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Inconsistent ranking is a well-known drawback of antioxidant capacity (AOC) profiling methodologies that use free-radical species as oxidant. This problem leads to assay results that are not biorelevant. Linear free energy relationships (LFER) theory predicts proton transfer (PT) kinetics as a surrogate for biorelevant hydrogen atom transfer (HAT) kinetics. Computational antioxidant capacity simulation (CAOCS), based on real-time proton transfer kinetics modeling (PTKM) of polyphenols and phenol-like small molecules, inspired a novel AOC profiling methodology.

Computational Antioxidant Capacity Simulation (CAOCS): A Novel Framework of Antioxidant Capacity Profiling