OECD QSAR Toolbox update simplifies the correct use of non-test methods

ECHA/NI/17/09

The update introduces two new features. Fully automated predictions can be ran for skin sensitisation and short-term toxicity to fish. The standardised workflow, on the other hand, proposes the best options for the endpoints and lets the expert choose among them. With the update, filling data gaps for REACH registration is possible even for scientists with no or little experience with the software. 

Helsinki, 4 April 2017 – The Toolbox 4.0 is a major step towards a correct use of non-test methods, which is a priority under REACH. Its new functionalities allow chemists and toxicologists, who are new to the Toolbox, to focus on the content and interpretation of the results without struggling with the technical use of the software. In addition, the existing functionalities have been improved and extended giving experienced Toolbox users more possibilities.

There are now three ways to make predictions with the Toolbox:

1. Automated predictions enable users to get a prediction for the two endpoints by simply typing the chemical structure of the substance in the Toolbox. If the Toolbox cannot give a meaningful prediction for the substance, it will indicate that as well.
2. Standardised workflow goes in the same direction as the automated prediction, leaving it to the experts to make a choice at each step of the workflow, but systematically filtering the best options for a meaningful prediction.
3. Manual prediction is the classical way to use the Toolbox. With the update, users can activate colours that will guide them to make the most relevant choices for the endpoint in question.

Other key features of the update are:

• New reporting format: the report that the Toolbox creates is leaner, simpler and focused on the most important information. Users can also build a customised report choosing which information to include.
• New Excel format for the data matrix: the data matrix needed, for example, for read-across can now be exported directly from the Toolbox. It will collect all structures and available data in Excel format that can be attached to the IUCLID dossier.
• Improved IT: The Toolbox is now more stable and faster. In addition, it is easier to install in the servers of the company.

What is the OECD QSAR Toolbox?

The QSAR Toolbox is a software for retrieving chemical and toxicological data, finding analogues and building categories based on chemical and mechanistic similarity, and for predicting substance properties based on data from similar chemicals. It helps companies and authorities to use computational methodologies to group chemicals into categories and to fill data gaps by read-across, trend analysis or (Q)SAR to assess the (eco)toxicity hazards of chemicals. Reliable predictions allow companies to reduce costs and the use of animals to comply with REACH.