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An online-system for the evaluation of hazardous substances

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.


  1. []

  2. Scientific Data Explorer. []

  3. Chemikalien-Lager- und Kataster-System. []

  4. 67/548/EEC, Amtsblatt der Europäischen Union Nr. 196. 1967, S. 1–98 and Updates

  5. Chemical Weapons Convention. []

  6. Betäubungsmittelgesetz , Bundesgesetzblatt I: 2007, S. 154

  7. Sprengstoffgesetz , Bundesgesetzblatt I: 2006, S. 2407

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

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Schmidt, C., Vill, V. An online-system for the evaluation of hazardous substances. Chemistry Central Journal 3 (Suppl 1), P70 (2009).

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