A Collision Cross Section Database for Extractables and Leachables from Food Contact Materials

Area of Science:

• Analytical Chemistry
• Environmental Science
• Food Safety

Background:

• Chemicals from food contact materials (FCMs) can migrate into food, posing risks to human health.
• Accurate identification of these migrating substances is crucial for ensuring food safety.

Purpose of the Study:

• To develop a comprehensive database of traveling wave collision cross section in nitrogen (TWCCS_N2) values for FCM extractables and leachables.
• To provide a valuable resource for the identification and differentiation of chemicals originating from FCMs.

Main Methods:

• Compiled a database of 1038 TWCCS_N2 values for 675 chemical standards, including common additives and unintentionally added substances found in FCMs.
• Validated experimental TWCCS_N2 values against existing data, assessing deviations for various adducts ([M+H]+, [M+Na]+, [M-H]-).
• Compared experimental TWCCS_N2 values with predictions from three computational tools, identifying CCSondemand as the most accurate.

Main Results:

• The database contains 1038 TWCCS_N2 values for 675 FCM-related chemical standards.
• High agreement was observed between experimental and previously published TWCCS_N2 values, with deviations <2% for most adducts.
• CCSondemand demonstrated superior accuracy in predicting TWCCS_N2 values compared to other tested tools.

Conclusions:

• The developed TWCCS_N2 database is a significant resource for identifying and differentiating chemicals from FCMs.
• This database will enhance both targeted and untargeted analytical approaches for FCM safety assessments.
• Accurate TWCCS_N2 data is essential for robust chemical analysis in food safety applications.