Kinetic and thermodynamic models for the formation of furan in thermally processed foods: A theoretical and computational study

Peter N Nelson; Willem H Mulder

doi:10.1007/s00894-025-06372-1

Kinetic and thermodynamic models for the formation of furan in thermally processed foods: A theoretical and computational study

J Mol Model. 2025 Apr 23;31(5):145. doi: 10.1007/s00894-025-06372-1.

Authors

Peter N Nelson¹, Willem H Mulder²

Affiliations

¹ Department of Chemistry, The University of the West Indies, Mona Campus, Kingston 7, St. Andrew, Jamaica. peter.nelson02@uwimona.edu.jm.
² Department of Chemistry, The University of the West Indies, Mona Campus, Kingston 7, St. Andrew, Jamaica.

PMID: 40266416
DOI: 10.1007/s00894-025-06372-1

Abstract

Context: The formation of furan, a known carcinogen, in thermally processed foods represents 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, even at ambient temperature, 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, it is clear that at high temperatures, furan formation is highly probable; hence, kinetic models governing the formation of furan/furan derivatives are proposed.

Methods: All calculations were carried out at the CAM-RB3LYP /6-311 + + G(d,p) level of theory, as implemented in the Gaussian-16 software suite.

Keywords: Carcinogen; DFT; Furan; Maillard reaction; Processed food.