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NORMAN Suspect List Exchange

In September 2014, NORMAN members expressed the need to exchange various lists of substances to improve their suspect screening efforts. This website was established aspart of the 2015 Joint Programme of Activities as a central access point for NORMAN members (and others) to find suspect lists relevant for their environmental monitoring question. All suspect lists currently available are compiled in the table below and on the US EPA CompTox Chemistry Dashboard (website, downloads, chemical lists).

The “Link to full list” column below contains an excel or comma-separated file (csv) with all available information, e.g. as provided as supporting information for the publication, while the third column provides a list of the structures as InChIKeys only, which allows suspect searching using MetFrag or other workflows. The fourth column contains references for the data: please cite these references if you use the respective datasets. 

Recent Suspect Exchange and Dashboard presentations/publications include: ICCE Oslo 2017: NORMAN Suspects meet the Dashboard and NORMAN MassBank and Suspect Exchange; SETAC Mixtures Denver: Identifying Complex Mixtures with Cheminformatics and HR-MS; ACS Fall 2017: Markush Enumeration for UVCBs and a viewpoint article.

Coordination: Emma Schymanski, LCSB; Curation/RTI/toxicity: Reza Aalizadeh & Nikolaos Thomaidis, University of Athens; Nikiforos Alygizakis, Environmental Institute; CompTox: Antony Williams, US EPA; IT: Lubos Cirka, Environmental Institute; Webmaster: Natalia Glowacka, Environmental Institute; Contributors: see below.

If you have any feedback or a list that you would like to have included, please contact suspects@normandata.eu.

Interactive merged list of all suspect substances (update in progress)

NEW (March 2018): SusDat is now at >40,000 chemicals; new US EPA Consumer Product Suspect List, Uni Athens Target List.

DISCLAIMER: SusDat is a compilation of information provided by NORMAN network members and it is a “living document” undergoing constant curation and improvement. NORMAN SusDat has merged many chemical lists provided to the NORMAN Suspect Exchange into a common format and includes selected identifiers and predicted values as a service for NORMAN members. We are working with contributors and cheminformatics experts to resolve many issues and update the list accordingly. The original lists on the Suspect Exchange (http://www.norman-network.com/?q=node/236) should be consulted to verify chemical information if necessary (see Source column). Please report any issues to suspects@normandata.eu.

No. Abbreviation Description Link to full list Link to InChIKey list References
  SUSDAT Merged NORMAN Suspect List: SusDat

Interactive Data table (updating…)

MS-ready InChIKeys (1/03/2018) 

A merged list of >40,000structures from suspect lists. See interactive version. Compiled by Reza Aalizadeh, University of Athens, including RTI and toxicity values, support by Nikiforos Alygizakis, EI. Work in progress ... please report any issues!
S1 MASSBANK NORMAN Compounds in MassBank 

CSV, XLSX with Fragments (3/10/2017) 

CompTox MassBank EU Reference List

CompTox MassBank EU Special Cases

CompTox Fragment Download

MassBankEUInChIKeys (11/04/2017)

www.massbank.eu
Stravs et al. 2013.
DOI: 10.1002/jms.3131
S2 STOFFIDENT HSWT/LfU STOFF-IDENT Database of Water-Relevant Substances

STOFF-IDENT Contents (6/09/2017)

CompTox STOFF-IDENT List

Further curation in progress…

STOFF-IDENT InChIKeys (6/09/2017)

The database enables the search for exact masses from target or unknown lists and the automatic use of a Retention Time Index. See: https://www.lfu.bayern.de/stoffident/#!home (single search for free; batch search after free registration).
S3 NORMANCT15 NORMAN Collaborative Trial Targets and Suspects

LC-MS: CSV, XLSX (3/10/2017)

GC-MS: CSV, XLSX (3/10/2017)

CompTox NORMANCT15 List

LC-MS InChIKeys (31/10/2016)

GC-MS InChIKeys (31/10/2016)

Schymanski et al. 2015.
DOI: 10.1007/s00216-015-8681-7
S4 UJIBADE University of Jaume I

Bade et al CSV, XLSX (3/10/2017)

CompTox UJIBADE List

Bade et al InChIKeys (28/11/2015)

Bade et al 2015, Sci. Tot. Environ. 538: 934-941. 
DOI: 10.1016/j.scitotenv.2015.08.078 
S5 KWRSJERPS KWR Drinking Water Suspect List

KWR Suspects CSV, XLSX (3/10/2017)

CompTox KWRSJERPS List

KWR InChIKeys (15/03/2016)

 

Sjerps et al. 2016 Water Research 93: 254-264. 
DOI: 10.1016/j.watres.2016.02.034
S6 ITNANTIBIOTIC Antibiotic List: ITN MSCA ANSWER

Antibiotic CSV, XLSX (3/10/2017)

CompTox ITN ANTIBIOTIC List

Antibiotic InChIKeys (16/06/2016)

A list of antibiotics compiled by Nikiforos Alygizakis (EI/Uni Athens).
S7 EAWAGSURF Eawag Surfactants Suspect List 

Suspect formulas: CSV, XLSX

CompTox EAWAGSURF List

(in progress…)

Schymanski et al. 2014.
DOI: 10.1021/es4044374
S8 ATHENSSUS University of Athens Surfactants and Suspects List ​ 

Gago Ferrero et al CSV, XLSX (3/10/2017)

CompTox ATHENSSUS List

UniAthens InChIKeys (28/01/2016)

Gago-Ferreroet al. 2015. DOI: 10.1021/acs.est.5b03454
S9 PFASTRIER PFAS Suspect List: fluorinated substances

CSV (MassHunter format; 26/11/2015)

XLSX (several sheets; 26/11/2015)

CompTox PFAS TRIER List

Further curation in progress… 

PFAS InChIKeys (26/11/2015)

 

Kindly supplied by Xenia Trier, David Lunderberg and colleagues.
Reference information contained in files.
S10 SWISSPHARMA Pharmaceutical List with Consumption Data

Swiss Pharma CSV, XLSX (3/10/2017)

CompTox SWISSPHARMA List

Pharma MS-ready InChIKeys (02/05/2017)

Table S2 from Singer et al. 2016.
DOI: 10.1021/acs.est.5b03332
S11 SWISSPEST Swiss Insecticides, Fungicides and TPs

Swiss Pesticides CSV, XLSX (3/10/2017)

CompTox SWISSPEST List

Pesticide MS-ready InChIKeys (08/05/2017)

 

Table S1 from  Moschet et al. 2013.
DOI: 10.1021/ac4021598
S12 NORMANEWS NormaNEWS for Retrospective Screening of New Emerging Contaminants

NormaNEWS CSV, XLSX (3/10/2017)

CompTox NORMANEWS List

NormaNEWS InChIKeys (8/05/2017)

NormaNEWS list provided by Nikiforos Alygizakis, Saer Samanipour and Kevin Thomas.
S13 EUCOSMETICS Combined Inventory of Ingredients Employed in Cosmetic Products (2000) and Revised Inventory (2006)

Merged Cosmetics CSV (4/05/2017)

CompTox EU Cosmetics List

Further curation in progress…

Merged Cosmetics InChIKeys (4/05/2017)

 

The scientific committee on cosmetic products and non-food products Intended for consumers - SCCNFP/0389/00 Final and Commission Decision 2006/257/EC amending the Decision 96/335/EC. Provided by Peter von der Ohe, UBA, curated by Reza Aalizadeh, University of Athens.
S14 SFISHFLUORO PFAS Highly Fluorinated Substances List: KEMI

KEMI PFAS Full List XLSX (1/02/2017)

KEMI PFAS Structures XLSX (3/07/2017)

CompTox KEMI PFAS List

Further curation in progress…

KEMI PFAS InChIKeys (25/07/2017)

Appendix 2 from Swedish Chemicals Agency KEMI Report 7/15. Provided by Stellan Fischer, KEMI. Registration and mapping to CompTox Dashboard by Antony Williams, US EPA.
S15 NORMANPRI NORMAN Priority List

NORMAN Priority CSV (13/7/2017)

CompTox NORMAN Priority List

Further curation in progress…

NORMAN Priority InChIKeys (16/05/2017)

Priority substances from NORMAN WG-1 (Prioritisation), provided by Valeria Dulio.
S16 FRENCHLIST French Monitoring List

French List CSV (8/05/2017)

CompTox French Monitoring List

Further curation in progress…

French List Unique InChIKeys (8/05/2017)

Provided by Valeria Dulio, curated by Reza Aalizadeh, University of Athens.
S17 KEMIMARKET KEMI Market List

KEMI Market List MS-ready (12/05/2017)

KEMI Market List Full XLSX (3/07/2017)

CompTox KEMI Market List

Further curation in progress…

KEMI Market MS-ready InChIKeys (12/05/2017)

KEMI Market Full InChIKeys (3/07/2017)

Provided by Stellan Fischer, KEMI including Hazard and Exposure scores, documented here. Curated by Reza Aalizadeh, University of Athens. 
S18 TSCASURF TSCA Surfactants

Surfactants XLSX (25/07/2017)

TSCA PEG XLSX (25/07/2017)

CompTox TSCA Surfactant List (subset)

Not applicable Surfactant information compiled from TSCA by James Little while at Eastman Chemical. More information here.
S19 MZCLOUDDB mzCloud Compounds

mzCloud Compounds XLSX (3/10/2017)

CompTox mzCloud List

mzCloudInChIKeys (26/07/2017)

List of compounds on the mzCloud mass spectral database, provided by Robert Mistrik.
S20 BISPHENOLS

Bisphenols

Bisphenols XLS (7/09/2017)

CompTox Bisphenols List

Bisphenol InChIKeys (7/09/2017)

Bisphenols available at NILU (Pawel Rostkowski) and from Table 3 of report 5/17 by KEMI.

S21 UATHTARGETS

University of Athens Target List 

Target List CSV, XLSX  (8/3/2018) UoA Targets InChIKeys (8/03/2018) List of target substances from University of Athens, provided by Nikiforos Alygizakis.
S22 EPACONS

US EPA Consumer Product Suspect List 

Original File XLSX (1/03/2018)
Merged Suspects XLSX (1/03/2018)
Merged Suspects CSV (1/03/2018)

CompTox EPACONS List

Merged Consumer Product InChIKeys (1/03/2018) Suspects in supporting information from Phillips et al. 2018, DOI: 10.1021/acs.est.7b04781 - Suspect Screening Analysis of Chemicals in Consumer Products with GCxGC-TOF/MS matched with NIST.
S23 EIUBASURF Surfactant Suspect List from EI and UBA Surfactant List XLSX (19/06/2018)
Surfactant List CSV (19/06/2018)
CompTox EIUBASURF List 
EI UBA Surfactant InChIKeys (19/06/2018) A compiled list of eco-labeled surfactants from Environmental Institute (EI, SK) and the German Federal Environmental Agency (UBA, DE) assigning chemical structures to UVCB chemicals based on names and prior knowledge. Provided by Nikiforos Alygizakis, EI.
S24 HUMANNEUROTOX List of Human Neurotoxins Human Neurotoxin List XLS  (19/06/2018)
CompTox HUMANNEUROTOX List 
Human Neurotox InChIKeys (19/06/2018) A set of chemicals listed as neurotoxicants by Grandjean and Landrigan, DOI: 10.1016/S0140-6736(06)69665-7. List provided & being expanded by Emma Schymanski/Antony Williams.
S25 OECDPFAS List of PFAS from the OECD OECD PFAS Original List (20/06/2018)
Remaining files in progress…
In progress… A list of PFAS released by the OECD, provided by Zhanyun Wang. Details in this OECD Monograph.
S26 MYCOTOXINS List of Mycotoxins from AAFC Mycotoxins CSV, XLSX (21/06/2018) 
CompTox MYCOTOXINS List 
Mycotoxin InChIKeys (21/06/2018) A list of mycotoxins and fungal secondary metabolites provided by Justin Renaud and Mark Sumarah (Agriculture and Agri-Food Canada / Government of Canada).
S27 KWRSJERPS2 Extended Suspect List from Sjerps​ et al​ (KWRSJERPS) Full Suspect List (Original File, 21/06/2018)
Remaining files and curation in progress…
Coming soon …  Table S4 from Sjerps et al. 2016 Water Research 93: 254-264. 
DOI: 10.1016/j.watres.2016.02.034.
S28 EUBIOCIDES Biocides from the NORMAN Priority List EU Biocide List and data XLSX (30/07/2018)
CompTox EUBIOCIDES List 
All EU Biocide (salts and MS-ready) InChIKeys (30/07/2018) Compounds currently used in the EU as biocides (and partly also as PPP or industrial chemicals) or compounds recently banned as biocides from the 2015 NORMAN priority list, which have been prioritized and assessed for exposure by NORMAN using data from ECHA and other sources. Provided by H. Rüdel, Fraunhofer IME.

 

There are several options available to interconvert chemical identifiers:

  1. The CompTox Chemistry Dashboard offers batch search capabilities: https://comptox.epa.gov/dashboard/dsstoxdb/batch_search to convert CAS, Names or InChIKeys into many other forms easily, including various download possibilities with associated data.
  2. Open Babel http://openbabel.org/ currently supports several chemical formats to interconvert e.g. SMILES, InChI and InChIKey, with both command line-batch mode and graphical user interface.
  3. The Chemical Identifier Resolver at https://cactus.nci.nih.gov/chemical/structure is an alternative for quick individual entry-based conversions from one chemical format to another, or for web services.
  4. ChemAxon molconvert at https://www.chemaxon.com/marvin-archive/3.3.3/marvin/doc/user/molconvert.html is another command line alternative to interconvert chemical identifiers.
  5. There are many functions available in R: contact Emma Schymanski at emma.schymanski@uni.lu for more information if interested.