The health of key species in the Baltic region has been impaired by exposure to anthropogenic hazardous substances (AHSs), which accumulate in organisms and are transferred through food chains. There is, thus, a need for comprehensive characterization of the occurrence and accumulation of AHSs in the ecosystem. In this study, we use a non-target screening (NTS) approach for this purpose. A major challenge in NTS of biological samples is the removal of matrix components such as lipids that may interfere with the detection and identification of compounds of interest. Here, we combine gel permeation chromatography with Florisil^® column fractionation to achieve sufficient lipid removal for gas chromatography–high-resolution mass spectrometry analysis using electron ionization (EI) and electron capture negative ion chemical ionization (ECNI). In addition, we present new data processing workflows designed to systematically find and identify frequently occurring and biomagnifying AHSs, including known, emerging, and new contaminants. Using these workflows, we discovered a wide range of contaminants in tissue samples from blue mussels, fish, and marine mammals, and calculated their biomagnification factors (BMFs). Compounds with BMFs above 1 for herring and at least one marine mammal included legacy chlorinated pollutants (polychlorinated biphenyls, DDTs, chloro-benzenes/cyclohexanes, chlordanes, toxaphenes, dieldrin), polybrominated diphenyl ethers (PBDEs), and brominated biphenyls. However, there were also several halogenated natural products (halogenated methoxylated brominated diphenyl ethers, 1′-methyl-1,2′-bipyrroles, 1,1′-dimethyl-2,2′-bipyrroles, and the halogenated monoterpene mixed halogenated compound 1) as well as the novel flame retardant Dechlorane 602 and several polycyclic aromatic hydrocarbons, terpenoids, and steroids. The legacy pollutants exhibited the expected biomagnification behavior, demonstrating the utility of the unguided data processing workflow.

波罗的海地区主要物种的健康因暴露于人为有害物质 (AHS) 而受损，这些物质会在生物体内积累并通过食物链转移。因此，需要对生态系统中 AHS 的发生和积累进行综合表征。在本研究中，我们为此使用了非目标筛选 (NTS) 方法。生物样品 NTS 的一个主要挑战是去除基质成分，如脂质，这些成分可能会干扰目标化合物的检测和鉴定。在这里，我们将凝胶渗透色谱与 Florisil ^®相结合使用电子电离 (EI) 和电子捕获负离子化学电离 (ECNI) 进行气相色谱-高分辨率质谱分析时，柱分级分离以实现足够的脂质去除。此外，我们提出了新的数据处理工作流程，旨在系统地发现和识别经常发生和生物放大的 AHS，包括已知的、新出现的和新的污染物。使用这些工作流程，我们在蓝贻贝、鱼类和海洋哺乳动物的组织样本中发现了多种污染物，并计算了它们的生物放大系数 (BMF)。鲱鱼和至少一种海洋哺乳动物的 BMF 高于 1 的化合物包括遗留氯化污染物（多氯联苯、滴滴涕、氯苯/环己烷、氯丹、毒杀芬、狄氏剂）、多溴二苯醚 (PBDE)、和溴化联苯。然而，也有几种卤化天然产物（卤化甲氧基溴化二苯醚、1'-甲基-1,2'-联吡咯、1,1'-二甲基-2,2'-联吡咯和卤化单萜混合卤化化合物1 ) 以及新型阻燃剂 Dechlorane 602 和几种多环芳烃、萜类化合物和类固醇。遗留污染物表现出预期的生物放大行为，证明了非引导数据处理工作流程的实用性。和卤代单萜混合卤代化合物1)以及新型阻燃剂Dechlorane 602和几种多环芳烃、萜类和类固醇。遗留污染物表现出预期的生物放大行为，证明了非引导数据处理工作流程的实用性。和卤代单萜混合卤代化合物1)以及新型阻燃剂Dechlorane 602和几种多环芳烃、萜类和类固醇。遗留污染物表现出预期的生物放大行为，证明了非引导数据处理工作流程的实用性。