In Table of the SI, we report the concentrations computed directly from the MD simulations and those eventually used in this work. Although the overall trends are consistent, the MD populations reveal a noticeable presence of higher-order aggregates. In the most concentrated solution, these account for up to 15% of the total phenol population. Nevertheless, the molar concentration of these larger species remains a small fraction of all aggregates in solution. Indeed, our results suggest that beyond the tetramer, the influence of higher-order aggregates is quite limited. Since the focus of this study is on comparing the Q/s and C/d approaches, we have decided to maintain our simplified treatment, including only aggregates up to the tetramer. We acknowledge, however, that the presence of higher-order aggregates raises certain limitations, which could be addressed in future work by adopting generalized methodologies that randomly select individual phenol molecules and explicitly consider their surrounding environments.