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

Abstract

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 ( TW CCS N2 ) values for extractables and leachables from FCMs. The database contains a total of 1038 TW CCS N2 values from 675 standards including those commonly used additives and nonintentionally added substances in FCMs. The TW CCS N2 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 TW CCS N2 values were also compared to CCS values from three prediction tools. Of the three, CCSondemand gave the most accurate predictions. The TW CCS N2 database developed will aid the identification and differentiation of chemicals from FCMs in targeted and untargeted analysis.

Identification of Nonvolatile Migrates from Food Contact Materials Using Ion Mobility–High-Resolution Mass Spectrometry and in Silico Prediction Tools

“…This is comparable with the reduction reported in the study of Bijlsma et al, in which 9–39% of candidates were excluded by applying a CCS tolerance of 6%. The fact that fewer false positives are eliminated using the CCS filter may be because CCS is highly correlated to the molecular weight (MW) of the compound. ,, RT, on the contrary, determined mostly by the octanol/water partition coefficient, and showing a lower correlation to MW (see Figure S4), provides complementary structural information in screening applications.…”

“…19−23 The collision cross section (CCS), derived from IMS, is a stable parameter related to the size, shape, and charge of a gas-phase ion. 24 Excellent interday precision of CCS measurements was observed in the studies by Regueiro et al 25 and Song et al, 26 with relative standard deviation (RSD) values below 1% for pesticides and FCCs, respectively. Righetti et al 27 two different laboratories varied only within 1.5%.…”

“…186008113) from Waters (Manchester, UK) was used for CCS calibration. More information about standards injection, quality control, and precision of CCS measurement can be seen in a previous study . Data acquisition and processing were carried out using the UNIFI v.1.9.4 scientific information system (Waters, Manchester, UK).…”

“…More information about standards injection, quality control, and precision of CCS measurement can be seen in a previous study. 26 Data acquisition and processing were carried out using the UNIFI v.1.9.4 scientific information system (Waters, Manchester, UK). The Vion platform works at a room temperature of 25 °C.…”

“…In recent years, the hyphenation of ultra-high-performance liquid chromatography with ion mobility spectroscopy (IMS) and quadrupole time-of-flight mass spectrometry (UPLC-IMS-QTOF) has been widely used for the targeted and untargeted screening of complex samples. − The collision cross section (CCS), derived from IMS, is a stable parameter related to the size, shape, and charge of a gas-phase ion . Excellent interday precision of CCS measurements was observed in the studies by Regueiro et al and Song et al, with relative standard deviation (RSD) values below 1% for pesticides and FCCs, respectively. Righetti et al have shown that the CCS values of mycotoxins measured from two IMS platforms located in two different laboratories varied only within 1.5%.…”