QSAR Toolbox version 3.0 now available

The QSAR Toolbox helps companies and authorities to use Quantitative Structure-Activity Relationship ((Q)SAR) methodologies to group chemicals into categories and to fill data gaps by read-across, trend analysis in order to assess the (eco)toxicity hazards of chemicals to be registered under REACH. This helps to reduce costs and unnecessary testing on vertebrate animals.

The QSAR Toolbox 3.0 contains many new features, of which the most important ones are:

Inclusion of additional data sources including study results from the REACH dissemination website
IUCLID 5.4 compatibility
Quantitative mixtures toxicity prediction
Tautomeric set prediction and metabolism simulator
Implementation of Adverse Outcome Pathways (AOPs) related to skin sensitisation supplemented by three new databases containing AOPs data for skin sensitisation.
In addition, the QSAR Toolbox contains improved search functionalities, 22 new mechanistically and endpoint specific profiling schemes and an enhanced reporting engine to handle mixtures, tautomers and metabolites.

With the QSAR Toolbox, the user can:

Identify analogues[1] for a chemical, retrieve experimental results available for those analogues and fill data gaps by read-across or trend analysis
Categorise large inventories of chemicals according to mechanisms or modes of action
Fill data gaps for any chemical by using the library of (Q)SAR models
Evaluate the robustness of a potential analogue for read-across
Evaluate the appropriateness of a (Q)SAR model for filling a data gap for a particular target chemical
Build (Q)SAR models
Predict metabolites or generate tautomers for the target chemical
Version 3.0 is a final release of a four-year collaborative project between the OECD and ECHA. It is now available for downloading.

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[1] An analogue specifies a chemical for which read-across may be applied (see also the REACH guidance document on QSARs and grouping of chemicals).