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

## TL;DR

This paper presents a predictive model for vegetable oil oxidation that can estimate shelf-life based on environmental and compositional factors.

## Contribution

The novel contribution is a parametrised kinetic network model for predicting vegetable oil autoxidation with high accuracy.

## Key findings

- The model accurately predicts autoxidation reactions with normalized root mean square errors < 0.05.
- The model accounts for environmental and compositional parameters affecting oil oxidation.
- The kinetic network includes 23 oxidation reactions involving hydroperoxides, aldehydes, and other compounds.

## Abstract

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.

•A kinetic network is constructed of major lipid autoxidation reactions.•The network includes hydroperoxides, aldehydes, epoxides, hydroxides, and ketones.•Activation energies are provided for triolein, trilinolein, and trilinolenin.•The model is parametrised for temperature and fatty acid composition.•The model enables shelf-life prediction of vegetable oils with antioxidants.

A kinetic network is constructed of major lipid autoxidation reactions.

The network includes hydroperoxides, aldehydes, epoxides, hydroxides, and ketones.

Activation energies are provided for triolein, trilinolein, and trilinolenin.

The model is parametrised for temperature and fatty acid composition.

The model enables shelf-life prediction of vegetable oils with antioxidants.