Assessment of chemicals

The OECD QSAR Toolbox

 

To increase the regulatory acceptance of (Q)SAR methods, the OECD is developing a QSAR Toolbox to make (Q)SAR technology readily accessible, transparent, and less demanding in terms of infrastructure costs.

 

Download the Toolbox      Guidance Documents and Training Materials      Help Desk     Public Discussion Forum      FAQs on the Toolbox

what's new?

OECD launches the QSAR Toolbox version 4.0 

QSAR Toolbox new features :

  • Automated and standardised workflows for skin sensitisation and short-term toxicity to fish,
  • Improved customisable reports,
  • Modernised and renewed IT system,
  • Expansion of databases and the introduction of the reliability score for alerts and databases,
  • Enhanced ADME information and improved presentation.

Find out more on the QSAR Toolbox new features here.

QSAR Toolbox version 4.O news item

Webinar by OECD & ECHA QSAR Toolbox Version 4.0 Features 1 June, 2017 - 13:00-15:30 CEST

 

The purpose of this webinar is to demonstrate the new features of Version 4.0 of the QSAR Toolbox.

OECD: Brief overview of the purpose & history of the QSAR Toolbox. Basic concepts and organisation of the Toolbox including workflow, profilers, databases. Where to get support for Version 4.0 (tutorials, discussion forum).

ECHA: Practical examples for the use of the QSAR Toolbox v4.0, with focus on the new functionalities. Relevance of profilers and databases for a given endpoint. Automated and standardised workflows. Quantitative metabolic information. Improved reporting: new prediction report and exportable data matrix in excel format.

The basic functionalities of the new version of the QSAR Toolbox were presented at the IT tools training during ECHA´s stakeholders´ day 2017. As a preparation for this webinar, we advise to watch in advance the recording of this presentation, which can be found at: https://www.youtube.com/watch?v=4mINzYUvnf0.

 RECORDING OF THE WEBINAR

 

What is the qsar Toolbox ?

The Toolbox is a software application intended to the use of 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. Download our brochure (PDF).
 
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 4.0 are:

  • Streamlining of workflows and usability improvements,
  • Pilot implementation of Automated and Standardised workflows for data gap filling to skin sensitisation and ecotoxicity endpoints. 
  • IT refactoring of the Toolbox source code including DB engine.
  • Redesign the QSAR Toolbox using .NET framework and C# language.
  • Implementation of a PostgreSQL database access.
  • Expansion of the repertoire of databases including data content normalisation.
  • Introduction of the possibility of automated use of the Toolbox for screening and prioritisation.
  • Introduction of the reliability score for alerts and databases.
  • Enhance the ADME information content of the Toolbox and improve the way in which it is presented & analysed.
  • Improvement of interfacing of metabolic databases.
  • Implemented quantitative metabolic information and related functionalities.
  • New scientific developments.
  • Ontology implementation.
  • SMARTS implementation.
  • Toolbox functionality as web services.

The toolbox also provides an approach to predict skin sensitisation based on the concept of Adverse Outcome Pathways. 

The Toolbox has been developed in several phases:

  1. to emphasise technological proof-of-concept (version 1.0 released in 2008);
  2. to develop a more comprehensive Toolbox which fully implements the capabilities of the first version launched in 2008 (version 2.0 released in 2010, version 3.0 released in 2012);
  3. the 3rd Toolbox generation, containing new features launched in 2012.
  4. The most recent version 4.0 was released in April 2017.

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Download the QSAR Toolbox

Latest version of the QSAR Toolbox (version 4.0) as well as instructions for installation and how to get started:

 Download the QSAR Toolbox (v4.0)  

 Download the Release Notes 4.0

 Download the Installation manual

 Download the Application manual of OECD QSAR Toolbox v.4

 Download the Quick reference guidance for getting started

 Download the End user licence agreement


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:

 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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Presentations, Manuals and Training Materials for Using the Toolbox

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

Presentation

The overall functionalities of Toolbox

Customized search

Import/export of data and profiles

Automated and standardised workflows

 

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

  Manual/Tutorial 
I. Manuals
1 Application manual of OECD QSAR Toolbox v.4
2 Quick reference guidance for getting started
3 Manual for creating prioritisation schemes (using the Profiling Scheme Editor)
II. Step by step examples for introducing new functionalities of Version 4.0
1 Automated workflows for skin sensitisation - examples
2 Standardised workflows for skin sensitisation - examples  
3 Automated workflows for ecotoxicity - examples
4 Standardised workflow for ecotoxicity - examples 
5 Grouping with metabolism new options 
6 Example for predicting skin sensitisation taking into account alert performance  
7 Example illustrating quantitative metabolic information and related functionalities
8 Example illustrating PBT scheme
9 SMARTs structure search examples
10 Example for Import/Export of custom databases
11 Example illustrating structural similarity, new options

 

Previous version of the QSAR Toolbox and manuals/tutorials (These tutorials will be updated in August 2017 to version 4.0)

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

Help Desk

The QSAR Toolbox helpdesk provides support. The helpdesk may address issues related to:

  • User registration on the toolbox download page
  • Download of the system
  • Installation of the system
  • Basic usage of the system
  • Common usage scenarios
  • Bugs or crashes of the system

 

The support helpdesk is not able to address issues related to:

  • Solving complex cases
  • Requests for new features 

Public Discussion Forum

A QSAR Toolbox Discussion Forum is available where 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.

 

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