The strength in numbers: comprehensive characterization of house dust using complementary mass spectrometric techniques

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Abstract

Untargeted analysis of a composite house dust sample has been performed as part of a collaborative effort to evaluate the progress in the field of suspect and nontarget screening and build an extensive database of organic indoor environment contaminants. Twenty-one participants reported results that were curated by the organizers of the collaborative trial. In total, nearly 2350 compounds were identified (18%) or tentatively identified (25% at confidence level 2 and 58% at confidence level 3), making the collaborative trial a success. However, a relatively small share (37%) of all compounds were reported by more than one participant, which shows that there is plenty of room for improvement in the field of suspect and nontarget screening. An even a smaller share (5%) of the total number of compounds were detected using both liquid chromatography–mass spectrometry (LC-MS) and gas chromatography–mass spectrometry (GC-MS). Thus, the two MS techniques are highly complementary. Most of the compounds were detected using LC with electrospray ionization (ESI) MS and comprehensive 2D GC (GC×GC) with atmospheric pressure chemical ionization (APCI) and electron ionization (EI), respectively. Collectively, the three techniques accounted for more than 75% of the reported compounds. Glycols, pharmaceuticals, pesticides, and various biogenic compounds dominated among the compounds reported by LC-MS participants, while hydrocarbons, hydrocarbon derivatives, and chlorinated paraffins and chlorinated biphenyls were primarily reported by GC-MS participants. Plastics additives, flavor and fragrances, and personal care products were reported by both LC-MS and GC-MS participants. It was concluded that the use of multiple analytical techniques was required for a comprehensive characterization of house dust contaminants. Further, several recommendations are given for improved suspect and nontarget screening of house dust and other indoor environment samples, including the use of open-source data processing tools. One of the tools allowed provisional identification of almost 500 compounds that had not been reported by participants.

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The online version of this article (10.1007/s00216-019-01615-6) contains supplementary material, which is available to authorized users.

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Most cited references 49

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Phosphorus flame retardants: properties, production, environmental occurrence, toxicity and analysis.

Ike van der Veen, Jacob de Boer (2012)

Since the ban on some brominated flame retardants (BFRs), phosphorus flame retardants (PFRs), which were responsible for 20% of the flame retardant (FR) consumption in 2006 in Europe, are often proposed as alternatives for BFRs. PFRs can be divided in three main groups, inorganic, organic and halogen containing PFRs. Most of the PFRs have a mechanism of action in the solid phase of burning materials (char formation), but some may also be active in the gas phase. Some PFRs are reactive FRs, which means they are chemically bound to a polymer, whereas others are additive and mixed into the polymer. The focus of this report is limited to the PFRs mentioned in the literature as potential substitutes for BFRs. The physico-chemical properties, applications and production volumes of PFRs are given. Non-halogenated PFRs are often used as plasticisers as well. Limited information is available on the occurrence of PFRs in the environment. For triphenyl phosphate (TPhP), tricresylphosphate (TCP), tris(2-chloroethyl)phosphate (TCEP), tris(chloropropyl)phosphate (TCPP), tris(1,3-dichloro-2-propyl)phosphate (TDCPP), and tetrekis(2-chlorethyl)dichloroisopentyldiphosphate (V6) a number of studies have been performed on their occurrence in air, water and sediment, but limited data were found on their occurrence in biota. Concentrations found for these PFRs in air were up to 47 μg m(-3), in sediment levels up to 24 mg kg(-1) were found, and in surface water concentrations up to 379 ng L(-1). In all these matrices TCPP was dominant. Concentrations found in dust were up to 67 mg kg(-1), with TDCPP being the dominant PFR. PFR concentrations reported were often higher than polybrominated diphenylether (PBDE) concentrations, and the human exposure due to PFR concentrations in indoor air appears to be higher than exposure due to PBDE concentrations in indoor air. Only the Cl-containing PFRs are carcinogenic. Other negative human health effects were found for Cl-containing PFRs as well as for TCP, which suggest that those PFRs would not be suitable alternatives for BFRs. TPhP, diphenylcresylphosphate (DCP) and TCP would not be suitable alternatives either, because they are considered to be toxic to (aquatic) organisms. Diethylphosphinic acid is, just like TCEP, considered to be very persistent. From an environmental perspective, resorcinol-bis(diphenylphosphate) (RDP), bisphenol-A diphenyl phosphate (BADP) and melamine polyphosphate, may be suitable good substitutes for BFRs. Information on PFR analysis in air, water and sediment is limited to TCEP, TCPP, TPhP, TCP and some other organophosphate esters. For air sampling passive samplers have been used as well as solid phase extraction (SPE) membranes, SPE cartridges, and solid phase micro-extraction (SPME). For extraction of PFRs from water SPE is recommended, because this method gives good recoveries (67-105%) and acceptable relative standard deviations (RSDs) (<20%), and offers the option of on-line coupling with a detection system. For the extraction of PFRs from sediment microwave-assisted extraction (MAE) is recommended. The recoveries (78-105%) and RSDs (3-8%) are good and the method is faster and requires less solvent compared to other methods. For the final instrumental analysis of PFRs, gas chromatography-flame photometric detection (GC-FPD), GC-nitrogen-phosphorus detection (NPD), GC-atomic emission detection (AED), GC-mass spectrometry (MS) as well as liquid chromatography (LC)-MS/MS and GC-Inductively-coupled plasma-MS (ICP-MS) are used. GC-ICP-MS is a promising method, because it provides much less complex chromatograms while offering the same recoveries and limits of detection (LOD) (instrumental LOD is 5-10 ng mL(-1)) compared to GC-NPD and GC-MS, which are frequently used methods for PFR analysis. GC-MS offers a higher selectivity than GC-NPD and the possibility of using isotopically labeled compounds for quantification. Copyright © 2012 Elsevier Ltd. All rights reserved.

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What are the sources of exposure to eight frequently used phthalic acid esters in Europeans?

Matthias Wormuth, Martin Scheringer, Meret Vollenweider … (2006)

Phthalic acid esters (phthalates) are used as plasticizers in numerous consumer products, commodities, and building materials. Consequently, phthalates are found in human residential and occupational environments in high concentrations, both in air and in dust. Phthalates are also ubiquitous food and environmental contaminants. An increasing number of studies sampling human urine reveal the ubiquitous phthalate exposure of consumers in industrialized countries. At the same time, recent toxicological studies have demonstrated the potential of the most important phthalates to disturb the human hormonal system and human sexual development and reproduction. Additionally, phthalates are suspected to trigger asthma and dermal diseases in children. To find the important sources of phthalates in Europeans, a scenario-based approach is applied here. Scenarios representing realistic exposure situations are generated to calculate the age-specific range in daily consumer exposure to eight phthalates. The scenarios demonstrate that exposure of infant and adult consumers is caused by different sources in many cases. Infant consumers experience significantly higher daily exposure to phthalates in relation to their body weight than older consumers. The use of consumer products and different indoor sources dominate the exposure to dimethyl, diethyl, benzylbutyl, diisononyl, and diisodecyl phthalates, whereas food has a major influence on the exposure to diisobutyl, dibutyl, and di-2-ethylhexyl phthalates. The scenario-based approach chosen in the present study provides a link between the knowledge on emission sources of phthalates and the concentrations of phthalate metabolites found in human urine.

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CFM-ID: a web server for annotation, spectrum prediction and metabolite identification from tandem mass spectra

Felicity Allen, Allison Pon, Michael Wilson … (2014)

CFM-ID is a web server supporting three tasks associated with the interpretation of tandem mass spectra (MS/MS) for the purpose of automated metabolite identification: annotation of the peaks in a spectrum for a known chemical structure; prediction of spectra for a given chemical structure and putative metabolite identification—a predicted ranking of possible candidate structures for a target spectrum. The algorithms used for these tasks are based on Competitive Fragmentation Modeling (CFM), a recently introduced probabilistic generative model for the MS/MS fragmentation process that uses machine learning techniques to learn its parameters from data. These algorithms have been extensively tested on multiple datasets and have been shown to out-perform existing methods such as MetFrag and FingerId. This web server provides a simple interface for using these algorithms and a graphical display of the resulting annotations, spectra and structures. CFM-ID is made freely available at http://cfmid.wishartlab.com.

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Author and article information

Contributors

Pawel Rostkowski:

Bio :

Pawel Rostkowski

holds a Ph.D. in chemistry from the University of Gdansk, Poland. Since 2012, he has been working as a senior scientist at NILU—Norwegian Institute for Air Research in Kjeller, Norway. His current research is focused on the development of sample preparation methods and identification of new emerging contaminants in different matrices with application of high-resolution mass spectrometric techniques and suspect and nontarget screening approaches.

Peter Haglund: peter.haglund@umu.se

Bio :

Peter Haglund

holds a Ph.D. degree in analytical chemistry from Stockholm University. He is currently a professor of environmental analytical chemistry at Umeå University, Sweden, and is leading a research team focused on development of hyphenated chromatographic and mass spectrometric techniques and their use for nontarget screening and identification of new environmental contaminants.

Reza Aalizadeh:

Bio :

Reza Aalizadeh

is a Ph.D. student in analytical chemistry at the National and Kapodistrian University of Athens, Greece. He is working on the development and application of chemometric techniques and workflows to facilitate the identification of unknowns by nontarget screening in samples analyzed by high-resolution mass spectrometry.

Nikiforos Alygizakis:

Bio :

Nikiforos Alygizakis

is a Marie Skłodowska-Curie fellow, working at the Environmental Institute in Kos, Slovakia. His main research interests are digital archiving of liquid and gas chromatography high-resolution mass spectrometry data, wide-scope retrospective screening, and prioritization of substances in nontarget screening datasets.

Nikolaos Thomaidis:

Bio :

Nikolaos S. Thomaidis

is Professor of Analytical Chemistry in the Department of Chemistry of the National and Kapodistrian University of Athens. His current research field, among others, includes the development of new LC- and GC-HRMS methods for the identification of new polar and nonpolar compounds in the environment and in food samples; the development of target, suspect, and nontarget screening workflows and their application to food authenticity studies; and environmental research with focus on emerging contaminants and their transformation products.

Joaquin Beltran Arandes:

Bio :

Joaquin Beltran

is Assistant Professor in the Physical and Analytical Chemistry Department and member of the Research Institute of Pesticides and Water of the University Jaume I. His research is focused on the use of chromatography/mass spectrometry techniques (GC-MS) in last-generation high-resolution MS instruments, with special focus on metabolomic approaches for the determination of organic compounds in environmental, food, and biological fields.

Pernilla Bohlin Nizzetto:

Bio :

Pernilla Bohlin-Nizzetto

holds a Ph.D. in occupational medicine from the University of Gothenburg, Sweden. She currently works as a senior scientist at NILU. Her main research interests are regulated and emerging organic contaminants in indoor and ambient environments and sampling methodologies of thereof.

Petra Booij:

Bio :

Petra Booij

holds a Ph.D. in environmental chemistry from the VU University in Amsterdam (NL). She has worked at RECETOX, Masaryk University in Brno (CZ) on nontarget screening and identification of environmental contaminants using mass spectrometry. She is currently working at GlaxoSmithKline in Stevenage (UK) on investigations into extractables and leachables in support of new drug applications.

Hélène Budzinski:

Bio :

Hélène Budzinski

holds a Ph.D. in analytical chemistry. She is a CNRS research director working at the University of Bordeaux, developing environmental chemistry research. She studies the occurrence, fate, and toxic impacts of organic pollutants and develops analytical tools for the determination of contaminants at ultra-trace levels with an emphasis on mass spectrometry and passive samplers.

Pamela Brunswick:

Bio :

Pamela Brunswick

, Ph.D., currently works as a chemist for Environment and Climate Change Canada in North Vancouver, BC, Canada. Pamela graduated university in the UK and has a background in industry and academia, but currently focuses on the application of high-resolution mass spectrometry in support of environmental law enforcement, with the gratifying pleasure of environmental protection.

Adrian Covaci:

Bio :

Adrian Covaci

is a professor of environmental chemistry and toxicology at the University of Antwerp (Belgium). His research interests include analytical method development and validation including non-target screening approaches, human exposome, elucidation of human metabolism of new chemicals using in vitro hepatic models, investigation of human exposure pathways and metabolomics for in vitro and in vivo systems using high-resolution mass spectrometry.

Christine Gallampois:

Bio :

Christine Gallampois

holds a Ph.D. degree in environmental analytical chemistry from RWTH Aachen University/Helmholtz Centre for Environmental Research—UFZ and is currently working at Umeå University. Her expertise includes environmental and analytical chemistry, liquid chromatography, high-resolution mass spectrometry, ion mobility mass spectrometry, nontarget identification, effect-directed analysis, and mutagenicity.

Sylvia Grosse:

Bio :

Sylvia Grosse

was a researcher at the TUM and is an expert on nontarget screening, i.e., chromatographic separations, mass spectrometric detection, and data evaluation workflows. Currently, she is developing new analytical strategies at Thermo Fisher Scientific, Germering, Germany.

Ralph Hindle:

Bio :

Ralph Hindle

has a B.Sc. in chemistry from the University of Ottawa. He is the owner/operator of Vogon Laboratory Services in Cochrane, Alberta, Canada. He provides analytical services, method development, training, and consulting for small organic molecules using LC/QTOF, LC/QQQ, and GC/QQQ.

Ildiko Ipolyi:

Bio :

Ildiko Ipolyi

holds a Ph.D. in analytical chemistry from the Szent István University of Budapest, Hungary. She is a senior project manager at the Environmental Institute in Kos, Slovakia. Her research interests are focused mainly on environmental monitoring data management for the NORMAN Association, data quality and assurance issues, and organization of international interlaboratory comparisons.

Karl Jobst:

Bio :

Karl J. Jobst

obtained his Ph.D. in analytical chemistry from McMaster University in 2011. He is currently a scientist with the Ontario Ministry of the Environment and holds adjunct status at his alma mater and the University of Toronto Scarborough. His research interests focus on the development and application of mass spectrometric and computational techniques for the analysis of complex environmental samples.

Sarit L. Kaserzon:

Bio :

Sarit Kaserzon

is a research fellow at the Queensland Alliance for Environmental Health Sciences (QAEHS), The University of Queensland. Her research interests have focused on developing novel sampling and analytical methods and approaches to detect trends, levels, and fate of persistent and emerging organic environmental pollutants including developing novel methods for the rapid screening and identification of chemical hazards in drinking water.

Pim Leonards:

Bio :

Pim Leonards

is Professor in environmental bioanalytical chemistry. He has more than 20 years of experience in the field and experimental studies related to environmental chemistry, analytical method development, bioaccumulation, indoor exposure assessment, and metabolomics. Nowadays, his focus is on emerging chemicals, indoor exposure assessment, and metabolomics.

Francois Lestremau:

Bio :

Francois Lestremau

is a senior scientist at the National Competence Centre for Industrial Safety and Environmental Protection (INERIS). His research activity focuses on the development of analytical methods for the measurement of environmental pollutants in biological, water, air, or soil matrices.

Thomas Letzel:

Bio :

Thomas Letzel

is an analytical chemist with almost 20 years of professional experience in the field of analytical (nontarget) screening techniques using LC, SFC, and GC with mass spectrometric detection. He was Head of the Analytical Research Group ‘AFG’ at the TUM. This year, he will continue research and consulting in nontarget screening in the independent AFIN-TS GmbH.

Jörgen Magnér:

Bio :

Jörgen Magnér

holds a Ph.D. in environmental analytical chemistry from the University of Stockholm, Sweden. He is currently employed by the Swedish Chemicals Agency where he evaluates the environmental fate of chemicals before they are put on the market. His field of expertise is to predict the fate and distribution of anthropogenic chemicals in the environment.

Hidenori Matsukami:

Bio :

Hidenori Matsukami

holds a Ph.D. in environmental science from the University of Tokyo and is working at the Center for Material Cycles and Waste Management Research of the National Institute for Environmental Studies, Japan. His current research activity is in the field of the environmentally sound management of wastes; particularly, his interest focuses on environmental contamination and human exposure to harmful organic chemicals released from wastes during recycling.

Christoph Moschet:

Bio :

Christoph Moschet

holds a Ph.D. degree in environmental chemistry from the Swiss Federal Institute of Technology in Zürich, Switzerland. He has been working as a postdoctoral researcher at the Department of Environmental Engineering at UC Davis, California. His main research interest is the use of high-resolution mass spectrometry in order to find unknown contaminants in environmental media.

Peter Oswald:

Bio :

Peter Oswald

holds a Ph.D. in analytical chemistry from the Slovak Technical University in Bratislava, Slovakia. He is a senior researcher and Head of the Analytical Laboratory at the Environmental Institute in Kos, Slovakia. His main research interest is in analytical method development including automated methods of sample preparation in combination with gas and liquid chromatography coupled to (high-resolution) mass spectrometry.

Merle Plassmann:

Bio :

Merle M. Plassmann

holds a Ph.D. in environmental sciences and is currently working at the Institute of Environmental Science and Analytical Chemistry, Stockholm University, Sweden. Her research field includes both targeted analysis of per- and polyfluorinated substances and nontarget screening of diverse environmental matrices, focusing on the application of LC-HRMS and combustion-IC.

Jaroslav Slobodnik:

Bio :

Jaroslav Slobodnik

is Director of the Environmental Institute in Kos, Slovakia. His expertise includes environmental analytical chemistry and environmental risk assessment in the context of science-to-policy developments in Europe. He is a Chairman of the NORMAN Association dealing with emerging substances.

Chun Yang:

Bio :

Chun Yang

is Head of the Chemical Research Laboratory, Emergencies Science and Technology Section, Environment and Climate Change Canada, Ottawa, Canada. His current specialties and research interests include forensic fingerprinting analysis of oils and other potential spill candidates, properties and environmental behaviors of organic pollutants, and application of high-resolution mass spectrometry in target and nontarget analysis of emerging environmental contaminants.

Journal

Journal ID (nlm-ta): Anal Bioanal Chem

Journal ID (iso-abbrev): Anal Bioanal Chem

Title: Analytical and Bioanalytical Chemistry

Publisher: Springer Berlin Heidelberg (Berlin/Heidelberg )

ISSN (Print): 1618-2642

ISSN (Electronic): 1618-2650

Publication date (Electronic): 4 March 2019

Publication date PMC-release: 4 March 2019

Publication date (Print): 2019

Volume: 411

Issue: 10

Pages: 1957-1977

Affiliations

[1 ]NILU—Norwegian Institute for Air Research, 2027 Kjeller, Norway

[2 ]ISNI 0000 0001 1034 3451, GRID grid.12650.30, Umeå University, ; 90187 Umeå, Sweden

[3 ]ISNI 0000 0001 2155 0800, GRID grid.5216.0, Department of Chemistry, , University of Athens, ; 157 71 Athens, Greece

[4 ]GRID grid.433966.d, Environmental Institute, ; 972 41 Kos, Slovak Republic

[5 ]ISNI 0000 0001 1957 9153, GRID grid.9612.c, Research Institute for Pesticides and Water, , University Jaume I, ; 12071 Castelló, Spain

[6 ]GRID grid.484596.2, Research Centre for Toxic Compounds in the Environment, ; 611 37 Brno, Czech Republic

[7 ]ISNI 0000 0001 2106 639X, GRID grid.412041.2, University of Bordeaux, ; 33405 Talence Cedex, France

[8 ]ISNI 0000 0001 2184 7612, GRID grid.410334.1, Environment and Climate Change Canada, ; North Vancouver, V7H 1B1 Canada

[9 ]ISNI 0000 0001 0790 3681, GRID grid.5284.b, Toxicological Center, , University of Antwerp, ; 2610 Wilrijk, Belgium

[10 ]ISNI 0000000123222966, GRID grid.6936.a, Technical University of Munich, ; 85748 Garching, Germany

[11 ]Vogon Laboratory Services Ltd, Cochrane, AB T4C 0A3 Canada

[12 ]GRID grid.419892.f, Ontario Ministry of Environment and Climate Change, ; Etobicoke, ON M9P 3V6 Canada

[13 ]ISNI 0000 0000 9320 7537, GRID grid.1003.2, Queensland Alliance for Environmental Health Sciences (QAEHS), , University of Queensland, ; Woolloongabba, QLD 4102 Australia

[14 ]ISNI 0000 0004 1754 9227, GRID grid.12380.38, VU University Amsterdam, ; 1081 HV Amsterdam, The Netherlands

[15 ]ISNI 0000 0001 2177 3043, GRID grid.8453.a, INERIS, Parc Technologique ALATA, ; 60550 Verneuil-en-Halatte, France

[16 ]ISNI 0000 0000 9987 7806, GRID grid.5809.4, IVL Swedish Environmental Research Institute, ; 114 27 Stockholm, Sweden

[17 ]ISNI 0000 0001 1523 2072, GRID grid.437386.d, Present Address: Swedish Chemicals Agency (KemI), ; 172 67 Sundbyberg, Sweden

[18 ]ISNI 0000 0001 0746 5933, GRID grid.140139.e, National Institute for Environmental Studies, ; Tsukuba, 305-8506 Japan

[19 ]ISNI 0000 0004 1936 9684, GRID grid.27860.3b, University of California, ; Davis, CA 95616 USA

[20 ]ISNI 0000 0004 1936 9377, GRID grid.10548.38, Department of Environmental Science and Analytical Chemistry (ACES), , Stockholm University, ; 106 91 Stockholm, Sweden

[21 ]ISNI 0000 0001 2184 7612, GRID grid.410334.1, Environment and Climate Change Canada, ; Ottawa, ON K1V 1C7 Canada

Article

Publisher ID: 1615

DOI: 10.1007/s00216-019-01615-6

PMC ID: 6458998

PubMed ID: 30830245

SO-VID: 56aedd7e-4151-4e96-bf3f-1e0f93c85e32

License:

Open Access This article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made.

History

Date received : 6 November 2018

Date revision received : 20 December 2018

Date accepted : 15 January 2019

Funding

Funded by: Umea University

Custom metadata

ScienceOpen disciplines: Analytical chemistry

Keywords: house dust,suspect and nontarget analysis,collaborative trial,complementary analytical techniques,mass spectrometry

Data availability:

ScienceOpen disciplines: Analytical chemistry

Keywords: house dust, suspect and nontarget analysis, collaborative trial, complementary analytical techniques, mass spectrometry

The strength in numbers: comprehensive characterization of house dust using complementary mass spectrometric techniques

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Most cited references 49

Phosphorus flame retardants: properties, production, environmental occurrence, toxicity and analysis.

What are the sources of exposure to eight frequently used phthalic acid esters in Europeans?

CFM-ID: a web server for annotation, spectrum prediction and metabolite identification from tandem mass spectra

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