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 62 databases available in Toolbox with ~100 000 chemicals and above 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.