In figure we provide a parity plot of the predicted versus experimental octanol/water partition coefficient. First, we find that for all cases the experimental data has log 10 P o * /w 1 > 0, ranging from 0.58 to 2.96. The positive values are indicative of a preference of the solute for the octanol-rich phase over water. Considering the use of TIP4P water, in all cases we predict the correct sign of the octanol/water partition coefficient in agreement with experiment. In general, we have a tendency to predict octanol/water partition coefficients that are too large, thereby over-predicting the affinity of the solute for the octanol-rich phase. Comparing the use of neat 1-octanol and water-saturated 1-octanol, the inclusion of water in general further increases the value of the octanol/water partition coefficient, thereby increasing the affinity of the solute for the octanol-rich phase. Only for the case of SM30 and SM33 does the inclusion of water decrease the value of the octanol/water partition coefficient. The average difference and the average absolute difference between log 10 P o * /w 1 and log 10 P o/w 1 is 0.56 and 0.69, respectively.