QSAR Toolbox - Free software. Any experience?

Do you know the QSAR Toolbox?

The OECD QSAR Toolbox is a software designed to support hazard assessment of chemicals as well as to increase mechanistic and other knowledge on chemical substances in a cost-efficient way. As a freely available computational tool, it promotes the use of assessment methods alternative to animals and minimizes unnecessary animal testing without reducing the safety of human health and environment. It is intended to be used by governments, chemical industry and other stakeholders.

Do you have any experience using this tool?


I had tried to use this software in recent past, but it not useful in case of NDSRI / API-nitrosamines.


The OECD QSAR Toolbox is a good software to predict the mutagenicity of compounds without charge under ICH M7. Lots of information is available from it, while it requires user training due to its multiple functions. From the point of a light user, paid (Q)SAR software that supports nitrosamine prediction is more user-friendly.

1 Like

Would it be valuable for the community members to look for a demo/webinar of the product?

1 Like

Is there any training or tutorial video available for the same?


Can the test results from QSAR Tpplbox be accepted by EDQM and FDA?

If the results are withing within the applicability domain of the model/software, the model can be used for regulatory submission

I will let our expert provide perspective here, but I am sure that a sole report of the software will not be enough to filed with the regulatory agency.

I use QSAR Toolbox pretty extensively in my work. It is pretty simple to use and there are extensive tutorials on the site itself. For regulatory submissions, a Toolbox analysis does not work as a stand-alone, but it does add to the weight of evidence when included in a risk assessment.

1 Like

Could you tell me which is expert rure-based or statistical-based?

1 Like

Toolbox has both modules, expert-rules-based profilers as well as statistical analysis.

1 Like

I installed this software,but it is difficult to use it, could you share some training course, thanks

Yes, you are correct from the perspective of a light user a commercially available ( Q)SAR tools offer a lot of easy usability and support. For the current topic of N-Nitrosamines try QSAR Flex from Multicase for determining the carcinogenic potency of new and untested nitrosamine


It is expert rure-based, just same as the Toxtree, “In vitro mutagenicity (Ames test) alerts by ISS”


I have experience with the QSAR TOOLBOX, a free software used for hazard assessment of impurities to determine whether they are genotoxic or non-genotoxic. However, it’s worth noting that this software occasionally provides false results. In my opinion, both Derek Nexus and Sarah Nexus are excellent alternatives. These software tools are comprehensive as they incorporate both statistical and expert rule-based predictions."

No now HA want two methodology prediction i.e Expert rule based and statistical rule based

I am relisting this post for our new members looking to explore free tools for doing QSAR. Remember not to rely on a single computational tool to provide your conclusions.

Below is a recent presentation on OECD QSAR Toolbox


  • Overview of the Project: Patience Browne, OECD Environment Directorate (10 minutes)
  • (Q)SAR Assessment Framework for models: Olga Tcheremenskaia, ISS (25 minutes)
  • (Q)SAR Assessment Framework for predictions and results from multiple predictions: Andrea Gissi – ECHA (25 minutes)
  • Q&A (30 minutes)

Additional information: https://www.oecd.org/chemicalsafety/risk-assessment/oecd-qsar-toolbox.htm