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.