10.6084/m9.figshare.3408856.v1
Linda Bengtström
Linda
Bengtström
Anna Kjerstine Rosenmai
Anna Kjerstine
Rosenmai
Xenia Trier
Xenia
Trier
Lisbeth Krüger Jensen
Lisbeth Krüger
Jensen
Kit Granby
Kit
Granby
Anne Marie Vinggaard
Anne
Marie Vinggaard
Malcolm Driffield
Malcolm
Driffield
Jens Højslev Petersen
Jens Højslev
Petersen
Non-targeted screening for contaminants in paper and board food-contact materials using effect-directed analysis and accurate mass spectrometry
Taylor & Francis Group
2016
Food packaging
non-target analysis
high-resolution mass spectrometry
paper and board
effect-directed analysis
aryl hydrocarbon receptor activity
2016-06-01 17:00:06
Dataset
https://tandf.figshare.com/articles/dataset/Non-targeted_screening_for_contaminants_in_paper_and_board_food-contact_materials_using_effect-directed_analysis_and_accurate_mass_spectrometry/3408856
<p>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 <i>in vitro</i> 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 <i>in vitro</i>; however, only seven were commercially available and subsequently tested <i>in vitro</i> 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 <i>in vitro</i> 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.</p>