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Editor-in-chief: Maurizio Roncaccia
Editors: Paul Trouth and Päivi Jokiniemi
Article related to: REACH
Improved QSAR Toolbox – more help for 2018 registrants
A new version of the QSAR Toolbox (4.0) will be launched in April. It will expand the functionalities of the tool and make it easier for you to predict the hazardousness of your substance. The update is especially targeted at new and less experienced users to help them fill in their data gaps for the REACH 2018 registration deadline.
New features: automated and standardised predictions
You will be able to make fully automated predictions for two endpoints: skin sensitisation and short-term toxicity to fish. Just type the chemical structure of your substance in the Toolbox, select the endpoint, and the Toolbox will generate the prediction for you. The property for which you had a data gap will be filled with that predicted value. You will get the result – indicating if your substance has a certain dangerous property – in a few minutes. If the Toolbox cannot give a prediction for your substance, it will tell you.
You can also choose to use a standardised workflow on the same endpoints. This is half way between the automated prediction and the traditional way to use the Toolbox: you will get to make choices yourself at each step of the workflow, but the Toolbox will systematically highlight the best options for a meaningful prediction.
Making consistent predictions is easier with these two options. The workflow is easy to use, but an understanding of chemistry and (eco)toxicology is still needed to verify and justify the outcome.
New report and excel table format
The report that the updated Toolbox creates will be simpler to read. The most important information will be highlighted on the first pages of the report and the overall length has been decreased. You will also be able to build a customised report choosing which information to include.
Another benefit is that you no longer have to build the data matrix that you need to justify your read-across strategy manually. You can export this matrix – collecting all structures and available data – in Excel format from the Toolbox ready to be included in your IUCLID dossier. This will save you a lot of time.
The IT system behind the software has been renewed. The improved IT makes the Toolbox more stable and faster. In addition, it is now easier to install in the servers of your company.
OECD QSAR Toolbox
A software for grouping chemicals into categories and filling gaps in (eco)toxicity data needed for assessing hazards of chemicals.
Can be used to fulfil REACH information requirements and assess the (eco)toxicity of substances without needing to do new tests.
Can also help to develop integrated testing strategies.
Has information on 66 405 substances from 47 databases.
Currently has almost 11 000 registered users. The majority of users are from the United States, India, Germany, France and the UK. The main user group are universities and research organisations followed by the chemical industry and governmental organisations.
Developed together by the OECD and ECHA.
Can be downloaded free-of-charge from the QSAR Toolbox website.