In Silico Tools for Safer Adhesive Selection: Predicting Mutagenicity and Prioritizing Hazards in Paper Food Contact Materials

ABSTRACT Adhesives in paper food contact materials (FCMs) may migrate into food, posing health risks. In silico tools offer a rapid, cost‐effective way to predict their hazard and exposure. This study used in silico tools to assess adhesive hazard and exposure in paper FCMs and applied a risk matrix approach to rank the potential health risks. The FCCmigex database was utilized to gather data on the migration of adhesives from paper FCMs into food/food simulants. This study integrated three in silico‐based quantitative structure–activity relationship (SAR) models to predict in vitro Ames mutagenicity, acute oral toxicity (median lethal dose), and chronic toxicity (Cramer class). The SAR model also predicted oral bioavailability based on Lipinski's and Veber's rules. Finally, a risk matrix approach was applied to calculate risk scores, ranking adhesives based on their genotoxicity potential. The study identified 127 adhesives, with 123 of them exhibiting genotoxicity and oral bioavailability risks. About 15 substances were found to have a very high risk, especially those based on reactive adhesives, natural polymers, and hotmelt adhesives. In conclusion, this study suggests that paper FCM should prioritize the management of safety regulations for using reactive, natural polymer‐based and hotmelt adhesives.