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

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 the...

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Bibliographic Details
Published in:Analytical chemistry (Washington) 2023-06, Vol.95 (23), p.8780-8788
Main Authors: Su, Qi-Zhi, Vera, Paula, Nerín, Cristina
Format: Article
Language:English
Subjects:
Analytical chemistry
Bottles
Chemical contamination
Chemical pollution
Chemicals
Chemistry
Chromatography
Data acquisition
Food
Food contamination
Fragmentation
Gas chromatography
High density polyethylenes
Libraries
Liquid chromatography
Mass spectrometry
Mass spectroscopy
Monitoring methods
Octocrylene
Plastics
Plastics recycling
Polyethylene
Recycling
Scientific imaging
Screening
Workflow
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Summary: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.
ISSN:0003-2700
1520-6882
DOI:10.1021/acs.analchem.2c05389