Abstract
The Danish (Q)SAR database is a free searchable online repository of structural information and (Q)SAR predictions for more than 650,000 discrete organic substances, including about 80,000 REACH pre-registered and registered substances. Endpoints include physical-chemical properties, environmental fate, bioaccumulation, eco-toxicity, absorption, metabolism and toxicity. The results are made freely available via a web portal (http://qsar.food.dtu.dk) with an advanced search system including search by predictions, structure, similarity and experimental data from training sets. Since the new database was published in November 2015, it has been used by 4,000 unique IP addresses worldwide from regulators, academia, industry and NGO. Recent work on the database includes adding 10,000 new structures, correcting some structural information and adding new endpoints. The (Q)SAR predictions from the database are donated to the OECD and are being linked to the OECD QSAR Application Toolbox via a hotlink for dynamic data retrieval.
| Original language | English |
|---|---|
| Publication date | 2018 |
| Number of pages | 1 |
| Publication status | Published - 2018 |
| Event | QSAR2018: 18th International Conference on QSAR in Environmental and Health Sciences - Rikli balance hotel , Bled, Slovenia Duration: 11 Jun 2018 → 15 Jun 2018 Conference number: 18th http://www.qsar2018.com/ |
Conference
| Conference | QSAR2018 |
|---|---|
| Number | 18th |
| Location | Rikli balance hotel |
| Country | Slovenia |
| City | Bled |
| Period | 11/06/2018 → 15/06/2018 |
| Internet address |
Cite this
Nikolov, N. G., & Wedebye, E. B. (2018). Recent developments of the Danish (Q)SAR Database: Updates, statistics and link to the OECD QSAR Toolbox. Abstract from QSAR2018, Bled, Slovenia.