Kinetic and Thermodynamic Models for the Formation of Furan in Thermally Processed Foods: A Theoretical and Computational Study

The formation of furan, a known carcinogen, in thermally processed foods represent a significant human health risk. Therefore, a clear mechanistic understanding of the transformation process of some common food components to yield furan/ furan-derivatives, is critical for the development of mitigation efforts or the prevention of furan formation in thermally processed foods. Therefore, in this study, density functional theoretical methods are applied in probing the possibility of furan formation from acetaldehyde, glycolaldehyde and aldotetrose on a step-by-step basis. The thermodynamic parameters associated with the transformation steps in the formation of furan from aldotetrose reveal an overall exergonic process, limited by its second step where ΔG ^‡ ₂₅ = 327.61 kJ mol ^− 1 . Furan is also generated from the reaction of acetaldehyde with glycolaldehyde via a complex multi-step process, limited by its first step where ΔG ^‡ ₂₅ = 283 kJ mol ^− 1 . Based on these findings, kinetic models governing the formation of furan/ furan derivatives are proposed.