%0 Journal Article
%A Pena-Abaurrea, Miren
%A Jobst, Karl J.
%A Ruffolo, Ralph
%A Shen, Li
%A McCrindle, Robert
%A Helm, Paul A.
%A Reiner, Eric J.
%D 2014
%T Identification of Potential Novel Bioaccumulative
and Persistent Chemicals in Sediments from Ontario (Canada) Using
Scripting Approaches with GC×GC-TOF MS Analysis
%U https://acs.figshare.com/articles/journal_contribution/Identification_of_Potential_Novel_Bioaccumulative_and_Persistent_Chemicals_in_Sediments_from_Ontario_Canada_Using_Scripting_Approaches_with_GC_GC_TOF_MS_Analysis/2262925
%R 10.1021/es5018152.s001
%2 https://ndownloader.figshare.com/files/3898921
%K Ontario
%K decachlorinated dechlorane analogs
%K Potential Novel Bioaccumulative
%K script
%K 12H
%K Relative peak abundances
%K POP
%K chemical
%K identification
%K undecachlorinated dechlorane species
%K resolution mass spectrometry
%K GC
%K compound
%K C 18H
%K isotope cluster pattern
%K prioritizing sample processing
%K MS
%K sediment
%X This work describes a single and
fast approach using a filtering
script as a means of prioritizing sample processing of data acquired
by GC×GC-TOF MS for the identification of potentially novel persistent
and bioaccumulative halogenated chemicals. The proposed script is
based on the recognition of a generic halogenated isotope cluster
pattern that allows for the simultaneous detection of chlorinated,
brominated, or mixed halogen-substituted compounds in a single classification.
Once developed, the script was applied to the identification of organohalogens
in stream sediments collected across the southern region of Ontario
(Canada). Classified peaks were first compared with available analytical
standards and reference libraries to confirm the known chemicals.
Unknown potential persistent organic pollutants (POPs) were evaluated
for occurrence within the samples and high resolution mass spectrometry
was used in order to identify some of the most prevalent compounds
in the samples and resulting in the identification of three decachlorinated
dechlorane analogs (C18H14Cl10),
two undecachlorinated dechlorane species (C18H13Cl11), and a novel mixed chloro/bromo-carbazole (C12H5NCl2Br2) in a number of
sediments analyzed. Relative peak abundances of these unknown halogenated
compounds were in the same order of magnitude or slightly higher than
levels observed for conventional POPs detected in the samples.
%I ACS Publications