QSAR Toolbox - Free software. Any experience?

Risk Assessment Strategy / Tools & Technology
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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?

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

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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.

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

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

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

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

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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.

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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.

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

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

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

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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

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

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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."

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

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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

Program:

  • 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

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Hi, I have been using OECD QSAR Toolbox for read across as well as for mutagenicity predictions for the ISS Mutagenicity expert rule based model, which I combine with CAESAR (statistical based) and the other models from VEGA when I’m looking for a free mutagenicity assessment that complies eith ICH M7.
It can be less intuitive to use OECD QSAR Toolbox for the purpose of ICH M7 when compared to commercial tools, but once you learn how to run it, it’s quite straightforward and gives you a lot of helpful information - mechanistic rationale of the alerts, references, explanation of the toxicophore etc.
For read across I find it very useful, you can use a substructure search, or search by a structure and define which parameters you want to use to filter the analogues (e.g. the ones that fire the same alert for a specific endpoint, by structure similarity etc).
If you have time to watch a few video tutorials I would say it’s really worth it to try this tool.

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Hello Everyone,

As per my understanding, the OECD (Q)SAR Toolbox is primarily designed for chemical hazard assessment; however, it can also be very useful for toxicity prediction in pharmaceutical applications.

The software is both expert rule-based and statistically driven. However, it requires interpretation and manual operation by a subject-matter expert, typically a toxicologist. It incorporates multiple models such as CASE Ultra and Leadscope, but the outputs need to be interpreted carefully to ensure appropriate use.

Being a non-expert, I find the tool quite difficult to use. Additionally, it contains multiple profilers for different toxicity endpoints (e.g., Ames mutagenicity, in vivo studies, etc.). While it provides valuable information such as structural alerts and functional groups, individual profilers alone may not always be reliable, as suggested in the literature.

Overall, the toolbox appears to be more comprehensive than standalone tools like CASE Ultra; however, it is challenging for non-experts and can be time-consuming to operate. Moreover, it does not provide a single consolidated prediction report—rather, it generates outputs that require expert review and interpretation.

In this context, I would appreciate your guidance on how this tool can be used more effectively and efficiently to generate reliable toxicity predictions. Additionally, I would need confirmation whether predictions generated using this tool (standalone) are acceptable to pharmaceutical regulatory authorities such as USFDA, EMA, EDQM, and ANVISA.

I am enclosing few articles in support of the above discussion.

Thanks,

Gautam G. Halder

Validation of OECD QSAR Toolbox profilers for genotoxicity assessment of.pdf (3.4 MB)

Case ultra vs OECD GTI assesment, CT 2025.pdf (618.5 KB)

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