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Use of orbitrap-MS/MS and QSAR analyses to estimate mutagenic transformation products of iopamidol generated during ozonation and chlorination


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タイトル: Use of orbitrap-MS/MS and QSAR analyses to estimate mutagenic transformation products of iopamidol generated during ozonation and chlorination
著者: Matsushita, Taku 著作を一覧する
Hashizuka, Masahiro 著作を一覧する
Kuriyama, Taisuke 著作を一覧する
Matsui, Yoshihiko 著作を一覧する
Shirasaki, Nobutaka 著作を一覧する
キーワード: Ames assay
Disinfection by-product
Drinking-water treatment
X-ray contrast medium
発行日: 2016年 4月
出版者: Elsevier
誌名: Chemosphere
巻: 148
開始ページ: 233
終了ページ: 240
出版社 DOI: 10.1016/j.chemosphere.2016.01.037
抄録: The effects of two water purification processes (ozonation, and chlorination after ozonation) on the mutagenicity of a solution containing iopamidol (X-ray contrast medium) were investigated by using the Ames assay. No mutagenicity was observed during ozonation. In contrast, mutagenicity was induced by the ozone-treated iopamidol-containing solution after subsequent chlorination, indicating that mutagenic transformation-products (TPs) were generated. Ten of 70 peaks detected on the LC/MS total ion chromatogram (TIC) of the ozone-treated iopamidol-containing solution after chlorination had a positive correlation (r(2) > 0.6) between their peak areas and the observed mutagenicity, suggesting that TPs detected as these peaks may induce mutagenicity. To narrow down the possible contributors to the observed mutagenicity, we compared the areas of the peaks on the TIC-charts with and without chlorination. Of the ten peaks, six were also detected in the ozone-treated iopamidol-containing solution without chlorination, which did not induce mutagenicity, indicating that these peaks were not related to the observed mutagenicity. Accurate m/z values and MS/MS analysis with an orbitrap MS of the remaining four peaks revealed that two of them represented the same TP in the negative and positive ion modes. The three remaining TPs were assessed in four quantitative structure activity relationship models for predicting Ames mutagenicity. At least one model predicted that two of the three TPs were mutagenic, whereas none of the models predicted that the other TP was a mutagen, suggesting that the former TPs, estimated as N1-acetyl-5-amino-6-chloro-2-iodobenzene-1,3-dicarboxamide and 3-hydroxy-243-[(2-hydroxyethoxy)carbony1]-2,4,6-triiodo-5-nitrobenzoyl}amino)propanoic acid, could be the candidate compounds that contributed to the observed mutagenicity.
Rights: © 2016. This manuscript version is made available under the CC-BY-NC-ND 4.0 license
資料タイプ: article (author version)
出現コレクション:雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

提供者: 松下 拓


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