Ex-European Chemicals Bureau : Computational Toxicology - EC Inventory - EINECS (European INventory of Existing Commercial chemical Substances)

About

Overview:

In the EU regulatory framework, Existing Chemical substances are those substances listed in EINECS (European INventory of Existing Commercial chemical Substances), an inventory of substances that were deemed to be on the European Community market between 1 January 1971 and 18 September 1981. EINECS was drawn up by the European Commission in the application of Article 13 of Directive 67/548/EEC, as amended by Directive 79/831/EEC, and in accordance with the detailed provisions of Commission Decision 81/437/EEC. In 1993 the Council adopted Council Regulation (EEC) 793/93, more commonly known as the ESR (Existing Substances Regulation), thereby introducing a comprehensive framework for the evaluation and control of existing chemical substances. The EINECS list contains 100,204 substances and is stored on this website: ESIS.

Data

Downloads include:

  • A file (delimited text file) including the raw data stored in ESIS (100,204 chemicals). The following fields are included: EC number, CAS, Name and Formula.
  • A processed file (delimited text file or sd file) with structures (SMILES codes). The file includes 72,561 structures (SMILES). More information on the information included is reported in the document on the "Generation and quality control of EINECS structures".
  • A processed file (delimited text file or sd file) with structures (SMILES codes) suitable for (Q)SAR analysis. For compounds with two or more fragments, the larger fragment was retained and the smaller removed. Structures were charged according the pKa for the functional groups at pH 7.4.

Openness

Ex-European Chemicals Bureau copyright notice says:

Unless otherwise indicated, the information available from this site is within the public domain. Public domain information on the EEA web pages may be downloaded free of charge, and reproduced provided the source is acknowledged*.

However, this site also contains a substantial amount of material, such as full text of reports and summaries, fact-sheets, datasets and databases, which is copyright protected and is marked as such. For such material, the agency as copyright holder retains the rights for reproduction or redistribution.

Daten und Ressourcen

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Zusätzliche Informationen

Feld Wert
Quelle http://ecb.jrc.ec.europa.eu/qsar/information-sources/ec_inventory/

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