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

Su, Q. ; Vera, P. (Universidad de Zaragoza) ; Nerín, C. (Universidad de Zaragoza)

Resumen: 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.

Idioma: Inglés

DOI: 10.1021/acs.analchem.2c05389

Año: 2023

Publicado en: ANALYTICAL CHEMISTRY 95, 23 (2023), 8780-8788
ISSN: 0003-2700

Factor impacto JCR: 6.8 (2023)

Categ. JCR: CHEMISTRY, ANALYTICAL rank: 6 / 106 = 0.057 (2023) - Q1 - T1

Factor impacto CITESCORE: 12.1 - Analytical Chemistry (Q1)

Factor impacto SCIMAGO: 1.621 - Analytical Chemistry (Q1)

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

Tipo y forma: Article (Published version)

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