title: Structure prediction of methyoxy-polybrominated diphenyl ethers (MeO-PBDEs) through GC-MS analysis of their corresponding PBDEs.
abstract: 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.
authors.affiliation: State Key Laboratory of Environmental Chemistry and Ecotoxicology, Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences, P.O. Box 2871, Beijing 100085, China; College of Resources and Environment, University of Chinese Academy of Sciences, Beijing 100049, China.
authors.forename: Miao
authors.initials: M
authors.lastname: Yu
authors.affiliation: State Key Laboratory of Environmental Chemistry and Ecotoxicology, Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences, P.O. Box 2871, Beijing 100085, China; College of Resources and Environment, University of Chinese Academy of Sciences, Beijing 100049, China. Electronic address: liujy@rcees.ac.cn.
authors.forename: Jiyan
authors.initials: J
authors.lastname: Liu
authors.affiliation: MTM Research Centre, School of Science and Technology, Örebro University, Örebro, Sweden.
authors.forename: Thanh
authors.initials: T
authors.lastname: Wang
authors.affiliation: State Key Laboratory of Environmental Chemistry and Ecotoxicology, Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences, P.O. Box 2871, Beijing 100085, China; College of Resources and Environment, University of Chinese Academy of Sciences, Beijing 100049, China.
authors.forename: Aiqian
authors.initials: A
authors.lastname: Zhang
authors.affiliation: State Key Laboratory of Environmental Chemistry and Ecotoxicology, Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences, P.O. Box 2871, Beijing 100085, China; College of Resources and Environment, University of Chinese Academy of Sciences, Beijing 100049, China.
authors.forename: Yawei
authors.initials: Y
authors.lastname: Wang
authors.affiliation: State Key Laboratory of Environmental Chemistry and Ecotoxicology, Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences, P.O. Box 2871, Beijing 100085, China; College of Resources and Environment, University of Chinese Academy of Sciences, Beijing 100049, China.
authors.forename: Qunfang
authors.initials: Q
authors.lastname: Zhou
authors.affiliation: State Key Laboratory of Environmental Chemistry and Ecotoxicology, Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences, P.O. Box 2871, Beijing 100085, China; College of Resources and Environment, University of Chinese Academy of Sciences, Beijing 100049, China.
authors.forename: Guibin
authors.initials: G
authors.lastname: Jiang
mesh_terms: D028464:Cucurbita / Q000378:metabolism; D004785:Environmental Pollutants / Q000032:analysis / Q000737:chemistry* / Q000378:metabolism; D008401:Gas Chromatography-Mass Spectrometry; D055768:Halogenated Diphenyl Ethers / Q000737:chemistry* / Q000378:metabolism; D057230:Limit of Detection
chemical_list: D004785:Environmental Pollutants; D055768:Halogenated Diphenyl Ethers
keywords: GC–MS; MeO-PBDEs; Metabolism; PBDEs; Structure identification