The mechanism of adsorption of flutriafol (CAS #6674-21-0), a large polyfunctional molecule used in fungicide formulation, from aqueous solution on the surface of kaolinite, montmorillonite and silica gel has been studied by combining the use of classical adsorption and kinetic experiments with modern computational methods of chemistry, such as AM1, MNDO-PM3, molecular mechanics and molecular dynamics. Measurements are reported for the adsorption isotherms at 20°C and the diffusion kinetics of flutriafol in consolidated adsorbents. The contributions of different interactions to the total bonding energy have been compared. Hydration effects and hydrogen bonding dominate the adsorption from aqueous solutions; the characteristics of the most important hydrogen bonds and heats of hydration are reported. Possible influences on the adsorption isotherm of acid-base reactions involving the adsorbate are discussed. The results suggest that flutriafol probably does not penetrate the interlayer spacing of K + -montmorillonite in the conditions studied, but interacts only with the edge sites with an affinity similar to that measured for K + -kaolinite.