Danish QSAR Database

The conversion of the Danish QSAR Database to an internet version was a project of the Danish Environmental Protection Agency and the National Food Institute at the Technical University of Denmark, created with the financial support of the former European Chemicals Bureau and in cooperation with laboratory of Mathematical Chemistry (LMC) [1, 2].  The homepage with the database is supported by LMC.


Chemical Identification


Chemicals are defined with CAS, Name, SMILES and DB affiliation [3]. For most of the (Q)SAR models that are used, around 50% of the substances in the database fall within the area of validity (i.e. the applicability domain) of the models. For the models that have the largest area of validity, this applies to 80-90% of the substances [3].




It is a collection of structural information and QSAR predictions, containing structural information for approximately 170,000 chemicals [3, 4]. There is no test information included, but it contains QSAR predictions for more than 40 endpoints covering biodegradation, metabolism, allergy, irritation, endocrine disruption, teratogenicity, in vivo and in vitro mutagenicity, carcinogenicity and others. Additionally, approximately 20 different physico-chemical descriptors are calculated for all chemicals [4].




2.http://www.food.dtu.dk/English/Focus_areas/Food_Safety/QSAR_and_Cell_Models.aspx  (28/1/2013)

3.http://ihcp.jrc.ec.europa.eu/our_labs/predictive_toxicology/qsar_tools/DDB (28/1/2013)