A list of PFAS (per- and polyfluoroalkyl substances) kindly supplied by Xenia Trier, David Lunderberg and colleagues. Detailed reference information in source files. Dataset DOI: 10.5281/zenodo.2621988.

Nov 14 2019 update: added extra CSV for PubChem import. 12 March 2022 update: removed InChIKey duplicates and solvents from IK file.

PFAS Highly Fluorinated Substances List, taken from Appendix 2 of the Swedish Chemicals Agency KEMI Report 7/15. Provided by Stellan Fischer, KEMI. Registration and mapping to CompTox Dashboard by Antony Williams, US EPA. Dataset DOI: 10.5281/zenodo.2621524.

Nov 17 2019 update: added CSV files for PubChem upload.

List of PFAS (per- and polyfluoroalkyl substances) from the OECD, provided by Zhanyun Wang. PFAS are a group of man-made chemicals that includes PFOA, PFOS, GenX, and many other chemicals. Details in this OECD Monograph. Extensive registration and curation performed by CompTox Dashboard team (see CompTox files). Dataset DOI: 10.5281/zenodo.2648775.

Nov 14 update: added CSV. Feb 6, 2020: minor SMILES corrections in CSV for PubChem upload. 12 Mar 2022: corrected structure for DTXSID90703694.

List of PFAS (per- and polyfluoroalkyl substances) compiled in the non-target high resolution mass spectrometry (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. Dataset DOI: 10.5281/zenodo.2656744

Update Feb 6, 2020: minor SMILES corrections to CSV for PubChem upload.

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.

This data collection contains:

• Original ESI files (ESI-2.xlsm, ESI-3.xlsm) CC-BY-NC
• ESI-3 on a single sheet with structure mappings (as XLSX and CSV)
• ESI-2 on a single sheet with structure mappings (as XLSX and CSV) [added Jan 2022]
• PFASGLUEGE substances (unique structural information, as XLSX and CSV) [including ESI2 Jan 2022]
• InChIKey and DTXSID mapping files
• Additional mapping files to value add ESI-2 and ESI-3 content as a zip file (also on GitLab).

Huge thanks to Parviel Chirsir for the FAIRification of this set.

Update 21-22 March 2022: adjusted use information for the classification tree.

A compiled list of 4777 PFAS compounds 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, described in Ng et al DOI: 10.1016/j.jhazmat.2022.129276. Dataset DOI: 10.5281/zenodo.5769582.

Mapping to CID and DTXSID provided by ECI. v0.1.2: fixed NS00111947 to correct structure (CID 85993549 not 53471611).

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.

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.5979646.

Structural identifiers and mapping to DTXSID, CASRN provided by ECI. v0.1.1: removed three non-F containing entries (CIDs 1061, 5360545, 56603655) and added information for CID 3039780. 

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.6201558.

Structural identifiers and mapping to DTXSID, CASRN provided by ECI.

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, such as Limit of Detection (LOD) in participating international laboratories. Dataset DOI: 10.5281/zenodo.6384309.