Non-target and suspected-target screening for potentially hazardous chemicals in food contact materials: investigation of paper straws

References

• Benfenati E, Manganaro A, Gini G. 2013. VEGA-QSAR: AI inside a platform for predictive toxicology. CEUR Workshop Proc. 1107:21–28.
   Google Scholar
• Bengtström L, Rosenmai AK, Trier X, Jensen LK, Granby K, Vinggaard AM, Driffield M, Højslev Petersen J. 2016. Non-targeted screening for contaminants in paper and board food-contact materials using effect-directed analysis and accurate mass spectrometry. Food Addit Contam - Part A. 33:1080–1093. doi:10.1080/19440049.2016.1184941
   PubMed Web of Science ®Google Scholar
• Brunner AM, Dingemans MML, Baken KA, van Wezel AP. 2019. Prioritizing anthropogenic chemicals in drinking water and sources through combined use of mass spectrometry and ToxCast toxicity data. J Hazard Mater. 364:332–338. doi:10.1016/j.jhazmat.2018.10.044
   PubMed Web of Science ®Google Scholar
• Clemente I, Aznar M, Nerín C, Bosetti O. 2016. Migration from printing inks in multilayer food packaging materials by GC-MS analysis and pattern recognition with chemometrics. Food Addit Contam - Part A Chem Anal Control Expo Risk Assess. 33:703–714. doi:10.1080/19440049.2016.1155757
   PubMed Web of Science ®Google Scholar
• Dührkop K, Fleischauer M, Ludwig M, Aksenov AA, Melnik AV, Meusel M, Dorrestein PC, Rousu J, Böcker S. 2019. SIRIUS 4: a rapid tool for turning tandem mass spectra into metabolite structure information. Nat Methods. 2019:1. https://www-nature.ez67.periodicos.capes.gov.br/articles/s41592-019-0344-8.
   Google Scholar
• [ECR] European Committee of the Regions. 2018. Proposal for a single-use plastics directive. Off J Eur Union. 61:210–219.
   Google Scholar
• [EPC] European Parliament and Council. 2004. REGULATION (EC) No 1935/2004 on materials and articles intended to come into contact with food. Off J Eur Union. 47:4–17.
   Google Scholar
• [EPC] European Parliament and Council. 2011. Regulation (EU) No 10/2011 of the European Parliament and of the Council of 14 January 2011 on on plastic materials and articles intended to come into contact with food. Off J Eur Union. 50:1–89.
   Google Scholar
• Frenzel F, Buhrke T, Wenzel I, Andrack J, Hielscher J, Lampen A. 2017. Use of in silico models for prioritization of heat-induced food contaminants in mutagenicity and carcinogenicity testing. Arch Toxicol. 91:3157–3174.
   PubMed Web of Science ®Google Scholar
• Gago-Ferrero P, Krettek A, Fischer S, Wiberg K, Ahrens L. 2018. Suspect screening and regulatory databases: a powerful combination to identify emerging micropollutants. Environ Sci Technol. 52:6881–6894.
   PubMed Web of Science ®Google Scholar
• Geueke B. 2018. Dossier - Non-Intentionally Added Substances (NIAS). Food Packag Forum. 7. https://www.foodpackagingforum.org/food-packaging-health/non-intentionally-added-substances-nias.
   Google Scholar
• Geueke B, Wagner CC, Muncke J. 2014. Food contact substances and chemicals of concern: a comparison of inventories. Food Addit Contam - Part A. 31:1438–1450.
   PubMed Web of Science ®Google Scholar
• Gleeson MP, Modi S, Bender A, Robinson RLM, Kirchmair J, Promkatkaew M, Hannongbua S, Glen RC. 2012. The challenges involved in modeling toxicity data in silico: a review. Curr Pharm Des. 18:1266–1291. http://www.ncbi.nlm.nih.gov/pubmed/22316153.
   PubMed Web of Science ®Google Scholar
• Hollender J, Schymanski EL, Singer HP, Ferguson PL. 2017. Nontarget screening with high resolution mass spectrometry in the environment: ready to go? Environ Sci Technol. 51:11505–11512.
   PubMed Web of Science ®Google Scholar
• Hwang J, Bae IA, Lee C, Lee S, Choi JC, Park SJ, Hong JH, Lee G, Kim MK. 2018. Simultaneous analysis and exposure assessment of migrated bisphenol analogues, phenol, and p-tert-butylphenol from food contact materials. Food Addit Contam - Part A. 1–9. doi:10.1080/19440049.2018.1523571
   Google Scholar
• Jung T, Simat TJ. 2014. Multi-analyte methods for the detection of photoinitiators and amine synergists in food contact materials and foodstuffs - Part II: UHPLC-MS/MS analysis of materials and dry foods. Food Addit Contam - Part A Chem Anal Control Expo Risk Assess. 31:743–766.
   PubMed Web of Science ®Google Scholar
• Lago MA, Ackerman LK. 2016. Identification of print-related contaminants in food packaging. Food Addit Contam Part A Chem Anal Control Expo Risk Assess. 33:518–529. doi:10.1080/19440049.2015.1136435
   PubMed Web of Science ®Google Scholar
• Le Bizec B, Remaud G, Guitton Y, Omer E, Cariou R, Dervilly-Pinel G, Germon H, Hill P. 2018. Elucidation of non-intentionally added substances migrating from polyester-polyurethane lacquers using automated LC-HRMS data processing. Anal Bioanal Chem. 410:5391–5403.
   PubMed Web of Science ®Google Scholar
• Lin QB, Wang TJ, Song H, Li B. 2010. Analysis of isothiazolinone biocides in paper for food packaging by ultra-high-performance liquid chromatography-tandem mass spectrometry. Food Addit Contam - Part A Chem Anal Control Expo Risk Assess. 27:1775–1781. doi:10.1080/19440049.2010.521896
   PubMed Web of Science ®Google Scholar
• Little JL, Williams AJ, Pshenichnov A, Tkachenko V. 2012. Identification of “known unknowns” utilizing accurate mass data and chemspider. J Am Soc Mass Spectrom. 23:179–185.
   PubMed Web of Science ®Google Scholar
• Martínez-Bueno MJ, Gómez Ramos MJ, Bauer A, Fernández-Alba AR. 2019. An overview of non-targeted screening strategies based on high resolution accurate mass spectrometry for the identification of migrants coming from plastic food packaging materials. TrAC - Trends Anal Chem. 110:191–203.
   Web of Science ®Google Scholar
• Maunz A, Gütlein M, Rautenberg M, Vorgrimmler D, Gebele D, Helma C. 2013. Lazar: a modular predictive toxicology framework. Front Pharmacol. 4(APR):1–10.
   PubMedGoogle Scholar
• McEachran AD, Mansouri K, Grulke C, Schymanski EL, Ruttkies C, Williams AJ. 2018. “MS-Ready” structures for non-targeted high-resolution mass spectrometry screening studies. J Cheminform. 10:1–16. doi:10.1186/s13321-018-0299-2
   PubMed Web of Science ®Google Scholar
• Muncke J, Backhaus T, Geueke B, Maffini MV, Martin OV, Myers JP, Soto AM, Trasande L, Trier X, Scheringer M. 2017. Scientific challenges in the risk assessment of food contact materials. Environ Health Perspect. 125:095001.
   PubMed Web of Science ®Google Scholar
• Neumann S, Ruttkies C, Hollender J, Schymanski EL, Wolf S. 2016. MetFrag relaunched: incorporating strategies beyond in silico fragmentation. J Cheminform. 8:1–16.
   PubMed Web of Science ®Google Scholar
• [OECD] Organization for Economic Co-operation and Development QSAR Toolbox v4.3. 2019. http://www.oecd.org/env/ehs/risk-assessment/theoecdqsartoolbox.htm.
   Google Scholar
• Peisl BYL, Schymanski EL, Wilmes P. 2018. Dark matter in host-microbiome metabolomics: tackling the unknowns–a review. Anal Chim Acta. 1037:13–27. doi:10.1016/j.aca.2017.12.034.
   PubMed Web of Science ®Google Scholar
• Peters RJB, Groeneveld I, Sanchez PL, Gebbink W, Gersen A, de Nijs M, van Leeuwen SPJ. 2019. Review of analytical approaches for the identification of non-intentionally added substances in paper and board food contact materials. Trends Food Sci Technol. 85:44–54. [Internet]. doi:10.1016/j.tifs.2018.12.010.
   Web of Science ®Google Scholar
• Pieke EN, Smedsgaard J, Granby K. 2018. Exploring the chemistry of complex samples by tentative identification and semiquantification: a food contact material case. J Mass Spectrom. 53:323–335.
   PubMed Web of Science ®Google Scholar
• Rasinger JD, Frenzel F, Braeuning A, Lampen A. 2018. Identification and evaluation of potentially mutagenic and carcinogenic food contaminants. EFSA J. 16:1–9.
   Web of Science ®Google Scholar
• Robel AE, Marshall K, Dickinson M, Lunderberg D, Butt C, Peaslee G, Stapleton HM, Field JA. 2017. Closing the mass balance on fluorine on papers and textiles. Environ Sci Technol. 51:9022–9032.
   PubMed Web of Science ®Google Scholar
• Rosenmai AK, Bengtström L, Taxvig C, Trier X, Petersen JH, Svingen T, Binderup ML, Barbara Medea Alice van VL, Dybdahl M, Granby K, et al. 2017. An effect-directed strategy for characterizing emerging chemicals in food contact materials made from paper and board. Food Chem Toxicol. 106:250–259.
   PubMed Web of Science ®Google Scholar
• Rusko J. 2019. Data for: non-target and suspected-target screening for potentially hazardous chemicals in food contact materials: investigation of paper straws. [Internet]. doi:10.7910/DVN/MNY13S.
   Google Scholar
• Rusko J, Jansons M, Pugajeva I, Zacs D, Bartkevics V. 2019. Development and optimization of confirmatory liquid chromatography—orbitrap mass spectrometry method for the determination of 17 anticoccidials in poultry and eggs. J Pharm Biomed Anal. 164:402–412. [Internet]. doi:10.1016/j.jpba.2018.10.056
   PubMed Web of Science ®Google Scholar
• Russo G, Barbato F, Grumetto L. 2017. Monitoring of bisphenol A and bisphenol S in thermal paper receipts from the Italian market and estimated transdermal human intake: a pilot study. Sci Total Environ. 599–600:68–75. doi:10.1016/j.scitotenv.2017.04.192
   PubMed Web of Science ®Google Scholar
• Sanches-Silva A, Andre C, Castanheira I, Cruz JM, Pastorelli S, Simoneau CPaseiro-Losada P. 2009. Study of the migration of photoinitiators used in printed food-packaging materials into food simulants. J Agric Food Chem. 57:9516–9523. doi:10.1021/jf8035758
   PubMed Web of Science ®Google Scholar
• Sanchis Y, Coscollà C, Roca M, Yusà V. 2015. Target analysis of primary aromatic amines combined with a comprehensive screening of migrating substances in kitchen utensils by liquid chromatography-high resolution mass spectrometry. Talanta [Internet]. 138:290–297. doi:10.1016/j.talanta.2015.03.026
   PubMed Web of Science ®Google Scholar
• Sanchis Y, Yusà V, Coscollà C. 2017. Analytical strategies for organic food packaging contaminants. J Chromatogr A. 1490:22–46. doi:10.1016/j.chroma.2017.01.076
   PubMed Web of Science ®Google Scholar
• Schaider LA, Balan SA, Blum A, Andrews DQ, Strynar MJ, Dickinson ME, Lunderberg DM, Lang JR, Peaslee GF. 2017. Fluorinated compounds in U.S. fast food packaging. Environ Sci Technol Lett. 4:105–111.
   PubMed Web of Science ®Google Scholar
• Schymanski EL, Jeon J, Gulde R, Fenner K, Ruff M, Singer HP, Hollender J. 2014. Identifying small molecules via high resolution mass spectrometry: communicating confidence. Environ Sci Technol. 48:2097–2098.
   PubMed Web of Science ®Google Scholar
• Shoeib T, Hassan Y, Rauert C, Harner T. 2016. Poly- and perfluoroalkyl substances (PFASs) in indoor dust and food packaging materials in Egypt: trends in developed and developing countries. Chemosphere. 144:1573–1581. [Internet]. doi:10.1016/j.chemosphere.2015.08.066
   PubMed Web of Science ®Google Scholar
• Song YS, Park HJ, Komolprasert V. 2000. Analytical procedure for quantifying five compounds suspected as possible contaminants in recycled paper/paperboard for food packaging. J Agric Food Chem. 48:5856–5859. doi:10.1021/jf000512x
   PubMed Web of Science ®Google Scholar
• Van Bossuyt M, Van Hoeck E, Raitano G, Manganelli S, Braeken E, Ates G, Vanhaecke T, Van Miert S, Benfenati E, Mertens B, et al. 2017. (Q)SAR tools for priority setting: a case study with printed paper and board food contact material substances. Food Chem Toxicol. 102:109–119.
   PubMed Web of Science ®Google Scholar
• Van Bossuyt M, Van Hoeck E, Vanhaecke T, Rogiers V, Mertens B. 2016. Printed paper and board food contact materials as a potential source of food contamination. Regul Toxicol Pharmacol. 81:10–19. doi:10.1016/j.yrtph.2016.06.025
   PubMed Web of Science ®Google Scholar
• Vavrouš A, Vápenka L, Sosnovcová J, Kejlová K, Vrbík K, Jírová D. 2016. Method for analysis of 68 organic contaminants in food contact paper using gas and liquid chromatography coupled with tandem mass spectrometry. Food Control. 60:221–229. doi:10.1016/j.foodcont.2015.07.043
   Web of Science ®Google Scholar
• Zülch A, Piringer O. 2010. Measurement and modelling of migration from paper and board into foodstuffs and dry food simulants. Food Addit Contam - Part A Chem Anal Control Expo Risk Assess. 27:1306–1324. doi:10.1080/19440049.2010.483693
   PubMed Web of Science ®Google Scholar