Correlation of Some Geometric Parameters Derived from Molecular Models of Monomer Nonionic Contrast Medium Molecules with Their Octanol/Water Partition Coefficient

Abstract

The author geometrically quantifies the concept of hydrophilic facial and lateral protection of the benzene ring in nonionic monomer contrast medium molecules and verifies the validity of its incorporation in the design theory. The author also correlates this quantification with the octanol/water partition coefficient. Six monomer nonionic contrast medium molecules were studied using simple measuring techniques with respect to some geometric parameters quantifying the hydrophilic protection of the hydrophobic zones. The results were processed to obtain a quantifying parameter, which was correlated subsequently with the corresponding octanol/water partition coefficients. A high correlation (r = 0.90) of the developed quantifying parameter with log-P was calculated; its reliability is high. The validity of the faciality/laterality concept and of its incorporation in the design theory was shown.