127113 20241125101155.0 doi 10.1021/acs.analchem.2c05389 sideral 134503 ART-2023-134503 eng Su, Q. Combination of structure databases, In silico fragmentation, and MS/MS libraries for untargeted screening of non-volatile migrants from recycled high-density polyethylene milk bottles 2023 Access copy available to the general public Unrestricted Chemical contamination is one of the major obstacles for mechanical recycling of plastics. In this article, we built and open-sourced an in-house MS/MS library containing more than 500 plastic-related chemicals and developed mspcompiler, an R package, for the compilation of various libraries. We then proposed a workflow to process untargeted screening data acquired by liquid chromatography high-resolution mass spectrometry. These tools were subsequently employed to data originating from recycled high-density polyethylene (rHDPE) obtained from milk bottles. A total of 83 compounds were identified, with 66 easily annotated by making use of our in-house MS/MS libraries and the mspcompiler R package. In silico fragmentation combined with data obtained from gas chromatography–mass spectrometry and lists of chemicals related to plastics were used to identify those remaining unknown. A pseudo-multiple reaction monitoring method was also applied to sensitively target and screen the identified chemicals in the samples. Quantification results demonstrated that a good sorting of postconsumer materials and a better recycling technology may be necessary for food contact applications. Removal or reduction of non-volatile substances, such as octocrylene and 2-ethylhexyl-4-methoxycinnamate, is still challenging but vital for the safe use of rHDPE as food contact materials. info:eu-repo/grantAgreement/ES/DGA-FSE/T53-20R info:eu-repo/grantAgreement/ES/MINECO/RTI2018-097805-B-I00 info:eu-repo/semantics/openAccess by http://creativecommons.org/licenses/by/3.0/es/ 6.8 2023 CHEMISTRY, ANALYTICAL 6 / 106 = 0.057 2023 Q1 T1 1.621 2023 Analytical Chemistry 2023 Q1 12.1 2023 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion Vera, P. Universidad de Zaragoza (orcid)0000-0002-8765-4319 Nerín, C. Universidad de Zaragoza (orcid)0000-0003-2685-5739 2009 750 Universidad de Zaragoza Dpto. Química Analítica Área Química Analítica 95, 23 (2023), 8780-8788 Anal. chem. ANALYTICAL CHEMISTRY 0003-2700 2018253 http://zaguan.unizar.es/record/127113/files/texto_completo.pdf Versión publicada 3183229 http://zaguan.unizar.es/record/127113/files/texto_completo.jpg?subformat=icon icon Versión publicada oai:zaguan.unizar.es:127113 articulos driver 2024-11-22-12:08:41 ARTICLE