Data Manipulation
All available experimental data in the Toolbox is located in the “Data module”. Along with the databases, this module also contains chemicals-rich inventories.
Databases – contain chemicals with ID information (CAS, Name, SMILES), experimental data and supporting information (metadata). The databases are grouped according to the data availability. If a database consists of data for different endpoints, the database will be located into more than one section (e.g. ECHA REACH database)
Inventories – contain chemicals with ID information. No experimental data is available in the inventories.
More information for the databases/inventories (e.g. donators, number of chemicals/data) could be found in RESOURSES.
In the Data section the users are able to:
Check for observed data for their target chemical – If your chemicals has already been tested and the results are publicly available, you may not need to run any predictions. There are 63 databases available in Toolbox with above 155 000 chemicals and almost 3.3 million experimental data points.
Import their own databases/inventories– if you have a database with new experimental data and/or an inventory with chemicals, you could import them in Toolbox and use them in the same way as the other databases/inventories. The imported custom databases/inventories will only be on your computer and will not be visible to other users.
Select databases for:
-searching for analogues for data gap filling – analogues to the target chemical will be searched only within the selected databases when having defined your primary category in Category definition
-searching for specific chemical(s)/data – you could select the databases where the search will be performed for chemical(s) and/or data meeting specific criteria by using of Query tool
Transfer data between Toolbox and IUCLID – you are able to import a prediction from Toolbox to IUCLID or export data from IUCLID to Toolbox.
Use the latest version of ECHA REACH database – The new version of ECHA REACH database (formerly the ECHA CHEM database) is represented by two sub-sets: dossiers and substances, which report information and studies about a “IUCLID substance”. Each study has associated a test material, which normally is the same as the IUCLID substance, but can also be different (e.g. in the case of a read-across). Thus, a new option has been added to organise IUCLID databases in the QSAR Toolbox by “Dossier/substance” or by “Test materials”.
The ECHA REACH consists of 1 141 954 data points. The amount of information available for each substance depends on the information requirements, specified under REACH – for example, the higher the production volume of the substance, the more information the companies need to provide. Please be aware that EChA does not verify the information before dissemination; therefore, no guarantees and/or warranties can be given as to its quality.