A nonlinear, dynamic, simulation model for transport, and whole plant allocation of systemic xenobiotics following foliar application. IV: Physicochemical properties requirements for optimum absorption and translocation

The relationship between the physicochemical properties (molar volume, partition coefficient, and dissociation constant) of slow-acting systemic postemergence xenobiotics and their uptake and translocation to the sites of action was investigated using the nonlinear, dynamic simulation model ERMESSE. When the pKa was held constant at 4.0, the model enables the prediction of the uptake of a systemic xenobiotic as a function of its partition coefficient and molar volume. The model also considered the effects of the physicochemical properties of a systemic xenobiotic on its long-distance translocation within the vascular tissues. For instance, when the log Kow and pKa were held constant at 1.5 and 6.0, respectively, the model predicted a higher translocation rate (55%) for molecules with a small (e.g., MV = 100 cm3 mol−1) as opposed to a large (e.g., MV = 300 cm3 mol−1, 33%) molar volume. In addition, the theoretical predictions from the ERMESSE model showed that any xenobiotic with a molar volume not exceeding 300 cm3 mol−1 could provide an uptake ⩾50% and a translocation rate ⩾25% when its log Kow is between −0.5 and 2.5 and its pKa is between 0.0 and 8.0.