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NORMAN Suspect List Exchange

 

As part of a series of workshops in September 2014, NORMAN members expressed the need to exchange various lists of substances to improve their suspect screening efforts. An initiative of the 2015 Joint Programme of Activities involved establishing this website 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 are being progressively integrated into the US EPA CompTox Chemistry Dashboard (website, downloads). 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. If you missed the Suspect Exchange and Dashboard presentations at the ICCE Conference in Oslo you can download them here: NORMAN Suspects meet the Dashboard and NORMAN MassBank and Suspect Exchange.

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)

Name and Description Link to full list Link to InChIKey list References
Merged NORMAN Suspect List “SusDat” NORMAN_SusDat_MergedSuspects24052017.xlsx NORMAN_SusDat_MSready_InChIKeys.txt 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  MassBankEU_Cmpds_11042017_wMS_03082017.csv MassBankEU_Compounds_InChIKeys_11042017.txt www.massbank.eu
Stravs et al. 2012.
DOI: 10.1002/jms.3131
HSWT/LfU STOFF-IDENT database of water-relevant substances STOFF-IDENT_content_ed_17052016.xlsx
STOFF-IDENT_Content_28102016.xlsx
STOFF-IDENT_Content_28102016.csv
STOFF-IDENT_28102016_InChIKeys.txt

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 Targ_Sus_NT-wID_LC_final_31102016.xlsx
Targ_Sus_NT-wID_LC_final_31102016.csv
Targ_Sus_NT-wID_GC_final_31102016.xlsx
Targ_Sus_NT-wID_GC_final_31102016.csv
Targ_Sus_NT-wID_GC_final_InChIKeys_31102016.txt
Targ_Sus_NT-wID_LC_final_InChIKeys_31102016.txt
Schymanski et al. 2015.
DOI: 10.1007/s00216-015-8681-7
Uni. Jaume I Bade_etal_544Compounds_wInChIs_31102016.xlsx
Bade_etal_544Compounds_wInChIs_31102016.csv
Bade_etal_2015_544Compounds_InChIKeys.txt Bade et al 2015, Sci. Tot. Environ. 538: 934-941. 
DOI: 10.1016/j.scitotenv.2015.08.078 
KWR Suspect List NormanTargetSuspects_template-KWR.xlsx
NormanTargetSuspects-KWR_withStructures.xlsx
NormanTargetSuspects-KWR_withStructures.csv
NormanTargetSuspects-KWR_InChIKeys.txt Sjerps et al. 2016 Water Research 93: 254-264. 
DOI: 10.1016/j.watres.2016.02.034
Antibiotic List (ITN MSCA ANSWER) Antibiotics_ITN_MSCA_ANSWER_160616.csv Antibiotic_ITN_MSCA_ANSWER_InChIKeys_160616.txt A list of antibiotics compiled by Nikiforos Alygizakis (EI/Uni Athens).
Eawag Surfactant Suspect List (formulas only) Surfactant_Suspects_Schymanski_etal_2014.xlsx
Surfactant_Suspects_Schymanski_etal_2014.csv
  Schymanski et al. 2014.
DOI: 10.1021/es4044374
Uni. Athens Surfactant and Suspect List  GagoFerrero_etal_2015_SuspectsNontargets.xlsx
GagoFerrero_etal_2015_SuspectsNontargets.csv
UniAthens_SuspectAndSurfactants_InChIKeys.txt Gago-Ferreroet al. 2015. DOI: 10.1021/acs.est.5b03454
PFAS Suspect List (fluorinated substances) PFAS csv database 11.26.15.csv (MassHunter format)
PFAS excel database 11.26.15.xlsx (contains several sheets)
PFAS_database_26112015_InChiKeys.txt Kindly supplied by Xenia Trier, David Lunderberg and colleagues.
Reference information contained in files
Pharmaceutical List with Consumption Data SwissPharma_TableS2.csv SwissPharma_TableS2_InChIKeys.txt Singer et al. 2016.
DOI: 10.1021/acs.est.5b03332
Swiss Insecticides, Fungicides and TPs SwissPesticides_TableS1.csv SwissPesticides_TableS1_InChIKeys.txt Moschet et al. 2013.
DOI: 10.1021/ac4021598
NormaNEWS for retrospective screening of new emerging contaminants NormaNEWS_V4_26042017.csv NormaNEWS_V4_InChIKeys.txt 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_CosmeticProducts_04052017.csv Merged_CosmeticProducts_04052017_InChIKeys.txt 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

PFAS_Market_KemI_EPA_1Feb2017.xlsx

PFAS_KEMI_StructOnly_25072017.xlsx

PFAS_KEMI_25072017_InChIKeys.txt 

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 2015 NORMAN_PriorityList_2016.csv
Further curation in progress…
NORMAN_PriorityList_2016_InChIKeys.txt Priority substances from NORMAN WG-1 (Prioritisation), provided by Valeria Dulio
French Monitoring List French_List_08052017.csv 
Further curation in progress…
FrenchList_UniqueInChIKeys_08052017.txt  Provided by Valeria Dulio, curated by Reza Aalizadeh, University of Athens
KEMI Market List

KEMI_MarketList_12052017_MSready.xlsx

KEMI_MarketList_03072017.xlsx

(Curation in progress on new list…)

KEMI_MarketList_12052017_MSready_InChIKeys.txt

KEMI_MarketList_03072017_InChIKeys.txt

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

surfactants2.xlsx

tsca_peg_questionable.xls

Not applicable Surfactant information compiled from TSCA by James Little while at Eastman Chemical. More information here.
mzCloud Compounds mzCloud_Compounds_26072017.xlsx mzCloud_26072017_InChIKeys.txt List of compounds on the mzCloud mass spectral database, provided by Robert Mistrik

 

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.