Our work demonstrates how quantum chemistry-based CRN exploration offers novel avenues to elucidate reactions of ozone with organic compounds in aqueous solution. Experimental observations for ozonation of ethene were predicted correctly through reaction pathway identification and microkinetic modeling of major product yields once the suited computational methodology had been identified. Furthermore, insights from reactions of tetramethylethene with ozone revealed bottlenecks that need to be addressed in improved computational and data processing workflows for more expansive CRN exploration of chemical oxidation processes. Examples include the efficient combination of fast semiempirical electronic structure calculations with DFT and CC methods to arrive at reliable structures and minimum/TS energies of structurally more complex compounds than substituted ethenes, the management of the ensuing large datasets for evaluation and visualization, as well as the handling of water as both solvent and reactant.