Institute of Food Safety, Animal Health and Environment "BIOR", Riga, Latvia.
Faculty of Chemistry, University of Latvia, Riga, Latvia.
Food Addit Contam Part A Chem Anal Control Expo Risk Assess. 2020 Apr;37(4):649-664. doi: 10.1080/19440049.2020.1711969. Epub 2020 Feb 7.
A non-target screening strategy was developed for the safety evaluation of potentially hazardous chemicals in paper food contact materials (FCMs). A tentative list of suspect analytes was generated using publicly available FCM substance inventories, the presence of contaminants in paper straws was confirmed by high-resolution Orbitrap mass spectrometry. Data-independent and data-dependent MS and MS/MS results for candidate compounds were processed using a workflow including peak detection by deconvolution, blank subtraction, retention time alignment, formula assignment and fragmentation spectra search against spectral libraries followed by generated spectra annotation. This workflow allowed for the identification of 74 suspect compounds, of which 40 were assigned a high confidence level of detection. A tentative toxicity evaluation for mutagenic and carcinogenic activities was carried out. Using quantitative structure-activity relationship (QSAR) models it was found that two of the detected compounds tested positive for mutagenicity and three for carcinogenicity.
建立了一种非靶向筛选策略，用于评估纸质食品接触材料（FCM）中潜在危险化学品的安全性。使用公开的 FCM 物质清单，结合纸吸管中污染物的存在情况，利用高分辨轨道阱质谱技术来生成暂定的可疑分析物清单。通过使用包括解卷积峰检测、空白扣除、保留时间对齐、公式赋值和碎片谱搜索谱库等步骤的工作流程，对候选化合物的非依赖性和依赖性 MS 和 MS/MS 数据进行处理，然后对生成的谱图进行注释。该工作流程能够识别出 74 种可疑化合物，其中 40 种化合物的检测置信度水平较高。对可疑化合物的致突变和致癌活性进行了暂定的毒性评估。通过定量构效关系（QSAR）模型发现，检测到的两种化合物具有致突变性，三种化合物具有致癌性。
