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 CHEM 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.

data 1 1024x625 - Data Manipulation

In the Data section the users are able to:

qsar hex bullet - Data Manipulation 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 59 databases available in Toolbox with ~100 000 chemicals and above 3 million experimental data points.


gather data 1 - Data Manipulation

qsar hex bullet - Data ManipulationImport 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.

qsar hex bullet - Data Manipulation  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



qsar hex bullet - Data Manipulation Transfer data between Toolbox and IUCLID – you are able to import a prediction from Toolbox to IUCLID or export data from IUCLID to Toolbox.

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ECHA REACH TB45 - Data Manipulation

qsar hex bullet - Data Manipulation Use the latest version of EChA REACH database – The new version of EChA REACH database (formerly the ECHA CHEM database) consists of 24 123 chemicals with 1 075 181 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.