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3230102 
Journal Article 
Linking high resolution mass spectrometry data with exposure and toxicity forecasts to advance high-throughput environmental monitoring 
Rager, JE; Strynar, MJ; Liang, S; Mcmahen, RL; Richard, A; Grulke, CM; Wambaugh, JF; Isaacs, KK; Judson, R; Williams, AJ; Sobus, J 
2016 
Yes 
Environment International
ISSN: 0160-4120
EISSN: 1873-6750 
88 
269-280 
English 
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/). 
Non-targeted; Suspect screening; Exposome; ExpoCast; ToxCast; Dust 
IRIS
• Dibutyl Phthalate (DBP)
     Database Searches
          Litsearch Jan 2016 - July 2016
               Pubmed
     Excluded: No Primary Data on Health Effects
          Measurement methods
• Diethyl phthalate (DEP)
     Database searches
          Jun 2016 update
               Pubmed
               Web of Science
          Jan 2017 update
               Prior search overlap
               Web of Science
          Jan 2020 update
               PubMed
               Web of Science
     Excluded: No Primary Data on Health Effects
          Exposure levels
• Phthalates – Targeted Search for Epidemiological Studies
     Source – all searches
          Pubmed
          WOS
     Excluded
     Source - Jun 2016 Update (Private)
          Pubmed
          WOS
     Source - Dec 2016 Update (Private)
          Pubmed
          WOS