Assessment of chemicals

The OECD QSAR Toolbox

 

What does the Toolbox do?
Download the Toolbox
Guidance Documents and Training Materials
Public Discussion Forum
FAQs on the Toolbox

 

To increase the regulatory acceptance of (Q)SAR methods, the OECD has started the development of a QSAR Toolbox to make (Q)SAR technology readily accessible, transparent, and less demanding in terms of infrastructure costs.
  
The Toolbox is developed in phases. The first version emphasises technological proof-of-concept and was released in 2008.  The second phase of the project to develop a more comprehensive Toolbox which fully implements the capabilities of the first version was launched in November 2008 and version 2.0 was released in October 2010. The third generation of the Toolbox,  containing new features was launched in October 2012. The most recent version 3.2 was released in December 2013.

 

What does the Toolbox do?

The Toolbox is a software application intended to be used by governments, chemical industry and other stakeholders in filling gaps in (eco)toxicity data needed for assessing the hazards of chemicals.  The Toolbox incorporates information and tools from various sources into a logical workflow.  Crucial to this workflow is grouping chemicals into chemical categories.
 
The seminal features of the Toolbox are:
1. Identification of relevant structural characteristics and potential mechanism or mode of action of a target chemical.
2. Identification of other chemicals that have the same structural characteristics and/or mechanism or mode of action.
3. Use of existing experimental data to fill the data gap(s).

New features of the QSAR Toolbox version 3.0 are:

  •      Inclusion of additional data sources
  •      Advanced search engine
  •      22 new mechanistically and endpoint specific profiling schemes
  •      Quantitative mixtures toxicity prediction
  •      Tautomeric set prediction
  •      Prediction accounting for metabolism
  •      New transformation simulators (autoxidation and hydrolysis)
  •      Enhanced reporting engine to handle mixtures, tautomers and metabolites

In version 3.1 of the QSAR Toolbox a number of these new features has been updated or extended and a new database for observed rat in vivo metabolism has been added. In addition, the QSAR Toolbox 3.1 contains improved interface and search functionalities (see release notes).

In version 3.2 of the QSAR Toolbox modifications have been made in several profilers and metabolic simulators and a number of databases have been updated. In addition, a number of general improvements have been, o.a. support of IUCLID 5.5, calculation of p-value for “read-across” predictions, improved interface and database performance (see release notes).

The toolbox also provides an approach to predict skin sensitization based on an new concept of adverse outcome pathways. This pathway approach is based on the concept that toxicity results from a chemical first reaching and then interacting with an initial key target (e.g. membrane, receptor) in the organism; this is defined as the primary molecular initiating event. Further to this primary interaction begins a series of events that can individually be documented and tested, resulting in an adverse outcome.

Download our brochure (PDF)

 

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Download the QSAR Toolbox

 

The latest version of the QSAR Toolbox (version 3.2) as well as instructions for installation and getting started can be downloaded here.

 

 Download the QSAR Toolbox (v3.2) (560 MB) Stand Alone or Server-Client Version

 Download What’s new in TB 3.2

 Download the Release Notes 3.0

                           Release Notes 3.1

                           Release Notes 3.2

 Download the Installation instructions:

 Download the Toolbox 3.2 Database migration

 Download the Manual for getting started

 Download the Quick reference guidance for getting started

Note:
- Due to the size of the files, the downloads may take a few minutes.
- The same download facilities are also available on the following mirror web sites:

Laboratory of Mathematical Chemistry

www.qsartoolbox.org

 

The Toolbox has benefitted from the contributions of numerous experts in governments, NGOs and the chemical industry.  The software was developed by the Laboratory of Mathematical Chemistry.

 

 

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Guidance Documents and Training Materials for Using the Toolbox


 

The manuals of the QSAR Toolbox can be downloaded from the following table:

Title

 IUCLID 5 Import/Export via Webservices (PDF) version 1.1; February 2011

Guidance document for using the OECD (Q)SAR Application Toolbox to develop chemical categories according to the OECD Guidance on Grouping of Chemicals (PDF) 2009

Database Import Wizard (PDF) version 1.0; April 2011

Tips and tricks (PDF) version 1.1; February 2011

Strategies for grouping chemicals for data gap filling for acute aquatic toxicity endpoints (PDF) version 1.1; July 2013 

Strategies for grouping chemicals to fill data gaps to assess genetic toxicity and genotoxic carcinogenicity (PDF) version 1.1; July 2013

 


 

Training materials for the Toolbox are also available below. This material can be freely used for training purposes.

 

 

Training material 

Step-by-step example on how to predict the skin sensitisation potential approach of a chemical by read-across based on an analogue approach (PDF)

Video tutorial

(for beginners)

Step-by-step example of how to predict aquatic toxicity for an untested target chemical by the trend analysis approach (PDF)

(for beginners)

Step-by-step example of how to predict Ames mutagenicity for a chemical by a qualitative read-across approach (PDF)

(for beginners)

Step-by-step example of how to predict acute toxicity to Tetrahymena pyriformis by trend analysis using category pruning capabilities (PDF)

Video tutorial

(December 2012)

Step-by-step example of how to build and evaluate a category based on mechanism of action with protein and DNA binding (PDF)

Video tutorial

(December 2012)

Step-by-step example of how to build a category for more than one target chemicals and predict acute toxicity to fish (PDF)

(December 2012)

Step-by-step example of how to evaluate an ad-hoc category of aliphatic amines and to predict an ecotoxicological endpoint (PDF)

(December 2012)

Step-by-step example of how to build a user-defined profiling scheme (PDF)

Video tutorial

(December 2012)

Step-by-step example of how to categorize an inventory by mechanistic behaviour of the chemicals which it consists (PDF)

(December 2012)

Step-by-step example of how to build a user-defined QSAR (PDF)

Video tutorial

(December 2012)

Step-by-step example for predicting skin sensitization accounting for skin metabolism (PDF)

(June 2013)

Step-by-step example for predicting acute aquatic toxicity to fish of mixture with known components (PDF)

(June 2013)

Step-by-step example for predicting skin sensitization of mixture with known components (PDF)

(June 2013)

Step-by-step example for predicting acute aquatic toxicity to fish accounting for tautomerism (PDF)

(June 2013)

Step-by-step example for predicting skin sensitization accounting for tautomerism (PDF)

(June 2013)

Step-by-step example for predicting repeated dose toxicity (PDF)

(June 2013)

Step-by-step example for how to use the Toolbox AOP workflow for Skin Sensitization (PDF)

 (March 2014) 

Step-by-step example for illustrating functionalities of Query Tool (PDF)

(March 2014)

Step-by-step example for predicting skin sensitisation potential of a chemical using skin sensitization data extracted from ECHA CHEM database (PDF)

(March 2014)

Step-by-step example for Predicting acute aquatic toxicity to fish of Dodecanenitrile (CAS 2437-25-4) taking in to account tautomerism (PDF)

(March 2014)

New videos and supplementary materials are available for QSAR Toolbox Web Training


The OECD does not foresee to organise training sesions for the use of the Toolbox.  Nevertheless training sessions are organised by other organisations which are referenced here: 

 

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Public Discussion Forum


A public discussion forum for users of the QSAR Toolbox is available. On this site users can:


• exchange experience with using the software (tips and tricks),
• seek guidance,
• exchange databases,
• exchange user defined profilers and QSARs, and
• make suggestions for improvements.
 

The discussion forum is accessible here: Forum

 

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