although F may merely be related to the relative lipophilicity of a compound in a series, its use in correlating biological activity with chemical structure may be of value since no experimentation is required. The proposed method of correlation appears to have predictive capability. © 1969, American Chemical Society. All rights reserved.