Untargeted screening and in silico toxicity assessment of semi- and non-volatile compounds migrating from polysaccharide-based food contact materials

The chemical safety of representative polysaccharide films made with pea starch, organocatalytic acetylated pea starch and pectin was investigated at different migration conditions (20 degrees C/10 days, 70 degrees C/2 h) using two official simulants signifying hydrophilic (simulant A, 10% ethanol) or lipophilic (simulant D1, 50% ethanol) foods. Migrating semi-volatile and non-volatile compounds were identified and semi-quantified by ultra-high perfor-mance liquid chromatography-trap ion mobility time-of-flight mass spectrometry (UHPLC-TIMS-TOF-MS/MS), whereas their toxicity was evaluated by in silico models based on qualitative structure activity (QSAR). Physi-cochemical analysis revealed polymer wash-off into the simulants. Migration testing at 70 degrees C for 2 h using simulant D1 resulted in detectable concentrations of glycerol (& LE;72.1 mg/kg), monoacetylated maltose (& LE;6.5 mg/ kg), and dibutyl phthalate (DBP) (& LE;0.5 mg/kg, compliant with the existing legislative migration limits) in samples containing acetylated starch. Migrating 3-& beta;-galactopyranosyl glucose (& LE;8.9 mg/kg) and 2,5-diketo-D- gluconic acid (& LE;4.9 mg/kg) were detected at 20 degrees C/10 days. In-silico toxicity emphasized no significant toxicity and categorized organocatalytic acetylated pea starch of no safety concern.

Automated summary

The chemical safety of representative polysaccharide films made with pea starch, organocatalytic acetylated pea starch, and pectin was investigated. Migration testing using different simulants showed the presence of certain compounds, such as glycerol, monoacetylated maltose, and dibutyl phthalate, in samples containing acetylated starch. In-silico toxicity assessment indicated no significant toxicity and categorized organocatalytic acetylated pea starch as safe.