Abstract
The synthetic chemicals in food contact materials can migrate into food and endanger human health. In this study, the traveling wave collision cross section in nitrogen values of more than 400 chemicals in food contact materials were experimentally derived by traveling wave ion mobility spectrometry. A support vector machine-based collision cross section (CCS) prediction model was developed based on CCS values of food contact chemicals and a series of molecular descriptors. More than 92% of protonated and 81% of sodiated adducts showed a relative deviation below 5%. Median relative errors for protonated and sodiated molecules were 1.50 and 1.82%, respectively. The model was then applied to the structural annotation of oligomers migrating from polyamide adhesives. The identification confidence of 11 oligomers was improved by the direct comparison of the experimental data with the predicted CCS values. Finally, the challenges and opportunities of current machine-learning models on CCS prediction were also discussed.
Highlights
The food contact materials (FCMs) can provide a protection for food, but it is an important source of contaminations of food
In the manufacturing process of FCM, a range of synthetic additives are routinely employed to provide the material with desired mechanical and thermal properties. These compounds are intentionally added substances (IAS) and their specific migration limits (SMLs) are included in the positive list of Regulation (EU) No 10/2011.1 On the other hand, non-intentionally added substances (NIAS) are chemicals that are present in a FCM but have not been added for a technical reason during the manufacturing process, and originate from degradation of additives (e.g., 2,4-di-tert-butylphenol from Irgafos 168),[2] interactions between constituents (e.g., 1,6-dioxacyclododecane-7,12-dione from the condensation reaction between 1,4butanediol and adipic acid),[3] and impurities of raw materials.[4]
Lower R2 were observed in the present work with respect to similar previous studies, which focused on specific compound classes characterized by recurring subunits/structures.[20,44]
Summary
The food contact materials (FCMs) can provide a protection for food, but it is an important source of contaminations of food. It is possible that two or more candidates conform to the exact mass and a similar fragmentation pathway In this case, the experience and technical skillfulness of the analyst in the MS spectral interpretation are essential for reducing false detects and to bring confidence to the identification results, which rely on the confirmation with a pure standard. CCS describes the momentum transfer between ions and drift gas particles It is considered as a structural property of ionized molecules, which depends on experimental conditions such as drift gas composition, temperature, and reduced field strength (E/N, where E represents the electric field and N is the gas number density).[24] unlike drift time, CCS values are not instrument-dependent, so they should be comparable across different instruments and laboratories operating under the same experimental conditions. We provide a discussion on the challenges and opportunities of existing machine-learning CCS prediction tools
Sign-in/Register to view highlights & summary Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
