A Fast and Automated Strategy for the Identification and Risk Assessment of Unknown Substances (IAS/NIAS) in Plastic Food Contact Materials by GC-Q-Orbitrap HRMS: Recycled LDPE as a Proof-of-Concept

A fast and automated approach has been developed for the tentative identification and risk assessment of unknown substances in plastic food contact materials (FCM) by GC-Q-Orbitrap HRMS. The proposed approach combines GC-HRMS full scan data acquisition coupled to Compound Discoverer™ 3.2 software fo...

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Autores principales:	Pablo Miralles, Vicent Yusà, Adriana Pineda, Clara Coscollà
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	food contact materials gas chromatography high-resolution mass spectrometry low-density polyethylene non-intentionally added substances untargeted analysis Chemical technology TP1-1185
Acceso en línea:	https://doaj.org/article/f32577f40d8342bb95a3d320059df9e0
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spelling	oai:doaj.org-article:f32577f40d8342bb95a3d320059df9e02021-11-25T19:08:04ZA Fast and Automated Strategy for the Identification and Risk Assessment of Unknown Substances (IAS/NIAS) in Plastic Food Contact Materials by GC-Q-Orbitrap HRMS: Recycled LDPE as a Proof-of-Concept10.3390/toxics91102832305-6304https://doaj.org/article/f32577f40d8342bb95a3d320059df9e02021-11-01T00:00:00Zhttps://www.mdpi.com/2305-6304/9/11/283https://doaj.org/toc/2305-6304A fast and automated approach has been developed for the tentative identification and risk assessment of unknown substances in plastic food contact materials (FCM) by GC-Q-Orbitrap HRMS. The proposed approach combines GC-HRMS full scan data acquisition coupled to Compound Discoverer™ 3.2 software for automated data processing and compound identification. To perform the tentative identification of the detected features, a restrictive set of identification criteria was used, including matching with the NIST Mass Spectral Library, exact mass of annotated fragments, and retention index calculation. After the tentative identification, a risk assessment of the identified substances was performed by using the threshold of toxicological concern (TTC) approach. This strategy has been applied to recycled low-density polyethylene (LDPE), which could be used as FCM, as a proof-of-concept demonstration. In the analyzed sample, 374 features were detected, of which 83 were tentatively identified after examination of the identification criteria. Most of these were additives, such as plasticizers, used in a wide variety of plastic applications, oligomers of LDPE, and substances with chemical, industrial, or cosmetic applications. The risk assessment was performed and, according to the TTC approach, the obtained results showed that there was no risk associated with the release of the identified substances. However, complementary studies related to the toxicity of the unidentified substances and the potential mixture toxicity (cocktail effects) should be conducted in parallel using bioassays.Pablo MirallesVicent YusàAdriana PinedaClara CoscollàMDPI AGarticlefood contact materialsgas chromatographyhigh-resolution mass spectrometrylow-density polyethylenenon-intentionally added substancesuntargeted analysisChemical technologyTP1-1185ENToxics, Vol 9, Iss 283, p 283 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	food contact materials gas chromatography high-resolution mass spectrometry low-density polyethylene non-intentionally added substances untargeted analysis Chemical technology TP1-1185
spellingShingle	food contact materials gas chromatography high-resolution mass spectrometry low-density polyethylene non-intentionally added substances untargeted analysis Chemical technology TP1-1185 Pablo Miralles Vicent Yusà Adriana Pineda Clara Coscollà A Fast and Automated Strategy for the Identification and Risk Assessment of Unknown Substances (IAS/NIAS) in Plastic Food Contact Materials by GC-Q-Orbitrap HRMS: Recycled LDPE as a Proof-of-Concept
description	A fast and automated approach has been developed for the tentative identification and risk assessment of unknown substances in plastic food contact materials (FCM) by GC-Q-Orbitrap HRMS. The proposed approach combines GC-HRMS full scan data acquisition coupled to Compound Discoverer™ 3.2 software for automated data processing and compound identification. To perform the tentative identification of the detected features, a restrictive set of identification criteria was used, including matching with the NIST Mass Spectral Library, exact mass of annotated fragments, and retention index calculation. After the tentative identification, a risk assessment of the identified substances was performed by using the threshold of toxicological concern (TTC) approach. This strategy has been applied to recycled low-density polyethylene (LDPE), which could be used as FCM, as a proof-of-concept demonstration. In the analyzed sample, 374 features were detected, of which 83 were tentatively identified after examination of the identification criteria. Most of these were additives, such as plasticizers, used in a wide variety of plastic applications, oligomers of LDPE, and substances with chemical, industrial, or cosmetic applications. The risk assessment was performed and, according to the TTC approach, the obtained results showed that there was no risk associated with the release of the identified substances. However, complementary studies related to the toxicity of the unidentified substances and the potential mixture toxicity (cocktail effects) should be conducted in parallel using bioassays.
format	article
author	Pablo Miralles Vicent Yusà Adriana Pineda Clara Coscollà
author_facet	Pablo Miralles Vicent Yusà Adriana Pineda Clara Coscollà
author_sort	Pablo Miralles
title	A Fast and Automated Strategy for the Identification and Risk Assessment of Unknown Substances (IAS/NIAS) in Plastic Food Contact Materials by GC-Q-Orbitrap HRMS: Recycled LDPE as a Proof-of-Concept
title_short	A Fast and Automated Strategy for the Identification and Risk Assessment of Unknown Substances (IAS/NIAS) in Plastic Food Contact Materials by GC-Q-Orbitrap HRMS: Recycled LDPE as a Proof-of-Concept
title_full	A Fast and Automated Strategy for the Identification and Risk Assessment of Unknown Substances (IAS/NIAS) in Plastic Food Contact Materials by GC-Q-Orbitrap HRMS: Recycled LDPE as a Proof-of-Concept
title_fullStr	A Fast and Automated Strategy for the Identification and Risk Assessment of Unknown Substances (IAS/NIAS) in Plastic Food Contact Materials by GC-Q-Orbitrap HRMS: Recycled LDPE as a Proof-of-Concept
title_full_unstemmed	A Fast and Automated Strategy for the Identification and Risk Assessment of Unknown Substances (IAS/NIAS) in Plastic Food Contact Materials by GC-Q-Orbitrap HRMS: Recycled LDPE as a Proof-of-Concept
title_sort	fast and automated strategy for the identification and risk assessment of unknown substances (ias/nias) in plastic food contact materials by gc-q-orbitrap hrms: recycled ldpe as a proof-of-concept
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/f32577f40d8342bb95a3d320059df9e0
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A Fast and Automated Strategy for the Identification and Risk Assessment of Unknown Substances (IAS/NIAS) in Plastic Food Contact Materials by GC-Q-Orbitrap HRMS: Recycled LDPE as a Proof-of-Concept

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