QSAR Toolbox 4.7 enhances and expands the use of metabolism information, increases capacity to search for analogues and improves reporting of a prediction from category approach or (Q)SAR models. Along with these new implementations, many system...
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.
Main Characteristics
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 63 databases with above 155 K chemicals and above 3.3M experimental data points.
Transparent
Knowledge library for the covalent binding mechanisms with macromolecules. Also useful for preliminary screening or prioritization of substances.
Exhaustive
Showing observed and/or predicted metabolites and/or degradation products. Takes into account the (a)biotic 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.
Just a Click Away
Downloading Toolbox is fast and easy. Try it yourself today!
Main Functionalities
Find experimental data
Looking for experimental data? With 3,220,692 data points for 97,408 structures from 62 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.
Used Globally
The latest generation (versions 4.x) has been downloaded over 30,000 times by users from all continents.
The overall downloads by continents:
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Europe
0
Asia
0
North America
0
South America
0
Africa
0
Australia and
New Zealand
Active Users
News
New OECD (Q)SAR Assessment Framework: Guidance for assessing (Q)SAR models and predictions
The new Framework provides regulators with a consistent and transparent approach for reviewing the use of (Q)SAR predictions in a regulatory context and increases the confidence to accept alternative methods for evaluating chemical hazards.
New QSAR Toolbox version available
New Toolbox version (v.4.6) is now available for download. QSAR Toolbox 4.6 enhances connectivity with IUCLID, increases capacity to use external models and improves access to information about tested substances in ECHA’s chemicals database. For the...
Apache Log4j2 vulnerability does not affect the Toolbox
We would like to inform you that neither the QSAR Toolbox itself (including the WebAPI and Web Client) nor any related services (qsartoolbox.org, Toolbox Repository) are affected by the Log4j2 vulnerability.
QSAR Toolbox 4.5 is now available for download
Version 4.5 of the QSAR Toolbox is available for download. New features of the QSAR Toolbox version 4.5 include: Automated AW for Skin sensitization for Defined approaches (DASSAW) purposes – included automated check for domain affiliation...
An updated version of the QSAR Toolbox 4.4 was released
15 Аpril 2020
The QSAR Toolbox 4.4.1 includes the following updates: • The metadata from ECHA REACH studies included in the reports (after installing the plug-in from the repository) has been expanded and aligned to the content of the...
QSAR Toolbox 4.4 is now available for download
Version 4.4 of the QSAR Toolbox is available for download. New features of the QSAR Toolbox version 4.4 include: New Simplified Toolbox interface to introduce new users to the Toolbox. Data, profiler and metabolic results, as well...
Using metabolic information for categorization and read-across in the OECD QSAR Toolbox
Find out more about the metabolic information in Toolbox and how it could be used for searching analogues or precursors of a target chemical and read-across purposes in the next new paper focused on Toolbox
The implementation of RAAF in the OECD QSAR Toolbox
This is the latest of the series papers focused on the main Toolbox functionalities is already available online! You could see more about the implementation of RAAF in OECD QSAR Toolbox here: https://doi.org/10.1016/j.yrtph.2019.03.018
New paper on category consistency in the OECD QSAR Toolbox
18 March 2019
Category consistency in the OECD QSAR Toolbox: assessment and reporting tool to justify read-across is the next paper of the series papers focused on the new functionalities in QSAR Toolbox. In the paper one could find...
New paper on the Automated and Standardized workflows in QSAR Toolbox
21 January 2019
How the Automated and standardized workflows in Toolbox are developed? What is the logic behind? Find out more in the Automated and Standardized workflows in QSAR Toolbox - one of the series papers on the new functionalities...
New paper on Alert performance in QSAR Toolbox
May 2019
What is “Alert performance” in the context of Toolbox? When and how the Alert performance could help you? Find out more in the "Alert performance functionality in the OECD QSAR Toolbox" - one of the series...
OECD launches QSAR Toolbox 4.3
15 February 2019
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...
WHAT USERS SAY ABOUT THE TOOLBOX
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Florian Schmidt (BASF)
"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) -
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) -
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) -
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) -
DR MACH Chemical Compliance & Competence
"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 -
Knoell Germany
"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 -
NICNAS Australia
"QSAR Toolbox is used widely in the screening and risk assessment of several chemicals under the IMAP framework. Available endpoints from the Toolbox databases are gathered to determine human health and environmental hazards.
"NICNAS Australia -
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) -
DePuy Synthes
"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