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Volume 3 Supplement 1

4th German Conference on Chemoinformatics: 22. CIC-Workshop

An online-system for the evaluation of hazardous substances

Chemistry Central Journalvolume 3, Article number: P70 (2009) | Download Citation

More than 50 million compounds with molecular structures are known today. Reliable hazard information is available for only a few thousand of them. Nevertheless, laws and regulations can (and have to) be applied to all chemical substances used in a laboratory. For this purpose, a new web-based system [1] has been developed for the online evaluation of hazardous substances.

Using a web form which offers a structure editor, any given structure can be submitted to a SciDex-driven backend [2]. In the first step of evaluation, the backend runs a database query to a CLAKS-Database [3] with more than 140 000 known substances. If the substance is already known to the database, the backend returns the applicable danger symbols, R-and S-Phrases. If it is not found in the database, a substructure analysis according to several regulations will be done. Furthermore, relevant degradation compounds are calculated and analysed.

Relevant laws and regulations are e.g. European Hazard Law [4], the Chemical Weapons Convention [5], German law about narcotics [6], regulations about explosives [7] and lists of known poisons.

References

  1. 1.

    [http://www.chemie.uni-hamburg.de/claks/obw.html]

  2. 2.

    Scientific Data Explorer. [http://www.lci-publisher.com/scidex.html]

  3. 3.

    Chemikalien-Lager- und Kataster-System. [http://www.chemie.uni-hamburg.de/claks/index.html]

  4. 4.

    67/548/EEC, Amtsblatt der Europäischen Union Nr. 196. 1967, S. 1–98 and Updates

  5. 5.

    Chemical Weapons Convention. [http://www.opcw.org/chemical-weapons-convention/]

  6. 6.

    Betäubungsmittelgesetz , Bundesgesetzblatt I: 2007, S. 154

  7. 7.

    Sprengstoffgesetz , Bundesgesetzblatt I: 2006, S. 2407

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Author information

Affiliations

  1. University of Hamburg, Department of Chemistry, Martin-Luther-King-Platz 6, 20146, Hamburg, Germany

    • C Schmidt
    •  & V Vill

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  1. Search for C Schmidt in:

  2. Search for V Vill in:

Corresponding author

Correspondence to C Schmidt.

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Open Access This article is distributed under the terms of the Creative Commons Attribution 2.0 International License (https://creativecommons.org/licenses/by/2.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Keywords

  • Explosive
  • Molecular Structure
  • Chemical Substance
  • Hazardous Substance
  • Database Query

BMC Chemistry

ISSN: 2661-801X

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