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Update of QSAR Toolbox now available

ECHA/NI/16/34

The new version includes updated data from REACH registrations and other databases expanding the possibility to predict substance properties based on data from similar chemicals.

Helsinki, 6 July 2016 – Version 3.4 of the Toolbox includes new and updated databases, profilers and metabolic simulators. Among others, information from REACH registrations has been updated with new data and details on the components of substances. Registrants use the Toolbox to fulfil their obligations under REACH to replace animal testing with alternative methods, whenever possible.

Three new databases have been added with more than 10 000 results on in vivo and in vitro properties. Overall, the Toolbox has 1 590 000 data points on different properties for around 59 000 chemicals, making it one the biggest public resources of data for hazard and risk assessment of chemicals in the world.

Furthermore, five metabolic simulators have been updated and one new simulator (in vivo rat simulator) has been included. The metabolism of substances is crucial for the reliability of predictions, which need to consider the transformation of the chemicals after entering the body.

Other key features are:

  • More details on experimental results can be displayed and exported;
  • Improved endpoint vs endpoint correlation function;
  • Update of 13 profilers that help users define and refine the category for their substance;
  • New profiler for interaction with DNA, mainly relevant for chromosomal aberration and micronucleus tests.

The release is part of a collaborative project between the OECD and ECHA. It can now be downloaded from the QSAR Toolbox project website.The next major update of the Toolbox is expected in early 2017.

What is the QSAR Toolbox?

The QSAR Toolbox is a software 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.