The NORMAN Suspect List Exchange (NORMAN-SLE) was established in 2015 as a central access point for NORMAN members (and others) to find suspect lists relevant for their environmental monitoring questions. The NORMAN-SLE documents all individual collections that form a part of the merged collection NORMAN SusDat. The original SLE lists should be consulted to verify SusDat information if necessary (see Source column in SusDat). NORMAN-SLE versions are tracked on Zenodo

NEW: Check out our NORMAN-SLE publication in ESEU @ DOI: 10.1186/s12302-022-00680-6 

Comments and contributions are welcome - please email us at suspects@normandata.eu.

Please refer to our documentation pages for: citation instructions, credits, updates, license details, SDFs and other useful tips!

No. Abbreviation Description Link to full list Link to InChIKey list References
S0 SUSDAT Merged NORMAN Suspect List: SusDat

Interactive SusDat table 

SusDat with Haz and Expo scores as XLSX, CSV (14/01/2024)

CompTox SUSDAT List

SusDat InChIKeys: All, MS-ready (14/01/2024)  

NORMAN SusDat is a "living database" of >120,000 structures compiling information provided by NORMAN network members and external contributors via the NORMAN-SLE. Browse the interactive version here.

DOI: 10.5281/zenodo.2664077

 

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 (17/06/2019)

www.massbank.eu
Stravs et al. 2013.
DOI: 10.1002/jms.3131

DOI: 10.5281/zenodo.2621390

S2 STOFFIDENT HSWT/LfU STOFF-IDENT Database of Water-Relevant Substances

STOFF-IDENT as XLSX, CSV (18/06/2019)

CompTox STOFF-IDENT List

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://water.for-ident.org/#!home

DOI: 10.5281/zenodo.2621451

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

DOI: 10.5281/zenodo.2621478

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 

DOI: 10.5281/zenodo.2621916

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

DOI: 10.5281/zenodo.2621941

S6 ITNANTIBIOTIC Antibiotic List: ITN MSCA ANSWER

Antibiotic CSV, XLSX (3/10/2017)

Antibiotics Step 1 CYP Metabolites CSV, XLSX (02/05/2022)

CompTox ITN ANTIBIOTIC List

Antibiotic InChIKeys (16/06/2016)

Step 1 CYP Metabolites InChIKeys (02/05/2022)

A list of antibiotics compiled by Nikiforos Alygizakis (EI/Uni Athens). See e.g. Paulus et al 2019 DOI: 10.1016/j.ijheh.2019.01.004

Suspect list of human phase-I antibiotic metabolites, created with BioTransformer (v3.0.0) provided by Tim Jonkers (VU, NL). Jonkers et al (in prep.)

DOI: 10.5281/zenodo.2621956

S7 EAWAGSURF Eawag Surfactants Suspect List 

Suspect formulas: CSV, XLSX

Plus representative structures: CSV, XLSX (21/11/2020)

CompTox EAWAGSURF List

EAWAGSURF Representative InChIKeys (21/11/2020)

Schymanski et al. 2014.
DOI: 10.1021/es4044374

DOI: 10.5281/zenodo.2621971

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-Ferrero et al. 2015. DOI: 10.1021/acs.est.5b03454

DOI: 10.5281/zenodo.2621979

S9 PFASTRIER PFAS Suspect List: fluorinated substances

CSV (MassHunter format; 26/11/2015)

XLSX (several sheets; 26/11/2015)

Merged CSV (14/11/2019)

CompTox PFAS TRIER List

PFAS InChIKeys (26/11/2015)

 

Kindly supplied by Xenia Trier, David Lunderberg and colleagues.
Reference information contained in files.

DOI: 10.5281/zenodo.2621988

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

DOI: 10.5281/zenodo.2623484

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

DOI: 10.5281/zenodo.2623740

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. See Alygizakis et al 2018 DOI: 10.1021/acs.est.8b00365

DOI: 10.5281/zenodo.2623815

 

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

 

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.

DOI: 10.5281/zenodo.2624118

S14 KEMIPFAS PFAS Highly Fluorinated Substances List: KEMI

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

KEMI PFAS Structures XLSX, CSV (3/07/2017)

CompTox KEMI PFAS List

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.

DOI: 10.5281/zenodo.2621524

S15 NORMANPRI NORMAN Priority List

NORMAN Priority CSV (13/7/2017)

CompTox NORMAN Priority List

NORMAN Priority InChIKeys (16/05/2017)

Priority substances from NORMAN WG-1 (Prioritisation), provided by Valeria Dulio.

DOI: 10.5281/zenodo.2624272

S16 FRENCHLIST French Monitoring List

French List CSV (8/05/2017)

CompTox French Monitoring List

French List Unique InChIKeys (8/05/2017)

Provided by Valeria Dulio, curated by Reza Aalizadeh, University of Athens.

DOI: 10.5281/zenodo.2624324

S17 KEMIMARKET KEMI Market List

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

KEMI Market List XLSX with (12 MB) or without (1MB) structures (29/12/2017), as CSV (06/02/2020)

CompTox KEMI Market List

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

KEMI Market Full InChIKeys (29/12/2017, updated 21/11/2019)

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

DOI: 10.5281/zenodo.2628786

S18 TSCASURF TSCA Surfactants

Surfactants XLSX, CSV (25/07/2017)

TSCA PEG XLSX, CSV (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.

DOI: 10.5281/zenodo.2628791

S19 MZCLOUD mzCloud Compounds

mzCloud Compounds XLSX, CSV (01/04/2019)

CompTox mzCloud List

mzCloud InChIKeys (01/04/2019)

List of compounds on the mzCloud mass spectral database, provided by Robert Mistrik, update by Nikiforos Alygizakis.

DOI: 10.5281/zenodo.2628860

S20 BISPHENOLS

Bisphenols

Bisphenols CSV, XLS (01/05/2020)

CompTox Bisphenols List

Bisphenol InChIKeys (01/05/2020)

Bisphenols available at NILU (Pawel Rostkowski) and from Table 3 of report 5/17 by KEMI (Swedish with English summary). Extended to include exposure scores Jan. 2019 and source information May 2020.

DOI: 10.5281/zenodo.2631744

S21 UATHTARGETS

University of Athens Target List 

Target List CSV, XLSX (8/2/2022) 

CompTox UATHTARGETS List

UoA Targets InChIKeys (8/02/2022)

List of target substances from University of Athens, provided by Nikiforos Alygizakis. For more see Alygizakis et al. 2019, DOI: 10.1016/j.envint.2019.03.060

DOI: 10.5281/zenodo.2632410

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.

DOI: 10.5281/zenodo.2648758

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.

DOI: 10.5281/zenodo.2648764

S24 HUMANNEUROTOX List of Human Neurotoxins Human Neurotoxin List XLS, CSV (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 by Emma Schymanski/Antony Williams.

DOI: 10.5281/zenodo.2648768

S25 OECDPFAS List of PFAS from the OECD

OECD PFAS Original List (20/06/2018)
OECD PFAS CompTox XLSX, CSV (22/01/2019)

OECD PFAS Life Apex XLSX (06/05/2019)

CompTox PFASOECD List 

CompTox PFASOECDNA List

OECD PFAS CompTox InChIKeys (22/01/2019)

OECDPFASNA InChIKeys (06/05/2019)

A list of PFAS released by the OECD, provided by Zhanyun Wang. Details in this OECD Monograph. Extensive registration and curation performed by CompTox Dashboard team (see CompTox files). Curated version for Life Apex provided by Nikiforos Alygizakis (EI, UoA).
DOI: 10.5281/zenodo.2648775
S26 MYCOTOXINS List of Mycotoxins from AAFC Mycotoxins CSV, XLSX (23/01/2019) 
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).

DOI: 10.5281/zenodo.2648815

S27 KWRSJERPS2 Extended Suspect List from Sjerps​ et al​ (KWRSJERPS) Full Suspect List Original File, CSV (21/06/2018)
CompTox KWRSJERPS2 List
KWRSJERPS2 InChIKeys (06/05/2019)

Table S4 from Sjerps et al. 2016 Water Research 93: 254-264. 
DOI: 10.1016/j.watres.2016.02.034

DOI: 10.5281/zenodo.2648817

S28 EUBIOCIDES Biocides from the NORMAN Priority List EU Biocide List and data XLSX, CSV (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.

DOI: 10.5281/zenodo.2648819

S29

PHYTOTOXINS

Toxic Plant Phytotoxin (TPPT) Database

TPPT Original File (27/06/2018)
TPPT Phytotoxins CSV, XLSX (20/11/2019)

CompTox PHYTOTOXINS List

TPPT InChIKeys (20/11/2019)

A comprehensive toxic plant-phytotoxin (TPPT) database provided by Günthardt et al 2018, DOI: 10.1021/acs.jafc.8b01639
More information on the Agroscope TPPT website.

DOI: 10.5281/zenodo.2652993

S30

PHENANTIOX

A list of Phenolic Antioxidants from KEMI and NILU

Phenantiox CSV, XLSX (23/01/2019) 

CompTox PHENANTIOX List

Phenantiox InChIKeys (23/01/2019)

A list of possible phenolic antioxidants with exposure scores compiled by Stellan Fischer (KEMI) and Pawel Rostkowski (NILU). Mapped to CompTox information using CAS numbers.

DOI: 10.5281/zenodo.2653011

S31

WRTMSD

Wiley Registry of Tandem Mass Spectral Data, MSforID

WRTMSD CSV, XLSX (24/01/2019)

CompTox WRTMSD List

WRTMSD InChIKeys (24/01/2019)

The "Wiley Registry of Tandem Mass Spectral Data, MSforID" contains high-quality tandem MSacquired on a QqTOF instrument, developed by Herbert Oberacher (Medical University of Innsbruck, Austria). More information at www.msforid.com 

DOI: 10.5281/zenodo.2653016

S32

REACH2017

>68,600 REACH Chemicals

REACH2017 XLSX, CSV (06/11/2020)

CompTox REACH2017 List

REACH2017 InChIKeys (06/11/2020)

A list of >68,600 REACH chemicals including InChIKeys and spectral information, provided by N. Alygizakis and J. Slobodnik, EI. 

DOI: 10.5281/zenodo.2653020

S33

SOLUTIONSMLOS

Chemicals used for Modelling in SOLUTIONS

SOLUTIONSMLOS XLSX, CSV (06/11/2020)

CompTox SOLUTIONSMLOS List

SOLUTIONSMLOS InChIKeys (06/11/2020)

SOLUTIONSMLOS contains the 6462 chemicals used for modelling in the SOLUTIONS project (www.solutions-project.eu/), provided by Jaroslav Slobodnik (EI).

DOI: 10.5281/zenodo.2653022

S34

EXPOSOMEXPL

Biomarkers from Exposome Explorer Exposome Explorer Biomarkers Download XLSX (24/01/2019)
EXPOSOMEXPL Mapped CSV, XLSX (24/01/2019)
CompTox EXPOSOMEXPL List
EXPOSOMEXPL InChIKeys (24/01/2019)

The Exposome-Explorer (http://exposome-explorer.iarc.fr/) is dedicated to biomarkers of exposure to environmental risk factors for diseases (Neveu et al 2017, DOI: 10.1093/nar/gkw980). Provided by Reza Salek and Vanessa Neveu (IARC), mapping files to all discrete chemicals by A. Williams/E. Schymanski. 

DOI: 10.5281/zenodo.2653031

S35

INDOORCT16

Indoor Environment Substances from 2016 Collaborative Trial

Indoor CT Lists XLSX (14/02/2019)

INDOORCT16 Merged CSV, XLSX (14/02/2019)

CompTox INDOORCT16 List

INDOORCT16 Merged InChIKeys (14/02/2019)

Lists of GC-MS and LC-MS compounds and DSFP output, plus merged files from the Indoor Dust Collaborative Trial, 2016 provided by Peter Haglund (UMU) and Pawel Rostkowski (NILU). Details in Rostkowski et al. 2019 DOI: 10.1007/s00216-019-01615-6

DOI: 10.5281/zenodo.2653206

S36 UBAPMT Potential Persistent, Mobile and Toxic (PMT) substances

UBAPMT as CSV, XLSX (25/04/2022)

CompTox UBAPMT List

UBAPMT InChIKeys (25/04/2022)

A list of REACH substances that could fulfil proposed (very) Persistent, (very) Mobile and Toxic (PMT/vPvM) criteria according to UBA, Germany and also currently proposed by the European Commission (EC) for the CLP criteria. Derived from a research project by Norwegian Geotechnical Institute (NGI). Updated version provided by Hans Peter Arp, details in UBA Report 126/2019 and in an upcoming 2022 revised version. Funding was provided by the Federal Ministry for the Environment, Nature Conservation, Building and Nuclear Safety of Germany (FKZ3719654080).

DOI: 10.5281/zenodo.2653212

S37 LITMINEDNEURO Neurotoxicants from literature mining PubMed

LITMINEDNEURO CSV, XLSX (25/01/2019)

CompTox LITMINEDNEURO List

LITMINEDNEURO InChIKeys (25/01/2019)

A list of chemicals associated with neurotoxicity compiled through systematic literature mining of PubMed using MeSH terms, compiled by Nancy Baker, Antony Williams (US EPA) and Emma Schymanski (LCSB), details in Schymanski et al (2019) DOI: 10.1039/C9EM00068B.

DOI: 10.5281/zenodo.2653214

S38 SOLNSLMCTPS SOLUTIONS Predicted Transformation Products by LMC

Original File XLSX, CSV (14/02/2019)

CompTox SOLNSLMCTPS List

SOLNSLMCTPS InChIKeys (14/02/2019)

Predicted Transformation Products calculated by LMC during the SOLUTIONS project, interactive table available here.

DOI: 10.5281/zenodo.2653560

S39 KEMIWWSUS Wastewater Suspect List based on Swedish Product Data

Wastewater Suspect List XLSX, CSV (14/11/2019)

CompTox KEMIWWSUS List

KEMIWWSUS InChIKeys (12/02/2019)

A prioritized list of 1,123 substances relevant for wastewater based on Swedish product registry data, including scores. Provided by Stellan Fischer, KEMI.

DOI: 10.5281/zenodo.2653566

S40 ALGALTOX Algal toxins list from CompTox ALGALTOX XLSX, CSV (14/02/2019)
CompTox ALGALTOX List
ALGALTOX InChIKeys (14/02/2019)

List of algal toxins (generated during blooms) from the CompTox Chemicals Dashboard.

DOI: 10.5281/zenodo.2656710

S41 CCL4 CCL 4 Contaminant Candidate List  CCL4 XLSX, CSV (14/02/2019)
CompTox CCL4 List
CCL4 InChIKeys (14/02/2019)

Contaminants that are not (yet) regulated in the USA but are known or anticipated to occur in public water systems; from CompTox. 

DOI: 10.5281/zenodo.2656716

S42 HDXNOEX Hydrogen Deuterium Exchange (HDX) Standard Set HDXNOEX XLSX, CSV (14/02/2019)
CompTox HDXNOEX List
CompTox HDXEXCH List
HDXNOEX InChIKeys (14/02/2019)

Environmental standard set used to investigate hydrogen deuterium exchange in small molecule HRMS (Ruttkies et al. 2019, DOI: 10.1007/s00216-019-01885-0). 

HDXEXCH list also contains observed deuterated species. 

DOI: 10.5281/zenodo.2656724

S43 NEUROTOXINS Neurotoxicants Collection from Public Resources

NEUROTOXINS XLSX, CSV (14/02/2019)

CompTox NEUROTOXINS List

NEUROTOXINS InChIKeys (14/02/2019)

A list of neurotoxicants compiled from public resources, details on CompTox and Schymanski et al. (2019) DOI: 10.1039/C9EM00068B

DOI: 10.5281/zenodo.2656729

S44 STATINS Statins Collection from Public Resources

STATINS XLSX, CSV (14/02/2019)

CompTox STATINS List

STATINS InChIKeys (14/02/2019)

A list of statins (lipid-lowering medications) compiled from public resources, details on CompTox. 

DOI: 10.5281/zenodo.2656736

S45 SYNTHCANNAB Synthetic Cannabinoids

SYNTHCANNAB XLSX, CSV (17/06/2019)

CompTox SYNTHCANNAB List

SYNTHCANNAB InChIKeys (17/06/2019)

A list of synthetic cannabinoids compounds assembled from public resources, from CompTox. 

DOI: 10.5281/zenodo.2656740

S46 PFASNTREV19 List of PFAS reported in Non-Target HRMS Studies (Liu et al 2019)

Table 1 from Liu et al as PDF
MS-ready form in XLSX (formatted) and CSV (17/04/2019)

CompTox PFASNTREV19 List

PFASNTREV19 InChIKeys (17/04/2019)

List compiled in the non-target HRMS PFAS review by Liu et al 2019, DOI: 10.1016/j.trac.2019.02.021. MS-ready list prepared by Yanna Liu, Lisa D’Agostino, Emma Schymanski and Jon Martin. Note not all entries have structures.

DOI: 10.5281/zenodo.2656744

S47 ECHAPLASTICS A list from the Plastic Additives Initiative Mapping Exercise by ECHA

Merged ECHA Plastic Additives with Structures XLSX, CSV (06/03/2019)

CompTox ECHAPLASTICS List

ECHA Plastic Additives InChIKeys (06/03/2019)

List with several categories released on https://echa.europa.eu/mapping-exercise-plastic-additives-initiative and mapped to structures by CAS and Name by E. Schymanski. 

DOI: 10.5281/zenodo.2658139

S48

S49

CPPDBLISTA

CPPDBLISTB
Database of Chemicals associated with Plastic Packaging (CPPdb)

CPPdb Original File (List A and B) XLSX (06/03/2019)
Mapped Files (06/03/2019):
Table 2 from Groh et al as XLSX, CSV 
CPPdb List A XLSX, CSV 
CPPdb List B XLSX, CSV

CompTox CPPDBLISTA List
CompTox CPPDBLISTB List

Table 2 Groh et al. InChIKeys
CPPdb List A InChIKeys
CPPdb List B InChIKeys
(all 06/03/2019)

A database of chemicals likely (List A, 903) and possibly (List B, 3353) associated with plastic packaging, with hazard data, from Groh et al 2019 DOI: 10.1016/j.scitotenv.2018.10.015. Mapped to structures by CAS/Name by K. Groh &E. Schymanski. Latest version (last update Oct 2018): DOI: 10.5281/zenodo.1287773

List A DOI: 10.5281/zenodo.2658143
List B DOI: 10.5281/zenodo.2658152

 

S50 CCSCOMPEND The Unified Collision Cross Section (CCS) Compendium

CCS as CSV, XLSX (04/03/2019)

CompTox CCSCOMPEND List

CCS InChIKeys (29/03/2019)

>3800 experimental collision cross section values (drift tube MS), provided by Jackie Picache and John McLean, Vanderbilt. Further details available here: https://lab.vanderbilt.edu/mclean-group/collision-cross-section-database/

DOI: 10.5281/zenodo.2658162

S51

WRIGCHRMS GC-HRMS target list of WRI

WRIGCHRMS XLSX, CSV (04/04/2019)

CompTox WRIGCHRMS List

WRIGCHRMS InChIKeys (04/04/2019)

GC-HRMS target list of WRI. The method was established by Agilent. The list was provided by Michal Kirchner (Slovak Water Research Institute, WRI) and curated by Nikiforos Alygizakis (EI/UoA)

DOI: 10.5281/zenodo.2658169

S52

THSMOKE Thirdhand Smoke (THS) Compounds

THSMOKE XLSX, CSV (06/05/2019)

CompTox THSMOKE List

THSMOKE InChIKeys (06/05/2019) Thirdhand Smoke (THS, the tobacco-related gases and particles that become embedded in materials), suspect list compiled by Sonia Torres and Noelia Ramirez (IISPV-URV) and Emma Schymanski (LCSB).
DOI: 10.5281/zenodo.2669466

S53

UFZWANATARG Target Compounds from UFZ WANA  Target List as XLSX, CSV (11/08/2019)
CompTox UFZWANATARG List 

UFZWANATARG InChIKeys – All, LC, GC (11/08/2019)

List of target compounds (LC and GC) measured at WANA, UFZ (Leipzig, Germany), provided by Tobias Schulze and Martin Krauss. 

DOI: 10.5281/zenodo.3365549 

S54

EFSAPRI European Food Safety Authority Priority Substances

EFSAPRI Full List XLSX (10/06/2019)

EFSAPRI 212 List XLSX, CSV (18/06/2019)

CompTox EFSAPRI List

EFSAPRI 212 InChIKeys (18/06/2019)

List of 212 REACH substances prioritized by Oltmanns et al., DOI: 10.2903/sp.efsa.2019.EN-1597, European Food Safety Authority (EFSA). 2,336 compounds were assessed for (i) environmental release, (ii) biodegradation, (iii) bioaccumulation in food/feed and (iv) toxicity, resulting in 212 priority compounds.

DOI: 10.5281/zenodo.3248993

S55

ZINC15PHARMA

>8600 Pharmaceuticals from ZINC15

Original file with Fragments as CSV, XLSX (06/11/2020)

CompTox ZINC15PHARMA List

ZINC15PHARMA MS-ready InChIKeys (06/11/2020)

A list of >8600 pharmaceuticals retrieved from ZINC15, curated and provided by Reza Aalizadeh, University of Athens. 

DOI: 10.5281/zenodo.3247749

S56

UOATARGPHARMA

Target Pharmaceutical/Drug List from University of Athens

Target List CSV, XLSX (18/06/2019)

CompTox UOATARGPHARMA List

UOATARGPHARMA InChIKeys (18/06/2019)

LC-MS/MS target list of University of Athens containing illicit drugs and pharmaceuticals. Provided by Nikiforos Alygizakis (EI/UoA) and Nikolaos Thomaidis (UoA).

DOI: 10.1021/acs.est.6b02417, 10.1016/j.scitotenv.2015.09.145, 10.5281/zenodo.3248837

S57

GREEKPHARMA

Suspect Pharmaceuticals from the National Organization of Medicine, Greece

Suspect List CSV, XLSX (18/06/2019)

CompTox GREEKPHARMA List

GREEKPHARMA InChIKeys (18/06/2019)

A pharmaceutical suspect list containing antibiotics, antidepressants, antipsychotics, benzodiazepines, NSAIDs, antilipidemic drugs, antiepileptic drugs, antiulcer drugs, antihypertensive and diuretic drugs, extracted from the National Organization for Medicines of Greece. This is complementary to UOATARGPHARMA. Provided by Katerina Galani (UoA), Nikiforos Alygizakis (EI/UoA) and Nikolaos Thomaidis (UoA).

DOI: 10.5281/zenodo.3248883

S58

PSYCHOCANNAB

Synthetic Cannabinoids and Psychoactive Compounds

PSYCHOCANNAB XLSX, CSV (17/06/2019)

CompTox PSCHYOCANNAB List

PSYCHOCANNAB InChIKeys (17/06/2019)

A list of synthetic cannabinoids and psychoactive compounds assembled from public resources, from CompTox Chemicals Dashboard. 

DOI: 10.5281/zenodo.3247723

S59

NPINESCT

Natural Product Insecticides

NPINSECT XLSX, CSV (20/11/2019)

CompTox NPINSECT List

NPINSECT InChIKeys (20/11/2019)

A list of 83 naturally occurring insecticides curated and provided by Reza Aalizadeh (University of Athens).

DOI: 10.5281/zenodo.3544741

S60

SWISSPEST19

Swiss Pesticides and Metabolites from Kiefer et al 2019

Original file as XLSX (17/11/2019)

SWISSPEST19 as XLSX, CSV (25/04/2020)

CompTox SWISSPEST19 List

SWISSPEST19 InChIKeys (17/11/2019)

Swiss pesticides (plant protection products) and metabolites from Kiefer et al 2019 (Eawag), Tables SI-B 1 and 2.

DOI: 10.1016/j.watres.2019.11497210.5281/zenodo.3544759

S61

UJICCSLIB

Collision Cross Section (CCS) Library from UJI

UJI CCS Library as XLSX, CSV (21/11/2019)

CompTox UJICCSLIB List

UJICCSLIB InChIKeys (21/11/2019)

A list of 970 collision cross section values from 556 compounds (both positive and negative ionization modes, and N2 as a drift gas using TWIMS-QTOF instrument) provided by Alberto Celma et al. (2020) DOI: 10.1021/acs.est.0c05713, 10.5281/zenodo.3549476

S62

NORMANEWS2

NormaNEWS2: Retrospective Screening of New Emerging Contaminants

NormaNEWS2 as XLSX, CSV (03/02/2020)

CompTox NORMANEWS2 List

NormaNEWS2 InChIKeys (03/02/2020)

List of suspects provided by many contributors to NormaNEWS2, collated by Kevin Thomas and colleagues at UQ. 

DOI: 10.5281/zenodo.3634963

S63

UBADWGW

Substances Detected in Drinking (DW) or Groundwater (GW)

UBADWGW Original File Lists 5-7 as XLSX (04/02/2020)

UBADWGW as XLSX, CSV (04/20/2020)

CompTox UBADWGW List

UBADWGW InChIKeys (04/20/2020)

A list of REACH registered substances (Lists 5-7) detected in drinking (DW) or groundwater (GW) that do not meet PMT criteria. Derived from a research project by Norwegian Geotechnical Institute (NGI). This couples with S36 UBAPMT (Lists 1-4) in the updated version provided by Hans Peter Arp, details in this technical note (UBA Report 126/2019).

DOI: 10.5281/zenodo.3637629

S64

NATOXAQ

NaToxAq: Natural Toxins and Drinking Water Quality - From Source to Tap

 

NaToxAq as XLSX, CSV (03/03/2020)

CompTox NATOXAQ List

NaToxAq InChIKeys (03/03/2020)

NaToxAq (https://natoxaq.ku.dk) is a European Training Network (ETN) funded by the European Union’s Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie grant agreement No 722493, to produce knowledge about natural toxins in aquatic environments. This is a list of all NaToxAq chemicals registered in MassBank within the project, provided by Tobias Schulze, UFZ.

DOI: 10.5281/zenodo.3695174

S65

UATHTARGETSGC

University of Athens GC-APCI-HRMS Target List

UATHTARGETSGC XLSX, CSV (15/04/2020)

CompTox UATHTARGETSGC List

UATHTARGETSGC InChIKeys (15/04/2020)

GC-APCI-HRMS target list of University of Athens. Provided by the research group of Prof. Nikolaos Thomaidis (http://trams.chem.uoa.gr/). 

Dataset DOI: 10.5281/zenodo.3753371

S66

EAWAGTPS

Parent-Transformation Product Pairs from Eawag

EAWAGTPS XLSX, CSV (15/05/2020)

CompTox EAWAGTPS List

EAWAGTPS InChIKeys (15/05/2020)

Parent-Transformation Product Pairs of various micropollutants from Eawag: Swiss Federal Institute for Aquatic Science and Technology (https://www.eawag.ch/en/), described in Schollee et al 2017 DOI: 10.1007/s13361-017-1797-6.

Dataset DOI: 10.5281/zenodo.3754448

S67

TBUTYLPHENOLS

List of tert-butyl phenols from KEMI

 

TBUTYLPHEOLS XLSX, CSV (01/05/2020)

CompTox TBUTYLPHENOLS List

TBUTYLPHENOLS InChIKeys (01/05/2020)

A list of tert-butyl phenols from KEMI (Swedish Chemicals Agency), partner list to BISPHENOLS. Includes exposure score. 

Dataset DOI: 10.5281/zenodo.3779848

S68

HSDBTPS

Transformation Products Extracted from HSDB Content in PubChem

HSDBTPS Structures CSV and Transformations CSV (19/12/2023) 

CompTox HSDBTPS List

HSDBTPS InChIKeys (19/12/2023)

HSDBTPS is a list of metabolites / transformation products (plus parents) extracted from the "Metabolites/Metabolism" section from HSDB (Hazardous Substance Data Bank) in PubChem (https://pubchem.ncbi.nlm.nih.gov/source/11933). Details in Krier et al. (2022) DOI: 10.1016/j.envint.2021.106885 

Dataset DOI: 10.5281/zenodo.3827487

S69

LUXPEST

 

Pesticide Screening List for Luxembourg

LUXPEST XLSX, CSV (29/07/2021)

CompTox LUXPEST List

LUXPEST InChIKeys (28/05/2020)

A pesticide screening list for Luxembourg, compiled from multiple sources by Jessy Krier, described in Krier et al. (2022) DOI: 10.1016/j.envint.2021.106885 

Dataset DOI: 10.5281/zenodo.3862688

S70

EISUSGCEIMS

Environmental Institute GC-EI-MS suspect list

EISUSGCEIMS XLSX, CSV (15/06/2020)

CompTox EISUSGCEIMS List

EISUSGCEIMS InChIKeys (15/06/2020)

GC-EI-MS suspect list of Environmental Institute. Provided by Peter Oswald, Nikiforos Alygizakis, Martina Oswaldova, Jaroslav Slobodnik.

Dataset DOI: 10.5281/zenodo.3894827

 

S71

CECSCREEN

HBM4EU CECscreen: Screening List for Chemicals of Emerging Concern Plus Metadata and Predicted Phase 1 Metabolites 

CECscreen as XLSX, CSV, README (1/7/2020)

CECscreen Metabolite DB as XLSX, CSV (1/7/2020)

CECscreen CompTox DB as XLSX, CSV (1/7/2020)

CECscreen OPERA Predictions as XLSX, CSV, README (1/7/2020)

CompTox CECSCREEN List

CECscreen InChIKeys (1/7/2020)

CECscreen Metabolite InChIKeys (1/7/2020)

 

CECScreen is part of the HBM4EU project (coord. UBA) > WP16 "emerging chemicals" (lead INRA, JP Antignac/L Debrauwer) > Task 16.1 (lead IRAS, J Vlanderen / R Vermeulen) > Main contributor (J Meijer) >Involved Partners (M Lamoree, T Hamers, S Hutinet, A, Covaci, C Huber, M Krauss, DI Walker, EL Schymanski). Meijer et al (2021) DOI: 10.1016/j.envint.2021.106511

Dataset DOI: 10.5281/zenodo.3956586.

S72

NTUPHTW

Pharmaceutically Active Substances Suspect List from National Taiwan University

NTUPHTW as XLSX, CSV (22/7/2020)

CompTox NTUPHTW List

 

NTUPHTW InChIKeys (22/7/2020)

A suspect list based on Agilent PCDLs containing pharmaceutically active substances from the College of Public Health, National Taiwan University, kindly provided by Wen-Ling Chen, details in Chen et al (2021) DOI: 10.1016/j.scitotenv.2020.141519

Dataset DOI: 10.5281/zenodo.3955664.

S73

METXBIODB

Metabolite Reaction Database from BioTransformer

MetXBioDB substances as CSV (06/11/2020)

MetXBioDB Transformations as CSV (06/11/2020)

CompTox METXBIODB List

MetXBioDB InChIKeys (06/11/2020)

The Metabolite Reaction Database, MetXBioDB, is a biotransformation database used to improve the knowledge- and machine learning-based systems of BioTransformer (http://biotransformer.ca/) by Djoumbou-Feunang et al (2019), DOI: 10.1186/s13321-018-0324-5.

Dataset DOI: 10.5281/zenodo.4056560

 

S74

REFTPS

Transformation Products and Reactions from Literature

REFTPS substances as CSV (08/12/2023)
REFTPS Transformations as CSV (08/12/2023)

CompTox REFTPS List (coming soon)

REFTPS InChIKeys (08/12/2023)

 

This dataset is for users to contribute transformation products and reactions in the literature to the NORMAN SLE, SusDat and the PubChem Transformations section.

Dataset DOI: 10.5281/zenodo.4318838

S75

CYANOMETDB

Comprehensive database of secondary metabolites from cyanobacteria

CyanoMetDB v02 as XSLXCSV

CyanoMetDB MetFrag CSV (10/05/2023)

CompTox CYANOMETDB List (19/02/2021)

CyanoMetDB v02 InChIKeys (10/05/2023)

CyanoMetDB is a comprehensive database of secondary metabolites from cyanobacteria manually curated from primary references described in Jones et al (2021), DOI: 10.1016/j.watres.2021.117017.

Dataset DOI: 10.5281/zenodo.4551528

S76

LUXPHARMA

Pharmaceuticals Marketed in Luxembourg

LUXPHARMA as XSLX, CSV (06/03/2021)

CompTox LUXPHARMA List 

LUXPHARMA InChIKeys (06/03/2021)

Pharmaceuticals marketed in Luxembourg from the CNS, provided by R. Singh et al. (2021) DOI: 10.1021/acsenvironau.1c00008). List downloaded from here.

Dataset DOI: 10.5281/zenodo.4587355.

S77

FCCDB

Food Contact Chemicals Database v5.0

FCCdb as XSLX, CSV (02/04/2021)

CompTox FOODCONTACTSDB List (20/02/2021)

FCCdb InChIKeys (02/04/2021)

FCCdb contains information on intentionally added food contact chemicals as described by Groh et al. (2020) DOI: 10.1016/j.envint.2020.106225 and DOI: 10.5281/zenodo.4296944, structures added by P. Chirsir (LCSB).

Dataset DOI: 10.5281/zenodo.4625495.

S78

SLUPESTTPS

Pesticides and TPs from SLU, Sweden

SLUPestTPs as XLSX, CSV (14/04/2021)

SLUPestTPs Transformations as CSV (14/04/2021)

CompTox SLUPESTTPS List 

SLUPestTPs InChIKeys (14/04/2021)

Suspect list of pesticides and pesticide transformation products (TPs) from SLU, created based on Sweden’s national monitoring program and the pesticide properties database (PPDB) described in Frank Menger et al (2021) DOI: 10.1021/acs.est.1c00466.

Dataset DOI: 10.5281/zenodo.4687924.

S79

UACCSCEC

Collision Cross Section (CCS) Library from UAntwerp

UACCSCEC as XLSX, CSV (20/04/2021)

CompTox UACCSCEC List 

UACCSCEC InChIKeys (20/04/2021)

Collision cross section (CCS) values of 311 adducts of 148 contaminants of emerging concern (CECs) and their metabolites measured with drift tube ion mobility high resolution mass spectrometry (positive and negative ionization, N2 drift gas) as described in Belova et al (2021) DOI: 10.1021/acs.analchem.1c00142.

Dataset DOI: 10.5281/zenodo.4704648.

S80

PFASGLUEGE

Overview of PFAS Uses

Original Files as XLSM ESI-2, ESI-3 

PFAS Substances as XLSX, CSV 

PFAS Use Information (single sheet) as XLSX, CSV (24/06/2021)

CompTox PFASGLUEGE List 

PFASGLUEGE InChIKeys (24/06/2021)

An overview of the uses of per- and polyfluoroalkyl substances (PFAS) from Glüge et al (2020) DOI: 10.1039/D0EM00291G.

Dataset DOI: 10.5281/zenodo.5029173.

S81

THSTPS

Thirdhand Smoke Specific Metabolites

THSTPS in XLSX, CSV (02/09/2021)

THSTPS Transformations in CSV (02/09/2021)

CompTox THSTPS List 

THSTPS InChIKeys (02/09/2021)

A list of Thirdhand Smoke (THS) specific metabolites compiled by Carla Merino, Noelia Ramirez and colleagues (IISPV-URV). 

Dataset DOI: 10.5281/zenodo.5394629

S82

EAWAGPMT

PMT Suspect List from Eawag

EAWAGPMT in XLSX, CSV (10/09/2021)

CompTox EAWAGPMT List 

EAWAGPMT InChIKeys (10/09/2021)

A PMT suspect screening list containing >1100 entries from Kiefer et al (2021), DOI: 10.1016/j.watres.2021.116994.

Dataset DOI: 10.5281/zenodo.5500131

S83

CCL5

Contaminant Candidate List CCL 5 (Draft)

CCL5 in XLSX, CSV (23/11/2021)

CompTox CCL5 List (coming soon…)

CCL5 InChIKeys (23/11/2021)

The CCL 5 is a (currently draft) list of contaminants that are currently not subject to any proposed or promulgated US primary drinking water regulations, but are known or anticipated to occur in public water systems. Microcystins are listed in S85. From: https://www.epa.gov/ccl/contaminant-candidate-list-5-ccl-5

Dataset DOI: 10.5281/zenodo.5533801

S84

UFZHSFPMT

PMT Suspect List from UFZ and HSF

UFZHSFPMT in XLSX, CSV (29/09/2021)

CompTox UFZHSFPMT List

UFZHSFPMT InChIKeys (29/09/2021)

A suspect screening list of 1310 potentially persistent and mobile chemicals from UFZ and HSF, described in Neuwald, Muschket et al. (2021) DOI: 10.1016/j.watres.2021.117645 & 10.5281/zenodo.5503379

Dataset DOI: 10.5281/zenodo.5535287

S85

MICROCYSTINS

MICROCYSTINS from CyanoMetDB

MICROCYSTINS in XLSX, CSV (10/11/2021)

CompTox MICROCYSTINS List (coming soon…)

MICROCYSTINS InChIKeys (10/11/2021)

A list of over 300 microcystins extracted from CyanoMetDB (latest version), mostly of natural origin. Provided by L. Janssen, Eawag.

Dataset DOI: 10.5281/zenodo.5665355

S86

TATTOOINK

TATTOOINK as per EU regulation 2020/2081

TATTOOINK in XLSX, CSV (18/11/2021)

CompTox TATTOOINK List 

TATTOOINK InChIKeys (18/11/2021)

A list of regulated ingredients for tattoo ink and permanent make up, Appendix 13 added to Commission Regulation (EU) 2020/2081, 14 December 2020 amending Annex XVII of REACH.

Dataset DOI: 10.5281/zenodo.5710243

S87

CHLORINETPS

List of chlorination byproducts of 137 CECs and small disinfection byproducts

CHLORINETPS in XLSX, CSV (09/12/2021)

CompTox CHLORINETPS List 

CHLORINETPS InChIKeys (09/12/2021)

A list of chlorination byproducts of 137 contaminants of emerging concern (CECs) and small molecular weight disinfection byproducts from the CHLORINE_TPs database, described in Postigo et al DOI: 10.1016/j.teac.2021.e00148. 91% are amenable to LC-ESI-HRMS.

Dataset DOI: 10.5281/zenodo.5767356

S88

UBABIOCIDES

List of Prioritized Biocides from UBA

UBABIOCIDES in XLSX, CSV (09/12/2021)

CompTox UBABIOCIDES List 

UBABIOCIDES InChIKeys
(09/12/2021)

A merged list of prioritized biocidal active substances provided by UBA (German Environment Agency) and relevant transformation products, released Sept. 2021 (PDF) and updating UBA Texte 114/2017

Dataset DOI: 10.5281/zenodo.5767494

S89

PRORISKPFAS

List of PFAS Compiled from NORMAN SusDat

PRORISKPFAS in XLSX, CSV (09/12/2021)

CompTox PRORISKPFAS List 

PRORISKPFAS InChIKeys
(09/12/2021)

A compiled list of 4777 PFAS occurring in NORMAN SusDat, created by merging SLE lists S9, S14, S25, S46, and S80 and searching for additional fluorinated content in SusDat. Provided by Kelsey Ng, EI (manuscript in prep.).

Dataset DOI: 10.5281/zenodo.5769582

S90

ZEROPMBOX1

ZeroPM Box 1 Substances

ZeroPM Box 1 as XLSX, CSV (15/01/2022)

CompTox ZEROPMBOX1 List 

ZeroPM Box1 InChIKeys (15/01/2022)

This list contains representative PFAS, triazoles and triazines, the "Box 1" substances to kick-off the H2020 project ZeroPM (https://zeropm.eu).

Dataset DOI: 10.5281/zenodo.5854251

S91

CECTOYS

Chemicals of Emerging Concern (CECs) in plastic toys

CECTOYS in XLSX, CSV (31/01/2022)

CECTOYS InChIKeys (31/01/2022)

 

A list of 126 Chemicals of EmergingConcern (CECs) found in plastic toys described in Aurisano et al. The list is categorized into four based on being included in regulatory lists of concern as well as reported hazard index (HI) and child cancer risk (CCR) based criteria. DOI: 10.1016/j.envint.2020.106194.

Dataset DOI: 10.5281/zenodo.5933614

S92

FLUOROPHARMA

List of 340 ATC classified fluoro-pharmaceuticals

FLUOROPHARMA in XLSX, CSV (05/02/2022)

CompTox List FLUOROPHARMA (coming soon…)

FLUOROPHARMA InChIKeys (05/02/2022)

A list of 340 fluoro pharmaceuticals classified as per WHO's Anatomical Therapeutic Chemical (ATC) classification based on their medical application, described in Inoue et al DOI: 10.1021/acsomega.0c00830.

Dataset DOI: 10.5281/zenodo.5979647

S93

CECMOUTHING

Chemicals of Emerging Concern (CECs) in children's mouthing exposure

CECMOUTHING Substances in XLSX, CSV (05/02/2022)

CECMOUTHING Values in XLSX, CSV (05/02/2022)

CECMOUTHING InChIKeys (05/02/2022)

A dataset of 60 Chemicals of Emerging Concern (CECs) and their chemical migration rate into saliva due to mouthing exposure in children studied in Aurisano et. al DOI: 10.1038/s41370-021-00354-0.

Dataset DOI: 10.5281/zenodo.5979673

S94

FLUOROPEST

List of 423 FRAC/HRAC/IRAC classified fluoro-agrochemicals

FLUOROPEST in XLSX, CSV (21/02/2022)

CompTox List FLUOROPEST (coming soon…)

FLUOROPEST InChIKeys (21/02/2022)

A list of 423 Fungicide Resistance Action Committee (FRAC), Herbicide Resistance Action Committee (HRAC) or Insecticide Resistance Action Committee (IRAC) classified fluoro-agrochemicals based on their chemotype and mode of action, described in Ogawa et al DOI: 10.1016/j.isci.2020.101467.

Dataset DOI: 10.5281/zenodo.6201559

S95

PFASANEXCH

PFAS List from the NORMAN PFAS Analytical Exchange Activity

PFASANEXCH in XLSX, CSV (25/03/2022)

PFASANEXCH InChIKeys (25/03/2022)

 

A list from the PFAS Analytical Exchange Activity, part of NORMAN Joint Programme of Activities (JPA) 2021 coordinated by UK Environment Agency. 
This activity aimed to gain an understanding of the current analytical capability of PFAS as Limit of Detection (LOD) in participating international laboratories.

Dataset DOI: 10.5281/zenodo.6384309

S96

ECIPFAS

Updatable List to add PFAS Structures to Public Resources from ECI (UniLu)

ECIPFAS in XLSX, CSV (28/03/2022)

ECIPFAS InChIKeys
(28/03/2022)

This dataset is for users to contribute PFAS from the literature or other documents to the NORMAN SLE, SusDat and PubChem (to fill database gaps).

Dataset DOI: 10.5281/zenodo.6389740

S97

UBABPAALT

List of Bisphenol A Alternatives from UBA UBABPAALT as XLSX, CSV (01/04/2022) UBABPAALT InChIKeys (01/04/2022)

A list of Bisphenol A alternatives provided by UBA (German Environment Agency) from UBA Report 123/2019.

Dataset DOI: 10.5281/zenodo.6405325

S98 TIRECHEM Tire-Related Chemicals in Environment from Literature TIRECHEM as XLSX, CSV (01/04/2022) TIRECHEM InChIKeys (01/04/2022)

This list includes tire-related chemicals found in the environment plus analytical data from literature studies and will be expanded as new data is published.

Dataset DOI: 10.5281/zenodo.6405358

S99

ANSESEDC

List of potential endocrine disrupting compounds (EDCs) from ANSES

ANSESEDC as XLSX, CSV (29/11/2022)

ANSESEDC InChIKeys (29/11/2022)

A list of 908 potential endocrine disrupting compounds (EDCs) from ANSES to be assessed for their endocrine disrupting properties under France’s Second National Endocrine Disruptor Strategy (SNPE 2). List kindly provided by Sandrine Andres, INERIS.

Dataset DOI: 10.5281/zenodo.7375702

S100

PFASREACH

List of PFAS identified in REACH 2019

PFASREACH as XLSX, CSV (14/12/2022)

PFASREACH InChIKeys (14/12/2022)

A List of PFAS covered under REACH Reg. (EC) No 1272/2008 in September 2019. Collaborative effort between Hans Peter Arp (NGI) and Emma Schymanski (LCSB) within ZeroPM (EU H2020 grant 101036756).

Dataset DOI: 10.5281/zenodo.7436202

S101

MTMDUST

List of chemicals characterised in indoor dust samples

MTMDUST as XLSX, CSV (16/11/2022)

MTMDUST InChIKeys (16/11/2022)

A list of 300 chemicals characterised with identification confidence level of ≥ 3 found in retrospective analysis of 30 dust samples from 4 different indoor settings described in Dubocq et al. (2022).

DOI: 10.20517/jeea.2022.23

Dataset DOI: 10.5281/zenodo.7327063

S102

PARCPFAS

List of PFAS from PARC WP4

PARCPFAS as XLSX, CSV (27/01/2023)

PARCPFAS InChIKeys (27/01/2023)

A list of PFAS prioritized by Work Package 4 (WP4, Task 4.2) in the European Partnership for the Assessment of Risks from Chemicals (PARC), provided by Stefano Polesello and Sara Valsecchi, IRSA-CNR, Italy.

Dataset DOI: 10.5281/zenodo.7576113 

S103

NORMANUVCB

NORMAN Dataset of Curated UVCB Mappings

NORMANUVCB as XLSX (all) or CSV (Chemicals, UVCBs, Products) (27/06/2023)

NORMANUVCB InChIKeys (27/06/2023)

A curated NORMAN Network effort to provide information for substances of Unknown or Variable Composition, Complex Reaction Products, or Biological Materials (UVCBs).

Dataset DOI: 10.5281/zenodo.7414795

S104

UKVETMED

UK Veterinary Medicines Directorate's List

UKVETMED as XLSX, CSV (05/04/2022)

UKVETMED InChIKeys (05/04/2022)

UK Veterinary Medicines Directorate's list of all veterinary medicines permitted for use in the UK kindly compiled as follow-up to the Prioritisation and Early Warning System (PEWS) for chemicals of emerging concern in England by Samuel Fletcher, Veterinary Medicines Directorate (UK) and provided by Kerry Sims, Environment Agency (UK), Dataset DOI: 10.5281/zenodo.7802120

S105

P65CHEM

Californian Proposition 65 warning list of chemicals

P65CHEM as XLSX, CSV (07/04/2023)

P65CHEM InChIKeys (07/04/2023)

Proposition 65 warning list of chemicals published by the California Office of Environmental Health Hazard Assessment.

DOI: 10.5281/zenodo.7808219

S106

AQUAlity19

EU AQUAlity's water analysis list 2019

AQUAlity19 as XLSX, CSV (01/07/2023) AQUAlity19 InChIKeys 
(01/07/2023)

List of compounds found in surface and wastewater sampling within the European project AQUAlity2019 funded by the European Union under the Marie Skłodowska-Curie Actions (MSCA) –  Innovative Training Networks (Call: H2020-MSCA-ITN-2017) Project N. 765860.

The list was kindly provided by Azziz Assoumani, INERIS.

Dataset DOI: 10.5281/zenodo.8101975

S107

AQUAlity20

EU AQUAlity's water analysis list 2020

AQUAlity20 as XLSX, CSV (01/07/2023)

AQUAlity20 InChIKeys 
(01/07/2023)

List of compounds found in surface and wastewater sampling within the European project AQUAlity2020 funded by the European Union under the Marie Skłodowska-Curie Actions (MSCA) –  Innovative Training Networks (Call: H2020-MSCA-ITN-2017) Project N. 765860.

The list was kindly provided by Azziz Assoumani, INERIS.

Dataset DOI: 10.5281/zenodo.8102040

S108

SINLIST

SIN (Substitute It Now) list of hazardous chemicals by ChemSec

SINLIST as XLSX, CSV (01/07/2023)

SINLIST InChIKeys (01/07/2023)

SIN (Substitute It Now) list of hazardous chemicals used in a wide variety of articles, products and manufacturing processes around the globe developed by the non-profit ChemSec.

The list was kindly provided by Anna Lennquist (ChemSec, Sweden) and Hans Peter Arp (NGI, NTNU, Norway).

Dataset DOI: 10.5281/zenodo.8109044

S110

DUTCHUSE

Dutch Prioritized Chemical Use Categories

DUTCHUSE as XLSX, CSV 

(04/10/2023)

DUTCHUSE

InChIKeys (04/10/2023)

List of 1700+ compounds and their use categories assigned within a Dutch prioritization exercise.

This list is a translation of the file kindly provided by Anja Derksen, AD eco advies.

Dataset DOI: 10.5281/zenodo.8406129

S111

PMTPFAS

Fluorine-containing Compounds in PMT Suspect Lists

PMTPFAS as XLSX, CSV

(07/10/2023)

PMTPFAS InChIKeys (07/10/2023)

List of fluorine-containing compounds extracted from existing suspect lists for PMT (persistent, mobile, toxic) compounds, currently S36 UBAPMT, S82 EAWAGPMT and S84 UFZHSFPMT. 

Dataset DOI: 10.5281/zenodo.8417075

S112

FCCMIGEX

List of Migrating & Extractable Food Contact Chemicals (FCCmigex) by FPF

 

FCCMIGEX as XLSXCSV
(22/01/24)
FCCMIGEX 
InChIKeys (22/01/24)

List of migrating and extractable food contact chemicals (FCCmigex) by the Food Packaging Forum from Geueke et al (2023) DOI: 10.1080/10408398.2022.2067828 and available as browseable FCCMIGEX database, provided by Birgit Geueke & Lindsey Parkinson (FPF, CH). 

Dataset DOI: 10.5281/zenodo.10551195

   

S113

SWISSPHARMA24 

2024 Swiss Pharmaceutical List with Metabolites

SWISSPHARMA24 as XLSX, CSV (13/01/2024)

SWISSPHARMA24 InChIKeys (13/01/2024)

A list of 268 pharmaceuticals compiled based on Swiss use data, complemented with 1546 metabolites based on literature search. Provided by Corina Meyer, Eawag, Switzerland.

Dataset DOI: 10.5281/zenodo.10501044

 

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. PubChem offers batch identifier conversion at the ID Exchange: https://pubchem.ncbi.nlm.nih.gov/idexchange/idexchange.cgi to convert Names, InChIKeys etc; note that CAS numbers can be converted via Synonym searching.
  3. 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.
  4. 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.
  5. There are many functions available in R: contact Emma Schymanski at emma.schymanski@uni.lu for more information if interested.