The risk assessment of chlorinated paraffins (CPs), chemicals of widespread industrial use, is struggling without standardized analytical methods to obtain reliable occurrence data. Indeed, scientists face analytical challenges that hinder the comparability of analytical methods, among them uncontrolled ionization efficiency and lack of quantification standards. In this study, our goal was to investigate potential issues faced when comparing data from different mass spectrometry platforms and quantification methods. First, the injection of the same set of single-chain length standards in three different instrumental mass spectrometry set-ups (liquid chromatography-electrospray-Orbitrap (LC/ESI-HRMS), liquid chromatography-electrospray-time-of-flight (LC/ESI-MS), and gas chromatography-electron capture negative ion-Orbitrap (GC/ECNI-HRMS)) revealed a shift of homologue response patterns even in-between LC/ESI-based set-ups, which was more pronounced for CPs of low chlorination degree. This finding emphasizes the need for a comprehensive description of instrument parameters when publishing occurrence data. Second, the quantification of a data set of samples with four quantification methods showed that quantification at the sum SCCP and MCCP levels presented good comparability, while quantification at the homologue level remained unsatisfactory. In light of those results, we suggest that (i) response pattern comparison should only be performed between similar instrumental set-ups, (ii) experimental chlorination degrees should be used when quantifying according to the %Cl (instead of those provided by the suppliers), and (iii) concentration results should be expressed as the sum of SCCPs and MCCPs primarily, with an indication on the match between samples and quantification standards (for example their chlorine content).

中文翻译：

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使用GC / ECNI-MS和LC / ESI-MS方法应对短链和中链氯化石蜡分析的主要挑战。

没有标准化的分析方法来获得可靠的发生数据，氯化石蜡（CPs）（广泛用于工业的化学药品）的风险评估一直在努力。确实，科学家们面临着分析挑战，这些挑战阻碍了分析方法的可比性，其中包括不受控制的电离效率和缺乏定量标准。在这项研究中，我们的目标是调查比较来自不同质谱平台和定量方法的数据时面临的潜在问题。首先，在三种不同的仪器质谱设置（液相色谱-电喷雾-Orbitrap（LC / ESI-HRMS），液相色谱-电喷雾飞行时间（LC）中注入相同的单链长度标准品/ ESI-MS），气相色谱-电子捕获负离子-轨道分析仪（GC / ECNI-HRMS）揭示了即使在基于LC / ESI的设置之间，同系物响应模式也发生了变化，这对于低氯化度的CP更为明显。这一发现强调了在发布发生数据时需要对仪器参数进行全面描述。其次，使用四种定量方法对样品数据集进行定量显示，总和水平和定量水平的定量表现出良好的可比性，而同系物水平的定量仍然不令人满意。根据这些结果，我们建议（i）响应模式比较只能在相似的仪器设置之间进行，