Antioxidant Behavior Affected by Polarity in the Olive Oil: Experimental and Molecular Simulation Investigations

[Image: see text] Natural antioxidants are essential potential sources for protecting the oxidation of food oils. However, until now, the mechanisms are still not very clear, especially from the quantitatively theoretical level to analyze the antioxidant behavior. In this work, the micromechanisms of the antioxidant behavior affected by polarity in the olive oil were systematically investigated by experimental and computational methods. The results showed that the polarity of antioxidants decreased with the growth of the alkyl chains, which had multiple impacts on the effectiveness of antioxidants. The excessive polarity gap between the antioxidant and oil molecules would cause the antioxidant to be dispersed at the oil–air interface, which could enhance their antioxidant ability. Meanwhile, the antioxidants with longer alkyl chains had lower polarity and better dispersibility but decreased mobility. Hence, compared with other antioxidants, medium polarity antioxidants presented both good dispersion and relatively suitable migration, indicating that they would have an optimal antioxidant effect.