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Elucidation of non-intentionally added substances migrating from polyester-polyurethane lacquers using automated LC-HRMS data processing
Analytical and Bioanalytical Chemistry ( IF 4.3 ) Pub Date : 2018-03-08 , DOI: 10.1007/s00216-018-0968-z
Elsa Omer , Ronan Cariou , Gérald Remaud , Yann Guitton , Hélène Germon , Paul Hill , Gaud Dervilly-Pinel , Bruno Le Bizec

An untargeted strategy aiming at identifying non-intentionally added substances (NIAS) migrating from coatings was developed. This innovative approach was applied to two polyester-polyurethane lacquers, for which suppliers previously provided the identity of the monomers involved. Lacquers were extracted with acetonitrile and analyzed by liquid chromatography-high resolution mass spectrometry (LC-HRMS). Data, acquired in the full scan mode, were processed using an open-source R-environment (xcms and CAMERA packages) to list the detected features and deconvolute them in groups related to individual compounds. The most intense groups, accounting for more than 85% of cumulated feature intensities, were then investigated. A homemade database, populated with predicted polyester oligomer combinations from a relevant selection of diols and diacids, enabled highlighting the presence of 14 and 17 cyclic predicted polyester oligomers in the two lacquers, including three mutual combinations explained by common known monomers. Combination hypotheses were strengthened by chromatographic considerations and by the investigation of fragmentation patterns. Regarding unpredicted migrating substances, four monomers were hypothesised to explain several polyester or caprolactam oligomer series. Finally, considering both predicted and tentatively elucidated unpredicted oligomers, it was possible to assign hypotheses to features representing up to 82% and 90% of the cumulated intensities in the two lacquers, plus 9% and 3% (respectively) originating from the procedural blank.

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Graphical abstract

Elucidation of non-intentionally added substances



中文翻译:

使用自动LC-HRMS数据处理来阐明从聚酯-聚氨酯漆中迁移出来的非有意添加的物质

制定了旨在识别从涂料迁移的非故意添加物质(NIAS)的非针对性策略。此创新方法已应用于两种聚酯-聚氨酯清漆,供应商此前已为其提供了所涉及单体的标识。漆用乙腈萃取,并通过液相色谱-高分辨率质谱法(LC-HRMS)进行分析。使用开源R环境(xcmsCAMERA)处理以全扫描模式获取的数据。软件包)以列出检测到的特征,并在与单个化合物相关的组中对其进行去卷积。然后调查了最密集的组,这些组占累积特征强度的85%以上。一个自制的数据库,其中填充了来自有关二醇和二酸的相关选择的预测聚酯低聚物组合,可以突出显示两种漆料中14和17环状预测聚酯低聚物的存在,其中包括三种常见组合,用常见的已知单体解释。色谱分析和碎片图谱研究加强了组合假说。关于不可预测的迁移物质,假设使用四种单体来解释几种聚酯或己内酰胺低聚物系列。最后,

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图形概要

阐明非故意添加的物质

更新日期:2018-03-08
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