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NORMAN Suspect List Exchange
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 | ||
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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.
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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 |
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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 |
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S3 | NORMANCT15 | NORMAN Collaborative Trial Targets and Suspects |
CompTox NORMANCT15 List |
LC-MS InChIKeys (31/10/2016) GC-MS InChIKeys (31/10/2016) |
Schymanski et al. 2015. |
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S4 | UJIBADE | University of Jaume I |
Bade et al CSV, XLSX (3/10/2017) CompTox UJIBADE List |
(28/11/2015) |
Bade et al 2015, Sci. Tot. Environ. 538: 934-941. |
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S5 | KWRSJERPS | KWR Drinking Water Suspect List |
KWR Suspects CSV, XLSX (3/10/2017) CompTox KWRSJERPS List |
(15/03/2016)
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Sjerps et al. 2016 Water Research 93: 254-264. |
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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 |
(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.) |
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S7 | EAWAGSURF | Eawag Surfactants Suspect List |
Plus representative structures: CSV, XLSX (21/11/2020) CompTox EAWAGSURF List |
EAWAGSURF Representative InChIKeys (21/11/2020) |
Schymanski et al. 2014. |
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S8 | ATHENSSUS | University of Athens Surfactants and Suspects List |
Gago Ferrero et al CSV, XLSX (3/10/2017) CompTox ATHENSSUS List |
(28/01/2016) |
Gago-Ferrero et al. 2015. DOI: 10.1021/acs.est.5b03454 |
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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 |
(26/11/2015)
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Kindly supplied by Xenia Trier, David Lunderberg and colleagues. |
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S10 | SWISSPHARMA | Pharmaceutical List with Consumption Data |
Swiss Pharma CSV, XLSX (3/10/2017) CompTox SWISSPHARMA List |
(02/05/2017) |
Table S2 from Singer et al. 2016. |
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S11 | SWISSPEST | Swiss Insecticides, Fungicides and TPs |
Swiss Pesticides CSV, XLSX (3/10/2017) CompTox SWISSPEST List |
(08/05/2017)
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Table S1 from Moschet et al. 2013. |
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S12 | NORMANEWS | NormaNEWS for Retrospective Screening of New Emerging Contaminants |
NormaNEWS CSV, XLSX (3/10/2017) CompTox NORMANEWS List |
(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
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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
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(4/05/2017)
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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. |
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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 |
(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. |
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S15 | NORMANPRI | NORMAN Priority List |
NORMAN Priority CSV (13/7/2017) CompTox NORMAN Priority List |
(16/05/2017) |
Priority substances from NORMAN WG-1 (Prioritisation), provided by Valeria Dulio. |
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S16 | FRENCHLIST | French Monitoring List |
French List CSV (8/05/2017) CompTox French Monitoring List |
(8/05/2017) |
Provided by Valeria Dulio, curated by Reza Aalizadeh, University of Athens. |
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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. |
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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. |
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S19 | MZCLOUD | mzCloud Compounds |
mzCloud Compounds XLSX, CSV (01/04/2019) CompTox mzCloud List |
(01/04/2019) |
List of compounds on the mzCloud mass spectral database, provided by Robert Mistrik, update by Nikiforos Alygizakis. |
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S20 | BISPHENOLS |
Bisphenols |
Bisphenols CSV, XLS (01/05/2020) CompTox Bisphenols List |
(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. |
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S21 | UATHTARGETS |
University of Athens Target List |
Target List CSV, XLSX (8/2/2022) CompTox UATHTARGETS List |
(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 |
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S22 | EPACONS |
US EPA Consumer Product Suspect List |
Original File XLSX (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. |
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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. |
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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. |
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S25 | OECDPFAS | List of PFAS from the OECD |
OECD PFAS Original List (20/06/2018) 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 |
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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). |
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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. |
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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. |
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S29 | Toxic Plant Phytotoxin (TPPT) Database |
TPPT Original File (27/06/2018) 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 |
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S30 | 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. |
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S31 | Wiley Registry of Tandem Mass Spectral Data, MSforID |
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 |
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S32 | >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. |
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S33 | 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). |
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S34 | 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. |
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S35 | 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 |
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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). |
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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. |
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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. |
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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. |
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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. |
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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. |
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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. |
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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. |
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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. |
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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. |
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S46 | PFASNTREV19 | List of PFAS reported in Non-Target HRMS Studies (Liu et al 2019) |
Table 1 from Liu et al as PDF 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. |
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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. |
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Database of Chemicals associated with Plastic Packaging (CPPdb) |
CPPdb Original File (List A and B) XLSX (06/03/2019)
CompTox CPPDBLISTA 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
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S50 | CCSCOMPEND | The Unified Collision Cross Section (CCS) Compendium |
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/ |
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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) |
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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 |
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UFZWANATARG | Target Compounds from UFZ WANA |
Target List as XLSX, CSV (11/08/2019) CompTox UFZWANATARG List |
List of target compounds (LC and GC) measured at WANA, UFZ (Leipzig, Germany), provided by Tobias Schulze and Martin Krauss. |
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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. |
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S55 | >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. |
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S56 | 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 |
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S57 |
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). |
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S58 |
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. |
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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). |
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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. |
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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 |
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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. |
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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). |
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S64 |
NATOXAQ |
NaToxAq: Natural Toxins and Drinking Water Quality - From Source to Tap
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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. |
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S65 |
UATHTARGETSGC |
University of Athens GC-APCI-HRMS Target List |
UATHTARGETSGC XLSX, CSV (23/02/2024) CompTox UATHTARGETSGC List |
UATHTARGETSGC InChIKeys (23/02/2024) |
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 |
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S66 |
EAWAGTPS |
Parent-Transformation Product Pairs from Eawag |
EAWAGTPS XLSX, CSV (07/02/2024) CompTox EAWAGTPS List |
EAWAGTPS InChIKeys (07/02/2024) |
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 |
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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 |
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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 |
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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 |
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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
|
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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. |
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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. |
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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
|
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S74 |
REFTPS |
Transformation Products and Reactions from Literature |
REFTPS substances 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 |
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S75 |
CYANOMETDB |
Comprehensive database of secondary metabolites from cyanobacteria |
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 |
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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. |
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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. |
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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. |
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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. |
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S80 |
PFASGLUEGE |
Overview of PFAS Uses |
Original Files as XLSM ESI-2, ESI-3 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. |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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S91 |
CECTOYS |
Chemicals of Emerging Concern (CECs) in plastic toys |
CECTOYS InChIKeys (31/01/2022)
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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 |
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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 |
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S93 |
CECMOUTHING |
Chemicals of Emerging Concern (CECs) in children's mouthing exposure |
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 |
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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 |
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S95 |
PFASANEXCH |
PFAS List from the NORMAN PFAS Analytical Exchange Activity |
PFASANEXCH InChIKeys (25/03/2022)
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A list from the PFAS Analytical Exchange Activity, part of NORMAN Joint Programme of Activities (JPA) 2021 coordinated by UK Environment Agency. Dataset DOI: 10.5281/zenodo.6384309 |
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S96 |
ECIPFAS |
Updatable List to add PFAS Structures to Public Resources from ECI (UniLu) |
ECIPFAS InChIKeys |
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 |
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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 |
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S98 | TIRECHEM | Tire-Related Chemicals in Environment from Literature | TIRECHEM as XLSX, CSV (13/05/2024) |
TIRECHEM InChIKeys (13/05/2024) |
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 |
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S99 |
ANSESEDC |
List of potential endocrine disrupting compounds (EDCs) from ANSES |
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 |
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S100 |
PFASREACH |
List of PFAS identified in REACH 2019 |
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 |
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S101 |
MTMDUST |
List of chemicals characterised in indoor dust samples |
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). Dataset DOI: 10.5281/zenodo.7327063 |
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S102 |
PARCPFAS |
List of PFAS from PARC WP4 |
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 |
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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 |
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S104 |
UKVETMED |
UK Veterinary Medicines Directorate's List |
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 |
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S105 |
P65CHEM |
Californian Proposition 65 warning list of chemicals |
P65CHEM InChIKeys (07/04/2023) |
Proposition 65 warning list of chemicals published by the California Office of Environmental Health Hazard Assessment. |
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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 |
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S107 |
AQUAlity20 |
EU AQUAlity's water analysis list 2020 |
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 |
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S108 |
SINLIST |
SIN (Substitute It Now) list of hazardous chemicals by ChemSec |
SINLIST InChIKeys (08/05/2024) |
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 |
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S109 | PARCEDC | List of 7074 potential endocrine disrupting compounds (EDCs) by PARC T4.2 |
(08/04/2024) |
(08/04/2024) |
A comprehensive list of 7074 endocrine disruptors compiled by PARC T4.2., including assessments by EU and national regulators, NORMAN SusDat and more, complemented with VEGA and ToxCast models and data. List provided by Sandrine Andres and Valeria Dulio, INERIS. Dataset DOI : 10.5281/zenodo.10944199 |
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S110 |
DUTCHUSE |
Dutch Prioritized Chemical Use Categories |
(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 |
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S111 |
PMTPFAS |
Fluorine-containing Compounds in PMT Suspect Lists |
(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 |
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S112 |
FCCMIGEX |
List of Migrating & Extractable Food Contact Chemicals (FCCmigex) by FPF
|
FCCMIGEX as XLSX, CSV (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 |
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S113 |
SWISSPHARMA24 |
2024 Swiss Pharmaceutical List with Metabolites |
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 |
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S114 | SLUAMTPS |
Antimicrobial Transformation Products from SLU |
Substances as CSV (02/02/2024) |
SLUAMTPS InChIKeys (02/02/2024) |
A list of 3500 antimicrobial transformation products (TPs) based on a current list of registered antibiotics, several prediction mechanisms and the Löffler et al. 2023 review findings (DOI:10.1021/acs.est.2c09854). Contributed by Paul Löffler, SLU. Dataset DOI : 10.5281/zenodo.10611137 |
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S115 | EIEQSDWLGC |
EQS Directive and Watch List for GC from Environmental Institute |
(23/02/2024) |
EIEQSDWLGC InChIKeys (23/02/2024) |
A list of 119 GC amenable compounds from the EQS Directive (2013/39/EU) and its proposed update ((COM(2022) 540 final). List kindly provided by Peter Oswald, EI. Dataset DOI : 10.5281/zenodo.10695960 |
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S116 | REFCCS | Collision Cross Section (CCS) Values from Literature |
REFCCS as CSV Substances as CSV (08/04/2024) |
REFCCS InChIKeys (08/04/2024) |
This dataset is an entry point for users to contribute collision cross section values from the literature for addition to the NORMAN SLE, SusDat and the PubChem Collision Cross Section annotations. Dataset DOI : 10.5281/zenodo.10939882 |
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S117 |
PFASFCCDB |
140 PFAS from FCCdb |
(25/04/2024) |
PFASFCCDB InChIKeys (25/04/2024) |
A list of 140 PFAS from the Food Contact Chemical database (FCCdb see S77) referenced in Phelps et al (2024) (DOI: 10.1021/acs.est.3c03702) Dataset DOI: 10.5281/zenodo.11065905 |
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S118 | PFASFCCMIGEX | 68 PFAS in Migrating & Extractable Food Contact Chemicals (FCCmigex) |
(30/04/2024) |
PFASFCCMIGEX InChIKeys (30/04/2024) |
68 PFAS in migrating and extractable food contact chemicals (FCCmigex see S112) by the Food Packaging Forum referenced in Phelps et al (2024) (DOI: 10.1021/acs.est.3c03702). Dataset DOI: 10.5281/zenodo.11090483 |
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S119 | PLASTCHEM | List of Plastchem database chemicals |
PLASTCHEM as XLSX, CSV (coming soon) |
PLASTCHEM InChIKeys (coming soon) |
List of plastic chemicals contained in Plastchem report and database (version 1.0, 2024) Dataset DOI: 10.5281/zenodo.13834058 |
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S120 | DUSTCT2024 | Substances from Second NORMAN Collaborative Dust Trial |
(24/09/2024) |
DUSTCT2024 InChIKeys (24/09/2024) |
List of substances detected via GC-MS and LC-MS from the second NORMAN collaborative dust trial initiated in 2020, including classification and detection information as described in Haglund et al (submitted 2024). Dataset DOI: 10.5281/zenodo.13835254 |
There are several options available to interconvert chemical identifiers:
- 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.
- 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.
- 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.
- 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.
- There are many functions available in R: contact Emma Schymanski at emma.schymanski@uni.lu for more information if interested.