Quantum Mechanics (QM) Geometry Optimization. ORCA 5.0.3 was used for these electronic structure calculations. Structures were initially optimized at the B3LYP-D3BJ/def2-SVP level of theory in the solvent phase using the SMD implicit solvent model for water and toluene independently. Gas phase structures were also considered but were not part of the submission. Grimme's D3 atom-pairwise dispersion corrections with Becke-Johnson damping (D3BJ) corrections were included to account for long distance intramolecular interactions and the presence of polycyclic aromatic rings. All free energy corrections were computed at 298.15 K with a vibrational scaling factor of 1.0044 to account for anharmonicity. Blind Submission. The optimized structures in the water and toluene phases were used with DLPNO-CCSD(T)/def2-SVP energies to compute the logPtol/w using a vertical solvation method (Equation ). systems of increasing size (30+ atoms) with a wavefunction-based approach. The resolution-of-the-identity chain-of-spheres exchange (RIJCOSX) approximation has been shown to be more efficient than the canonical resolution-of-the-identity (RI) approximation for larger molecules and is used along with the appropriate auxiliary basis sets (def2-SVP/J and def2-SVP/C). Results in Table (QM) refer to this method.