Chemical safety and biosafety

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     Webinar      Help Desk      Public Discussion Forum      

 

What's new?

21 September 2017 - A patch for QSAR Toolbox version 4.1 was released to address an installation issue and a few additional bugs.

Download the patch

 

8 August 2017 - OECD launches the QSAR Toolbox version 4.1 

This version 4.1 includes:

Updated profilers and metabolic simulators along with new databases, functionalities and migration tools.

 

Find out more on the QSAR Toolbox new features below.

QSAR Toolbox version 4.O news item

New features of the QSAR Toolbox version 4.1 include:

  • Update of existing profilers and metabolic simulators and addition of new protein binding alerts for skin sensitization according to GHS classification;
  • New database - REACH skin sensitisation database (normalized) with curated LLNA data;
  • Ability to define a target endpoint to specify the knowledge and data for subsequent category building;
  • Import to IUCLID 6 via web services and reporting of data matrix;
  • “Alert performance” functionality is improved to account for metabolism;
  • New graphical visualisation for endpoint vs endpoint relationships;
  • A scheme migration tool for transferring profiling schemes created in Toolbox version 3.x to the new Toolbox 4.1 format is now available;
  • A Database Copy tool for migrating databases from Toolbox 3.4 to 4.1 will be made available in the upcoming month.

Re-introducing functionalities from version 3.x to version 4:

  • Save-load documents;
  • Load lists of chemicals with CAS or SMILES, only;
  • Access to data and knowledge via Web Services.

These build on the new features of version 4.0 launched in April 2017:

  • Streamlining of workflows and usability improvements;
  • IT refactoring of the Toolbox source code including DB engine;
  • 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;
  • Enhanced ADME information content of the Toolbox and improved presentation and analysis;
  • Ontology implementation;
  • SMARTS implementation;
  • Toolbox functionality as web services.

For the complete list of new features, please see the release notes.

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).

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. 3rd Toolbox generation, containing new features launched in 2012.
  4. version 4.0 was released in April 2017.
  5. version 4.1 was released in August 2017.

Webinar by OECD & ECHA QSAR Toolbox Version 4.0 Features - June 2017

 

The purpose of this webinar was 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 functionalities of the new version were presented at the 2017 IT tools training during ECHA´s stakeholders´ day.

Watch the training video providing an overview of the QSAR Toolbox.

Download the QSAR Toolbox

Latest version of the QSAR Toolbox (version 4.1) as well as instructions for installation and how to get started:

 Download the QSAR Toolbox (v4.1)  

 Download the Release Notes 4.1

 Download the Installation manual

 Download the Application manual of OECD QSAR Toolbox v.4
 PDF version will be available soon (press the F1 key to open the Application Manual in the QSAR Toolbox)

 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:

 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.

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.4.1
PDF version will be available soon (press the F1 key to open the Application Manual in the QSAR Toolbox)

2 Quick reference guidance for getting started
3 Manual for creating prioritisation schemes (using the Profiling Scheme Editor)
II. Step by step approach for predicting
1 Step-by-step example on how to predict the skin sensitisation potential approach of a chemical read-accross based on an analogue approach 
2 Step-by-step example for predicting Ames mutagenicity by making use read-accross
3 Step-by-step example on how to predict acute aquatic toxicity to Daphnia for the 3-ethyl-5-methyl-3-methoxyphenol by the trend analysis approach
III. Step by step examples for introducting basic functionnalities
1 Step-by-step example of how to evaluate an ad-hoc category of aliphatic amines and to predict an ecotoxicological endpoint
2 Step-by-step example of how to build an user-defined linear profiling scheme
3 Step-by-step example for building QSAR model
4 Example for predicting skin sensitisation potential of (2E,6Z)-2,6-nonadien-1-ol accounting for skin metabolism
5 Step-by-step example for predicting skin sensitization accounting for abiotic activation of chemicals
6 Example for predicting acute aquatic toxicity to fish of mixture with known components
7 Example for predicting Skin Sensitization of mixture
8 Implementation AOP workflow in Toolbox: Skin Sensitization
9 Examples illustrating customized search (Query Tool) in Toolbox
10 Example illustrating endpoint vs. endpoint correlation using ToxCast data
11 Example illustrating endpoint vs. endpoint correlation for apical endpoints
12

Predicting acute aquatic toxicity to fish of Dodecanenitrile (CAS 2437-25-4) taking into account tautomerism

IV. Step by step examples for introducting new functionalities of Version 4
1 Tutorial on how to predict skin sensitisation potential by automated workflow
2 Tutorial on how to predict skin sensitisation potential by standardized workflow
3 Tutorial of how to use Automated workflow for ecotoxicological prediction
4 Tutorial of how to use Standardized workflow for ecotoxicological prediction
5 Tutorial illustrating new options for grouping with metabolism
6 Tutorial on how to predict Skin sensitization potential taking into account alert performance
7 Tutorial illustrating quantitative metabolic information and related functionalities
8 Tutorial for using the PBT prioritization scheme
9 Tutorial on SMARTS structures search
10 Tutorial of how to Import/Export a custom database and Import/Export IUCLID
11 Tutorial illustrating new options of the structure similarity

 

Previous version of the QSAR Toolbox and manuals/tutorials 

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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