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Non-targeted screening for contaminants in paper and board food-contact materials using effect-directed analysis and accurate mass spectrometry

机译：使用效果导向分析和精确质谱法非目标地筛查纸和纸板食品接触材料中的污染物

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Due to large knowledge gaps in chemical composition and toxicological data for substances involved, paper and board food-contact materials (P&B FCM) have been emerging as a FCM type of particular concern for consumer safety. This study describes the development of a step-by-step strategy, including extraction, high-performance liquid chromatography (HPLC) fractionation, tentative identification of relevant substances and in vitro testing of selected tentatively identified substances. As a case study, we used two fractions from a recycled pizza box sample which exhibited aryl hydrocarbon receptor (AhR) activity. These fractions were analysed by gas chromatography (GC) and ultra-HPLC (UHPLC) coupled to quadrupole time-of-flight mass spectrometers (QTOF MS) in order tentatively to identify substances. The elemental composition was determined for peaks above a threshold, and compared with entries in a commercial mass spectral library for GC-MS (GC-EI-QTOF MS) analysis and an in-house built library of accurate masses for substances known to be used in P&B packaging for UHPLC-QTOF analysis. Of 75 tentatively identified substances, 15 were initially selected for further testing in vitro; however, only seven were commercially available and subsequently tested in vitro and quantified. Of these seven, the identities of three pigments found in printing inks were confirmed by UHPLC tandem mass spectrometry (QqQ MS/MS). Two pigments had entries in the database, meaning that a material relevant accurate mass database can provide a fast tentative identification. Pure standards of the seven tentatively identified substances were tested in vitro but could not explain a significant proportion of the AhR-response in the extract. Targeted analyses of dioxins and PCBs, both well-known AhR agonists, was performed. However, the dioxins could explain approximately 3% of the activity observed in the pizza box extract indicating that some very AhR active substance(s) still remain to be identified in recycled low quality P&B.
机译：由于涉及物质的化学成分和毒理学数据知识上的巨大空白，纸和纸板食品接触材料（P＆B FCM）已经成为一种特别关注消费者安全的FCM类型。这项研究描述了分步策略的发展，包括提取，高效液相色谱（HPLC）分级分离，相关物质的初步鉴定以及选定的初步鉴定物质的体外测试。作为案例研究，我们使用了来自回收比萨盒样品的两个馏分，这些样品显示出芳烃受体（AhR）活性。这些馏分通过气相色谱（GC）和超高效液相色谱（UHPLC）结合四极杆飞行时间质谱仪（QTOF MS）进行分析，目的是初步鉴定物质。确定了高于阈值的峰的元素组成，并将其与商业质谱库中用于GC-MS（GC-EI-QTOF MS）分析的条目进行比较，并与内部建立的已知已知物质的准确质量库进行比较在P＆B包装中用于UHPLC-QTOF分析。在75种经初步鉴定的物质中，最初选择了15种进行进一步的体外测试；但是，只有七种可商购，随后进行了体外测试和定量。在这七种颜料中，通过UHPLC串联质谱（QqQ MS / MS）确认了在印刷油墨中发现的三种颜料的身份。两种颜料在数据库中都有条目，这意味着与材料相关的准确质量数据库可以提供快速的初步鉴定。在体外测试了七个初步鉴定出的物质的纯标准品，但不能解释提取物中相当大比例的AhR反应。进行了著名的AhR激动剂二恶英和PCB的靶向分析。但是，二恶英可以解释比萨盒提取物中观察到的活性的大约3％，这表明在回收的低质量P＆B中仍有一些非常高的AhR活性物质仍有待确定。

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