Commit 05772ac6 authored by Emma Schymanski's avatar Emma Schymanski
Browse files

Updated S74, added S90

parent 1ec1e48e
......@@ -73,7 +73,7 @@ S70 | EISU S71 | CECSCREEN | HBM4EU CECscreen: Screening List for Chemicals of Emerging Concern "HBM4EU CECscreen is a suspect screening list for Chemicals of Emerging Concern (CECs) plus metadata and predicted Phase 1 metabolites; this list contains the CECs only. 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). Further details in Meijer et al (2021) DOI: 10.1016/j.envint.2021.106511. Dataset DOI: 10.5281/zenodo.3956586" HBM yes med Related data in multiple files S72 | NTUPHTW | Pharmaceutically Active Substances from National Taiwan University "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" Pharma|Vet yes done Done S73 | METXBIODB | Metabolite Reaction Database from BioTransformer "The Metabolite Reaction Database, MetXBioDB, is a biotransformation database used to improve the knowledge- and machine learning-based systems of BioTransformer ( by Djoumbou-Feunang et al (2019), DOI: 10.1186/s13321-018-0324-5. Dataset DOI: 10.5281/zenodo.4056560" TPs yes high Done S74 | REFTPS | Transformation Products and Reactions from Literature This dataset is designed to provide an entry point for users to contribute transformation products and reactions documented in the literature for addition to the NORMAN SLE and PubChem Transformations section. Dataset DOI: 10.5281/zenodo.4318838 TPs no med work in progress S74 | REFTPS | Transformation Products and Reactions from Literature This dataset is designed to provide an entry point for users to contribute transformation products and reactions documented in the literature for addition to the NORMAN SLE and PubChem Transformations section. Dataset DOI: 10.5281/zenodo.4318838 TPs no med work in progress S75 | CyanoMetDB | Comprehensive database of secondary metabolites from cyanobacteria "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" NP|Lit|Toxins yes high Done S76 | LUXPHARMA | Pharmaceuticals Marketed in Luxembourg "Pharmaceuticals marketed in Luxembourg, as published by d'Gesondheetskeess (CNS, la caisse nationale de sante,, mapped by name to structures using CompTox by R. Singh et al. (in prep.). List downloaded from Dataset DOI: 10.5281/zenodo.4587355" Pharma no med Done S77 | FCCDB | Food Contact Chemicals Database v5.0 "The Food Contact Chemicals database (FCCdb, DOI: 10.5281/zenodo.3240108) is a compilation of information on over 12,000 intentionally added food contact chemicals extracted from publicly available sources such as legislation or industry inventories for different types of food contact materials and selected sources of hazard information, as described by Groh et al. 2021 (see DOI: 10.1016/j.envint.2020.106225). Structural information for ~6000 entries where clear mappings could be found was added by P. Chirsir into FCCdb Version 5, prior to hosting it on the NORMAN Suspect List Exchange (see Dataset DOI: 10.5281/zenodo.4625495). Further detailed descriptions for each sub-category in the classification tree can be found in the ReadMe tab of the FCCdb spreadsheet file, or in the respective sub-category tooltips ('?' boxes)." Food yes high work in progress
......@@ -89,3 +89,4 @@ S86 | TATTOOINK S87 | CHLORINETPS | List of Chlorination Byproducts of 137 CECs and Small Disinfection Byproducts "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" DBP yes high to discuss (lots of detail) S88 | UBABIOCIDES | List of Prioritized Biocides from UBA "A merged list of prioritized biocidal active substances provided by UBA (German Environment Agency) with relevant transformation products of various environmental compartments from 10 different entry paths. Addendum ( released Sept. 2021, updating UBA Texte 114/2017 ( Dataset DOI: 10.5281/zenodo.5767494" Pest yes high to discuss (lots of detail) S89 | PRORISKPFAS | List of PFAS Compiled from NORMAN SusDat "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. Manuscript in preparation entitled: ""Target and suspect screening of PFAS in wastewater, river water, ground water and biota samples in the Danube River Basin"". Dataset DOI: 10.5281/zenodo.5769582" PFAS no none Structures only S90 | ZEROPMBOX1 | ZeroPM Box 1 Substances "This list contains representative PFAS, triazoles and triazines, the ""Box 1"" substances to kick-off the H2020 project ZeroPM ( Dataset DOI: 10.5281/zenodo.5854251" PMT no low
......@@ -76,7 +76,7 @@ S70_EISUSGCEIMS S70. S71_CECSCREEN S71.0.1.0 22-Jul-20 10.5281/zenodo.3956586 source_SMILES CompoundName_main|CAS_main 10.1016/j.envint.2021.106511 S72_NTUPHTW S72.0.1.0 22-Jul-20 10.5281/zenodo.3955664 SMILES InChIKey Name|IUPAC_Name|CAS 10.1016/j.scitotenv.2020.141519 S73_METXBIODB S73.0.1.3 5-Nov-20 10.5281/zenodo.4056560 SMILES InChIKey InChI Name|Synonym|Synonym2 10.1186/s13321-016-0115-9/ S74_REFTPS S74.0.5.0 8-Jan-22 10.5281/zenodo.4318838 SMILES InChIKey Name|Synonym S74_REFTPS S74.0.5.1 15-Jan-22 10.5281/zenodo.4318838 SMILES InChIKey Name|Synonym S75_CYANOMETDB S75.0.1.1 25-Feb-21 10.5281/zenodo.4551528 CyanoMetDB_Identifier SMILES InChlKey InChI CompoundName_CSV|Synonyms|IUPAC_name 10.1101/2020.04.16.038703 | 10.1016/j.watres.2021.117017 S76_LUXPHARMA S76.0.1.0 6-Mar-21 10.5281/zenodo.4587355 SMILES INCHIKEY INCHI_STRING CNS_Numero_National|INPUT|PREFERRED_NAME S77_FCCDB S77.0.1.1 2-Apr-21 10.5281/zenodo.4625495 SMILES InChIKey InChI Name|CAS number or CFSAN id 10.1016/j.envint.2020.106225|10.5281/zenodo.4296944
......@@ -92,3 +92,4 @@ S86_TATTOOINK S86.0.1.2 3- S87_CHLORINETPS S87.0.1.0 8-Dec-21 10.5281/zenodo.5767356 SMILES StdInChIKey StdInChI Systematic_name 10.1016/j.teac.2021.e00148 S88_UBABIOCIDES S88.0.1.1 9-Dec-21 10.5281/zenodo.5767494 SMILES InChIKey InChI Preferred_Name|Synonym S89_PRORISKPFAS S89.0.1.0 9-Dec-21 10.5281/zenodo.5769582 SMILES_MS_ready StdInChIKey StdInChI S90_ZEROPMBOX1 S90.0.1.0 15-Jan-22 10.5281/zenodo.5854251 SMILES InChIKey InChI Name|CAS
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