Predictive mechanistic modelling of vegetable oil autoxidation using a parametrised kinetic network.

Developing measures to prevent oxidation of vegetable oils currently requires cumbersome empirical testing of shelf-life. In order to rationalise the design of antioxidative strategies, we developed a predictive model that accounts for environmental (oxygen pressure, headspace to oil ratio, temperature) and compositional (fatty acid composition, antioxidants, metal concentration) parameters. A kinetic network comprising 23 oxidation reactions was constructed and parametrised by estimating the corresponding activation energies of these reactions for triolein, trilinolein, and trilinolenin. The parametrised model accurately predicted the autoxidation reactions of vegetable oils with different compositions and environmental conditions (normalised root mean square errors < 0.05). Such model will enable in silico shelf-life predictions of vegetable oils, can be parametrised for other edible oils and ultimately extended to emulsified foods.