Solid Fat Content of vegetable oils and simulation of interesterification reaction: Predictions from thermodynamic approach

• Solid Fat Content of ternary blends of vegetable oils can be predicted.
• Chemical interesterification of ternary blends of vegetable oils can be simulated.
• Large amount of SFC data can be predicted aiding product design with desired SFC.
• Fat-based product design can take advantage of computational tools in SFC evaluation.

The Solid Fat Content (SFC) of vegetable oils is a fundamental property in fatty foods. Also, chemical interesterification (the exchange of fatty acids within and between triacylglycerols) has been used to enhance the melting profile of vegetable oils blends used in food industry. The present work uses a computational approach using Solid–Liquid Equilibrium (SLE) to predict SFC and simulate the chemical interesterification reaction (CI) for different formulations using palm oil (PO), sunflower oil (SFO) and palm kernel oil (PKO). More than 3696 SLE problems are solved, allowing the evaluation of how the fraction of each oil, the temperature and the CI reaction impacts the SFC. The calculated SFC values are compared with experimental data taken from literature. For systems composed of two or one single vegetable oil, the average absolute error (AAE) is 5.2% before CI and 4.2% after CI. For systems composed of three vegetable oils, the AAE is 6.3% before CI and 4.2% after CI. The predictions of SFC before and after CI reaction can aid the food makers to face the combinatorial problem imposed by the choice of the vegetable oil and its fraction in the blend. Future improvements in the pure component properties, thermodynamic model and distribution model of fatty acids in the triacylglycerols can increase the use of computational approaches allowing the experiments to be focused on the most promising formulations in terms of melting profile.