WHAT IS THE QSAR TOOLBOX?
The Toolbox is a free software application that supports
reproducible and transparent chemical hazard assessment.
It offers functionalities for retrieving experimental data,
simulating metabolism and profiling properties of chemicals.
These information and tools can be used to find structurally
and mechanistically defined analogues and chemical categories,
which can serve as sources for read-across and trend analysis
for data gap filling.
Simplifies the correct use of non-test methods for users with sufficient understanding of (eco)toxicology by uniform application of read-across.
Incorporates theoretical knowledge, experimental data and computational tools organized in a logical workflow.
About 60 databases with above 100 K chemicals and above 3M experimental data points.
Knowledge library for the covalent binding mechanisms with macromolecules. Also useful for preliminary screening or prioritization of substances.
Showing observed and/or predicted metabolites and/or degradation products. Takes into account the (a)biotic activation of the chemicals for metabolism-related predictions.
Various tools for searching of chemicals/data and working with them; import/export; assessment of category consistency; reporting, etc.
The QSAR Toolbox Is available free of charge.
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Find experimental data
Looking for experimental data? With 3,025,272 data points for 85,981 structures from 59 databases, the Toolbox is an invaluable tool to find the results you are looking for. All available details on the experimental test are also reported (link to: qsartoolbox.org/resources/databases/)
Find analogues, build and assess categories
You did not find experimental data for your chemical? No problem, use the Toolbox to find data-rich analogues based on the knowledge for structural characteristics (alerts from profilers) and chemical properties. You can also use the Toolbox to assess the consistency of a category, the starting point for read-across justification.
Metabolism and transformations
The assessment of metabolism and transformation products is a crucial step in chemical risk assessment. Use the Toolbox to explore experimental metabolic maps or to simulate the metabolism and degradation of your substance in different organisms and conditions.
Fill data gaps from analogues
Once you have built a consistent category, fill data gaps for your substance by using data from analogues. Classical read-across or trend analysis can be used for this purpose.
Run external QSAR models
QSAR predictions are a cost and time effective way to create supporting evidence for your assessment. For low tier endpoints, QSAR evidence can even be used as stand alone to fill data gaps. The QSAR Toolbox incorporates a series of external QSAR models that can be run when needed.
Build data matrices and prediction reports
Once you have done your assessment with the Toolbox, it is time to share the results with your colleagues, customers or regulators. After finding analogues, the Toolbox offers a data matrix wizard that builds data matrices, saving you hours of work you would need to create the tables manually. Also predictions can be reported in a customizable document that ensures transparency of the assessment.
Facilitates the practical application of grouping of chemicals and read-across approaches for data gap filling. Facilitates the practical application of grouping of chemicals and read-across approaches for data gap filling.
Facilitates the practical application of grouping of chemicals and read-across approaches for data gap filling. Facilitates the practical application of grouping.
The “Profiling” module contains all the knowledge in the system coded in profiling schemes (profilers). The profilers identify the affiliation of the target chemical(s) to preliminary defined categories (functional groups/alerts).
The outcome of the profiling determines the most appropriate way to search for analogues, but they are also useful for preliminary screening or prioritization of substances.
The “Profiling” module contains also observed and simulated metabolisms/transformations, which could be used in combination with the profiling schemes.
Category definition module provides the user with several means of grouping chemicals into a toxicologically meaningful category based on the specifics of the target molecule. The chemicals could be grouped according to different measures of “similarity” (structural or mechanistic similarity) so that within a category data gaps can be filled by read-across or trend analysis. This is the critical step in the workflow and several options are available in the Toolbox to assist the user in better definition of the category.
Filling Data Gaps
In the Data Gap Fiiling module the user is able to fill a data gap for their target substance using data from analogues with a trend analysis, read-across or existing QSAR models. When selecting read-across or trend analysis, the user can further reduce the data set uncertainty by subcategorizing removing the chemicals which differ mechanistically and/or structurally to the target chemical.
Automated and semi-automated workflows following an implemented logic for predefined endpoints (Aquatic toxicity, Skin sensitization) could be also executed.
In the “Report” module one could create a report for any of the predictions performed with the Toolbox or a report related to the consistency of the current category. Additionally report files for the chemicals in the data matrix (Data matrix report) and for the available (Q)SAR models (QMRF reports) could be generated.
The latest generation (versions 4.x) has been downloaded over 30,000 times by users from all continents.
The overall downloads by continents:
WHAT USERS SAY ABOUT THE TOOLBOX
Within the REACH framework, my Institute is involved in substance evaluation (Community Rolling action plan-CoRAP) and dossier evaluation (Draft Decision) process. In this context, I use the QSAR Toolbox in the evaluation of the use of alternative in silico methods. My focus is mainly on genotoxicity and carcinogenicity endpoints."Cecilia Bossa (Istituto Superiore di Sanità)
The Toolbox was used to evaluate new cleaning agent candidates for medical devices following the discontinuation of agents currently in use based on REACH requirements. The Toolbox aided in discovering additional agents that would likely be affected by this regulation based on their QSAR properties."DePuy Synthes
Regulatory authority: EU's OSPAR Commission A UVCB substance had to be assessed for its bioaccumulation potential […..] After some technical discussions, CEFAS, the UK authority responsible for implementing OSPAR regulation, accepted our prediction and approval was granted for chemical in question. This lead to the launch of a proprietary product for North Sea applications."Ravinder Menon (Afton Chemical Corporation)
Environment and Climate Change Canada (ECCC) have been applying the OECD QSAR Toolbox since its first version became available. Our primary use of the Toolbox has been for ecological risk assessment and ecological prioritization of organic chemicals for further assessment. […] ECCC believes the international success of the ERC as a new approach to prioritization could not have happened without the OECD QSAR Toolbox."Mark Bonnell (Environment and Climate Change Canada)
Biocides (Regulation (EC) No 528/2012 and agrochemicals: [….] Here the Toolbox profiling of known impurites or metabolites was performed in order to evaluate their toxicity potential (including ecotoxicity, PBT assessment) for comparison with the parent substance."Knoell Germany
We have used the QSAR toolbox in various cases for internal prioritization of chemicals in the pipeline (to remove bad actors). For example for fuel additives."M. Rooseboom (Shell)
Mostly we use the OECD QSAR Toolbox within 1223/2009 to search toxicological information on new raw materials for the use in cosmetics. The purpose is risk assessment of a raw material in a cosmetic product."DR MACH Chemical Compliance & Competence
The Toolbox is gaining importance in a regulatory context. Both as additional source of information to build categories/find data etc. and as predicting tool for a specific endpoint. However, to use its full potential the overall acceptance must increase especially when its used to fill data gaps."Florian Schmidt (BASF)
REACH Draft decision notification was received from ECHA to submit further information on the registered substance […] for activity as an endocrine (ED) disrupting chemical. We therefore conducted an exploratory in silico investigation using the QSAR toolbox."INOVYN
We are currently using the OECD ToolBox as a critical component of our Safety Assessment program."RIFM