A collision cross section database for extractables and leachables from food contact materials

Song, Xue-Chao ; Canellas, Elena ; Dreolin, Nicola ; Goshawk, Jeff ; Nerin, Cristina (Universidad de Zaragoza)

Resumen: The chemicals in food contact materials (FCMs) can migrate into food and endanger human health. In this study, we developed a database of traveling wave collision cross section in nitrogen ((CCSN2)-C-TW) values for extractables and leachables from FCMs. The database contains a total of 1038 (CCSN2)-C-TW values from 675 standards including those commonly used additives and nonintentionally added substances in FCMs. The (CCSN2)-C-TW values in the database were compared to previously published values, and 85.7, 87.7, and 64.9% M + H](+), M + Na](+), and M - H](-) adducts showed deviations <2%, with the presence of protomers, post-ion mobility spectrometry dissociation of noncovalent clusters and inconsistent calibration are possible sources of CCS deviations. Our experimental (CCSN2)-C-TW values were also compared to CCS values from three prediction tools. Of the three, CCSondemand gave the most accurate predictions. The (CCSN2)-C-TW database developed will aid the identification and differentiation of chemicals from FCMs in targeted and untargeted analysis.

Idioma: Inglés

DOI: 10.1021/acs.jafc.2c00724

Año: 2022

Publicado en: JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY 70, 14 (2022), 4457-4466
ISSN: 0021-8561

Factor impacto JCR: 6.1 (2022)

Categ. JCR: CHEMISTRY, APPLIED rank: 10 / 72 = 0.139 (2022) - Q1 - T1
Categ. JCR: AGRICULTURE, MULTIDISCIPLINARY rank: 6 / 58 = 0.103 (2022) - Q1 - T1
Categ. JCR: FOOD SCIENCE & TECHNOLOGY rank: 22 / 142 = 0.155 (2022) - Q1 - T1

Factor impacto CITESCORE: 9.7 - Chemistry (Q1) - Agricultural and Biological Sciences (Q1)

Factor impacto SCIMAGO: 1.099 - Chemistry (miscellaneous) (Q1) - Agricultural and Biological Sciences (miscellaneous) (Q1)

Financiación: info:eu-repo/grantAgreement/ES/DGA-FEDER/T53-20R
Financiación: info:eu-repo/grantAgreement/ES/MICINN/RTI2018-097805-B-I00

Tipo y forma: Artículo (Versión definitiva)

Área (Departamento): Área Química Analítica (Dpto. Química Analítica)