PMID- 31182229
OWN - NLM
STAT- MEDLINE
DCOM- 20200219
LR  - 20201101
IS  - 1873-6750 (Electronic)
IS  - 0160-4120 (Print)
IS  - 0160-4120 (Linking)
VI  - 132
DP  - 2019 Nov
TI  - Compositional space: A guide for environmental chemists on the identification of 
      persistent and bioaccumulative organics using mass spectrometry.
PG  - 104808
LID - S0160-4120(18)33115-5 [pii]
LID - 10.1016/j.envint.2019.05.002 [doi]
AB  - Since 2001, twenty-eight halogenated groups of persistent organic pollutants 
      (POPs) have been banned or restricted by the Stockholm Convention. Identifying 
      new POPs among the hundreds of thousands of anthropogenic chemicals is a major 
      challenge that is increasingly being met by state-of-the-art mass spectrometry 
      (MS). The first step to identification of a contaminant molecule (M) is the 
      determination of the type and number of its constituent elements, viz. its 
      elemental composition, from mass-to-charge (m/z) measurements and ratios of 
      isotopic peaks (M + 1, M + 2 etc.). Not every combination of elements is 
      possible. Boundaries exist in compositional space that divides feasible and 
      improbable compositions as well as different chemical classes. This study 
      explores the compositional space boundaries of persistent and bioaccumulative 
      organics. A set of ~305,134 compounds (PubChem) was used to visualize the 
      compositional space occupied by F, Cl, and Br compounds, as defined by m/z and 
      isotope ratios. Persistent bioaccumulative organics, identified by in silico 
      screening of 22,049 commercial chemicals, reside in more constrained regions 
      characterized by a higher degree of halogenation. In contrast, boundaries 
      surrounding non-halogenated chemicals could not be defined. Finally, a script 
      tool (R code) was developed to select potential POPs from high resolution MS 
      data. When applied to household dust (SRM 2585), this approach resulted in the 
      discovery of previously unknown chlorofluoro flame retardants.
CI  - Crown Copyright (c) 2019. Published by Elsevier Ltd. All rights reserved.
FAU - Zhang, Xianming
AU  - Zhang X
AD  - Ontario Ministry of the Environment, Conservation and Parks, 125 Resources Road, 
      Toronto M9P 3V6, Canada.
FAU - Di Lorenzo, Robert A
AU  - Di Lorenzo RA
AD  - Mouse Imaging Centre, Hospital for Sick Children, 25 Orde Street, Toronto M5T 
      3H7, Canada.
FAU - Helm, Paul A
AU  - Helm PA
AD  - Ontario Ministry of the Environment, Conservation and Parks, 125 Resources Road, 
      Toronto M9P 3V6, Canada.
FAU - Reiner, Eric J
AU  - Reiner EJ
AD  - Ontario Ministry of the Environment, Conservation and Parks, 125 Resources Road, 
      Toronto M9P 3V6, Canada.
FAU - Howard, Philip H
AU  - Howard PH
AD  - SRC, Environmental Science Center, 6502 Round Pond Road, North Syracuse, New 
      York, United States of America.
FAU - Muir, Derek C G
AU  - Muir DCG
AD  - Canada Centre for Inland Waters, Environment and Climate Change Canada, 867 
      Lakeshore Rd., Burlington, ON L7S 1A1, Canada.
FAU - Sled, John G
AU  - Sled JG
AD  - Mouse Imaging Centre, Hospital for Sick Children, 25 Orde Street, Toronto M5T 
      3H7, Canada.
FAU - Jobst, Karl J
AU  - Jobst KJ
AD  - Ontario Ministry of the Environment, Conservation and Parks, 125 Resources Road, 
      Toronto M9P 3V6, Canada; Department of Chemistry and Chemical Biology, McMaster 
      University, 1280 Main St. W., Hamilton L8S 4M1, Canada. Electronic address: 
      Karl.Jobst@Ontario.ca.
LA  - eng
GR  - U01 HD087177/HD/NICHD NIH HHS/United States
PT  - Journal Article
PT  - Research Support, N.I.H., Extramural
DEP - 20190608
PL  - Netherlands
TA  - Environ Int
JT  - Environment international
JID - 7807270
RN  - 0 (Dust)
RN  - 0 (Environmental Pollutants)
RN  - 0 (Flame Retardants)
SB  - IM
MH  - Air Pollution, Indoor
MH  - Dust/analysis
MH  - Environmental Monitoring
MH  - Environmental Pollutants/*analysis
MH  - Flame Retardants/*analysis
MH  - Halogenation
MH  - Humans
MH  - *Mass Spectrometry
PMC - PMC6754779
MID - NIHMS1531452
OTO - NOTNLM
OT  - Chemical space
OT  - Environmental mass spectrometry
OT  - Flame retardants
OT  - Nontargeted screening
OT  - Persistent organic pollutants
EDAT- 2019/06/12 06:00
MHDA- 2020/02/20 06:00
PMCR- 2020/11/01
CRDT- 2019/06/12 06:00
PHST- 2018/12/15 00:00 [received]
PHST- 2019/04/11 00:00 [revised]
PHST- 2019/05/02 00:00 [accepted]
PHST- 2019/06/12 06:00 [pubmed]
PHST- 2020/02/20 06:00 [medline]
PHST- 2019/06/12 06:00 [entrez]
PHST- 2020/11/01 00:00 [pmc-release]
AID - S0160-4120(18)33115-5 [pii]
AID - 10.1016/j.envint.2019.05.002 [doi]
PST - ppublish
SO  - Environ Int. 2019 Nov;132:104808. doi: 10.1016/j.envint.2019.05.002. Epub 2019 
      Jun 8.