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首页> 外文OA文献 >Structure prediction of methyoxy-polybrominated diphenyl ethers (MeO-PBDEs) through GC-MS analysis of their corresponding PBDEs
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Structure prediction of methyoxy-polybrominated diphenyl ethers (MeO-PBDEs) through GC-MS analysis of their corresponding PBDEs

机译：甲氧基多溴联苯醚（MeO-PBDEs）的结构预测通过相应的PBDEs的GC-MS分析

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摘要

It is hard to quantify the trace pollutants in the environment without the corresponding reference standards. Structure identifications of unknown organic pollutants are thus of great importance in environmental analysis. As for polybrominated diphenyl ethers (PBDE) with one substituent of methoxyl group, there are 837 congeners, but only 32 standards are commercially available. In this work, an effective method based on gas chromatography coupled with mass spectrometry (GC-MS) was proposed to predict the potential structures of methoxylated polybrominated diphenyl ethers (MeO-PBDEs). The mass fragmentation pattern using SIM mode not only provided the useful information on the substitution position of methoxyl group, the number of Br atoms, but also guaranteed the high sensitivity for trace analysis. Br distribution patterns of the unknown MeO-PBDEs were revealed by a linear regression model with dummy variables which described the retention time relationship between MeO-PBDEs and the corresponding PBDEs on different types of GC columns. This method was successfully used to identify three new MeO-PBDEs metabolites of BDE-28 as 4-MeO-BDE-22, 4'-MeO-BDE-25 and 4-MeO-BDE-31 in the pumpkins. Therefore, the newly developed structure prediction model based on GC-MS behavior is helpful in the evaluation of unknown PBDE metabolites in the environment. (C) 2016 Elsevier B.V. All rights reserved.
机译：没有相应的参考标准，很难量化环境中的痕量污染物。因此，未知有机污染物的结构鉴定在环境分析中非常重要。对于具有一个甲氧基取代基的多溴二苯醚（PBDE），有837种同类物，但只有32种标准品可商购。在这项工作中，提出了一种基于气相色谱-质谱联用（GC-MS）的有效方法来预测甲氧基化多溴联苯醚（MeO-PBDEs）的潜在结构。使用SIM模式的质量裂解模式不仅提供了有关甲氧基取代位置，Br原子数的有用信息，而且还保证了痕量分析的高灵敏度。通过具有虚拟变量的线性回归模型揭示了未知MeO-PBDEs的Br分布模式，该模型描述了MeO-PBDEs与相应的PBDEs在不同类型的GC色谱柱上的保留时间关系。该方法已成功用于鉴定南瓜中BDE-28的三种新的MeO-PBDEs代谢物，即4-MeO-BDE-22、4'-MeO-BDE-25和4-MeO-BDE-31。因此，新开发的基于GC-MS行为的结构预测模型有助于评估环境中未知的PBDE代谢物。 （C）2016 Elsevier B.V.保留所有权利。

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