Fig. 25

Comparison of the predictions of the solubility-diffusion theory and of the linear free energy relation (LFER) for the PS product of the series of 18 compounds considered by Gratton et al. [166]. The solubility-diffusion theory, described in Sect. 4.1, predicts that log[PS] is proportional to K_{octanol/water} MW^−1/2. MW is in turn approximately proportional to the McGowan characteristic volume used by Gratton et al. The straight, grey line with slope 1 indicates the predicted proportionality. It has one adjustable parameter that determines the vertical position of the line. The LFER prediction, described in this Appendix and shown as the line with multiple segments, has four adjustable parameters, three coefficients of descriptors of the compounds and the constant determining the vertical position of the whole curve. The improvement in fit is statistically significant (extra sum of squares test [640], F = 8.85 for 17 and 14 degrees of freedom, p < 0.001)