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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, Eawag; Curation/RTI/toxicity: Reza Aalizadeh & Nikos Thomaidis, Uni. Athens; CompTox: Antony Williams, US EPA; Webmaster: Natalia Glowacka, Environmental Institute; IT: Lubos Cirka, Environmental Institute; Contributors: see below.

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

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

NEW (03/10/2017): Format changes; added DTXSIDs (provisional; InChIKey mapped) and links to CompTox Chemistry Dashboard chemical lists where available.

Name and Description Link to full list Link to InChIKey list References
Merged NORMAN Suspect List “SusDat”

Original Excel File (24/05/2017)

Interactive Data table (24/05/2017)

MS-ready InChIKeys (24/05/2017) 

This is the merged list of all suspect lists containing structures. See here for an interactive version. Compiled by Reza Aalizadeh, University of Athens, now including RTI and toxicity values.
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
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).
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
Uni. 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 
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
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).
Eawag Surfactant Suspect List 

Suspect formulas: CSV, XLSX

CompTox EAWAGSURF List

(in progress…)

Schymanski et al. 2014.
DOI: 10.1021/es4044374
Uni. Athens Surfactant and Suspect 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
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
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
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
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
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
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
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
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
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. 
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.
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

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.

 

There are several options to 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 for more information if interested.