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.
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.
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Effective
Simplifies the correct use of non-test methods for users with sufficient understanding of (eco)toxicology by uniform application of read-across.
Streamlined
Incorporates theoretical knowledge, experimental data and computational tools organized in a logical workflow.
Data Rich
About 60 databases with above 80 K chemicals and almost 2.5 M experimental data points.
Transparent
Knowledge library for the covalent binding mechanisms with macromoltecules. Also useful for preliminary screening or prioritzation of substances.
Exhaustive
Showing observed and/or predicted metabolites and/or degradation products. Takes into account (a)biocally activation of the chemicals for metabolism-related predictions.
Multifunctional
Various tools for searching of chemicals/data and working with them; import/export; assessment of category consistency; reporting, etc.
Free
The QSAR Toolbox Is available free of charge.
Downloading Toolbox is fast and easy. Try it yourself today!
Find experimental data
Looking for experimental data? With 2,399,767 data points for 84,291 structures from 57 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 - one of the series...
OECD launches QSAR Toolbox 4.3
Some of the new features in Toolbox include: 57 databases with almost 2.5 million measured data points - 2 new databases and the latest versions of EChA CHEM and ECOTOX databases are included 73 profiling schemes...
- Cecilia Bossa (Istituto Superiore di Sanità)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)
- Ravinder Menon (Afton Chemical Corporation)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)
- Mark Bonnell (Environment and Climate Change Canada)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)
- Jeane-Jaqueline-Françoise de Almeida Fonseca (ANVISA – Brazil)In accordance with brazilian law for pesticides registers based in equivalence criteria, as established by FAO, we use Tool box and other expert system as weight of evidence for asking long term studies or avoid them.'Jeane-Jaqueline-Françoise de Almeida Fonseca (ANVISA – Brazil)
- INOVYNREACH 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
- DePuy SynthesThe 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
- RIFMWe are currently using the OECD ToolBox as a critical component of our Safety Assessment program.'RIFM
- M. Rooseboom (Shell)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)
- Knoell GermanyBiocides (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
- DR MACH Chemical Compliance & CompetenceMostly 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