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DOI10.1016/j.envint.2015.12.008
Linking high resolution mass spectrometry data with exposure and toxicity forecasts to advance high-throughput environmental monitoring
Rager, Julia E.1; Strynar, Mark J.2; Liang, Shuang1; McMahen, Rebecca L.1; Richard, Ann M.3; Grulke, Christopher M.4; Wambaugh, John F.3; Isaacs, Kristin K.2; Judson, Richard3; Williams, Antony J.3; Sobus, Jon R.2
发表日期2016-03-01
ISSN0160-4120
卷号88页码:269-280
英文摘要

There is a growing need in the field of exposure science for monitoring methods that rapidly screen environmental media for suspect contaminants. Measurement and analysis platforms, based on high resolution mass spectrometry (HRMS), now exist to meet this need. Here we describe results of a study that links HRMS data with exposure predictions from the U.S. EPA's ExpoCast (TM) program and in vitro bioassay data from the U.S. interagency Tox21 consortium. Vacuum dust samples were collected from 56 households across the U.S. as part of the American Healthy Homes Survey (AHHS). Sample extracts were analyzed using liquid chromatography time-of-flight mass spectrometry (LC-TOF/MS) with electrospray ionization. On average, approximately 2000 molecular features were identified per sample (based on accurate mass) in negative ion mode, and 3000 in positive ion mode. Exact mass, isotope distribution, and isotope spacing were used to match molecular features with a unique listing of chemical formulas extracted from EPA's Distributed Structure-Searchable Toxicity (DSSTox) database. A total of 978 DSSTox formulas were consistent with the dust LC-TOF/molecular feature data (match score >= 90); these formulas mapped to 3228 possible chemicals in the database. Correct assignment of a unique chemical to a given formula required additional validation steps. Each suspect chemical was prioritized for follow-up confirmation using abundance and detection frequency results, along with exposure and bioactivity estimates from ExpoCast and Tox21, respectively. Chemicals with elevated exposure and/or toxicity potential were further examined using a mixture of 100 chemical standards. A total of 33 chemicals were confirmed present in the dust samples by formula and retention time match; nearly half of these do not appear to have been associated with house dust in the published literature. Chemical matches found in at least 10 of the 56 dust samples include Piperine, N,N-Diethyl-m-toluamide (DEET), Triclocarban, Diethyl phthalate (DEP), Propylparaben, Methylparaben, Tris(1,3-dichloro-2-propyl)phosphate (TDCPP), and Nicotine. This study demonstrates a novel suspect screening methodology to prioritize chemicals of interest for subsequent targeted analysis. The methods described here rely on strategic integration of available public resources and should be considered in future non-targeted and suspect screening assessments of environmental and biological media. Published by Elsevier Ltd. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).


英文关键词Non-targeted;Suspect screening;Exposome;ExpoCast;ToxCast;Dust
语种英语
WOS记录号WOS:000371359300034
来源期刊ENVIRONMENT INTERNATIONAL
来源机构美国环保署
文献类型期刊论文
条目标识符http://gcip.llas.ac.cn/handle/2XKMVOVA/57112
作者单位1.109 TW Alexander Dr, Res Triangle Pk, NC 27709 USA;
2.US EPA, Off Res & Dev, Natl Exposure Res Lab, 109 TW Alexander Dr, Res Triangle Pk, NC 27709 USA;
3.US EPA, Off Res & Dev, Natl Ctr Computat Toxicol, 109 TW Alexander Dr, Res Triangle Pk, NC 27709 USA;
4.Lockheed Martin, 109 TW Alexander Dr, Res Triangle Pk, NC 27709 USA
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GB/T 7714
Rager, Julia E.,Strynar, Mark J.,Liang, Shuang,et al. Linking high resolution mass spectrometry data with exposure and toxicity forecasts to advance high-throughput environmental monitoring[J]. 美国环保署,2016,88:269-280.
APA Rager, Julia E..,Strynar, Mark J..,Liang, Shuang.,McMahen, Rebecca L..,Richard, Ann M..,...&Sobus, Jon R..(2016).Linking high resolution mass spectrometry data with exposure and toxicity forecasts to advance high-throughput environmental monitoring.ENVIRONMENT INTERNATIONAL,88,269-280.
MLA Rager, Julia E.,et al."Linking high resolution mass spectrometry data with exposure and toxicity forecasts to advance high-throughput environmental monitoring".ENVIRONMENT INTERNATIONAL 88(2016):269-280.
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