Volume 3 Supplement 1

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

Open Access

An online-system for the evaluation of hazardous substances

  • C Schmidt1 and
  • V Vill1
Chemistry Central Journal20093(Suppl 1):P70


Published: 05 June 2009

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.

Authors’ Affiliations

University of Hamburg, Department of Chemistry


  1. [http://www.chemie.uni-hamburg.de/claks/obw.html]
  2. Scientific Data Explorer. [http://www.lci-publisher.com/scidex.html]
  3. Chemikalien-Lager- und Kataster-System. [http://www.chemie.uni-hamburg.de/claks/index.html]
  4. 67/548/EEC, Amtsblatt der Europäischen Union Nr. 196. 1967, S. 1–98 and UpdatesGoogle Scholar
  5. Chemical Weapons Convention. [http://www.opcw.org/chemical-weapons-convention/]
  6. Betäubungsmittelgesetz , Bundesgesetzblatt I: 2007, S. 154Google Scholar
  7. Sprengstoffgesetz , Bundesgesetzblatt I: 2006, S. 2407Google Scholar


© Schmidt and Vill; licensee BioMed Central Ltd. 2009

This article is published under license to BioMed Central Ltd.