Free online Danish (Q)SAR predictions database with >600,000 substances

Wedebye, E. B. (Invited speaker), Nikolov, N. G. (Other)

Activity: Talks and presentationsConference presentations

Description

Since 2005 the Danish (Q)SAR Database has been freely available on the Internet. It is a tool that allows single chemical substance profiling and screenings based on predicted hazard information. The database is also included in the OECD (Q)SAR Application Toolbox which is used worldwide by regulators and industry. A lot of progress in (Q)SAR model development, application and documentation has been made since the publication in 2005. A new and completely rebuilt online (Q)SAR predictions database was therefore published at http://qsar.food.dtu.dk. The number of chemicals in the database has been increased from 185,000 to >600,000. As far as possible all organic single constituent substances that were pre-registered under REACH have been included in the new structure set. The new Danish (Q)SAR Database includes estimates from commercial, free and DTU (Q)SAR models covering a wide range of hazardous properties relevant for human health and the environment such as acute toxicity to rat, mouse, fish, daphnia and algae, as well as many physical-chemical and environmental fate properties, skin irritation, sensitization, genotoxicity, cancer, endocrine activity and reproductive toxicity. The models developed by DTU were made in three software systems and a battery approach was applied to make a final call. In agreement with software vendors, the (Q)SAR model predictions from the CASE Ultra, Leadscope PDM, SciQSAR, ACD/Tox Suite and EPI Suite software are included in the database. The database is one of the most comprehensive freely available (Q)SAR tools for substance evaluations and large-scale screenings. The online interface to the database allows for advanced combination of searches as well as sorting functions on chemical similarity. The database was developed by the DTU National Food Institute in cooperation and with financial support from the Danish Environmental Protection Agency, the Nordic Council of Ministers and the European Chemicals Agency. Work is underway to integrate the new database with the OECD (Q)SAR Application Toolbox. Furthermore, a sister site to the database is under construction, where detailed predictions can be generated in the Leadscope PDM software on the fly for user-submitted structures.
Period4 May 20186 May 2018
Event titleInternational Conference on Computational Chemistry and Toxicology in Environmental Science
Event typeConference
LocationTaichung, Taiwan, Province of China
Degree of RecognitionInternational