What does the Toolbox do?
Download the Toolbox
Guidance Documents and Training Materials
Public Discussion Forum
An Overview of Phase 2 development of the Toolbox
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 two 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.
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).
Download our brochure!
[TOP of page]
Download the QSAR Toolbox
The latest version of the QSAR Toolbox (version 2.3) as well as instructions for installation and getting started can be downloaded here.
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.
[TOP of page]
Guidance Documents and Training Materials for Using the Toolbox
The manuals of the QSAR Toolbox can be downloaded from the following table:
|
Title
|
Link, document number/version and date of publication
|
|
Manual for getting started
|
PDF (1.0; October 2010)
|
|
Getting started: Quick reference guide
|
PDF (1.0; October 2010)
|
|
IUCLID 5 Import/Export via Webservices
|
PDF (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*
|
Series on Testing and Assessment No. 102 (2009)
|
|
Guidance on importing databases
|
PDF (1.0; April 2011)
|
|
Tips and tricks
|
PDF (1.1; February 2011)
|
|
Strategies for grouping chemicals for data gap filling for acute aquatic toxicity endpoints*
|
PDF (2010)
|
|
Strategies for grouping chemicals to fill data gaps to assess genetic toxicity and genotoxic carcinogenicity
|
PDF (1.0; January 2011)
|
* NOTE: These guidance documents were written for version 1.1. They will be updated over the coming months.
Training materials for the Toolbox are also available below. This material can be freely used for training purposes.
|
Title and main features
|
Slides
|
Video tutorial
|
|
Step-by-step example on how to predict the skin sensitisation potential approach of a chemical by read-across based on an analogue approach
(for beginners)
|
PPT
|
Video
|
|
Step-by-step example of how to predict aquatic toxicity for an untested target chemical by the trend analysis approach
(for beginners)
|
PPT
|
|
|
Step-by-step example of how to predict Ames mutagenicity for a chemical by a qualitative read-across approach.
(for beginners)
|
PPT |
|
|
Step-by-step example of how to predict acute toxicity to Tetrahymena pyriformis by trend analysis using category pruning capabilities
(July 2011)
|
PPT |
Video
|
|
Step-by-step example of how to build and evaluate a category based on mechanism of action with protein and DNA binding
(July 2011)
|
PPT |
Video
|
|
Step-by-step example of how to build a category for more than one target chemicals and predict acute toxicity to fish (July 2011)
|
PPT |
|
|
Step-by-step example of how to evaluate an ad-hoc category of aliphatic amines and to predict an ecotoxicological endpoint
(July 2011)
|
PPT
Aliphatic amines.smi |
|
|
Step-by-step example of how to build a user-defined profiling scheme
(July 2011)
|
PPT |
Video |
|
Step-by-step example of how to categorize an inventory by mechanistic behaviour of the chemicals which it consists
(July 2011)
|
PPT
OECD Mock Inventory.smi |
|
|
Step-by-step example of how to build a user-defined QSAR
(July 2011)
|
PPT |
Video
|
Additional training material will be published as it is developed.
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:
[TOP of page]
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
[TOP of page]
An Overview of Phase 2 of the Development of the Toolbox
The goal of phase 2 effort is to ensure that the categories approach to filling data gaps works uniformly for all discrete organic chemicals and for all regulatory endpoints. In this regard phase 2 work is focusing on expanding and refining the chemical categories approach demonstrated so useful in Phase 1. Phase 2 is a 48 month work plan which began in the 4th Quarter of 2008. The work plan has five thematic areas Information Technology, Chassis Development and Additional Functionalities, Database Compilation, (Q)SAR Library and Expert System Compilation, and Training.
Version 2.0 was released in October 2010 and Version 3.0 is planned for release in October 2012. Beginning with Version 2.0 a server-based architecture along with the currently employed stand-alone architecture is available. Also, beginning with Version 2.0 auto-updates are accessible as downloads.
Key changes in Version 2 are improved operation of the Toolbox with the aim of making the Toolbox more intuitive and more user-friendly. Other improvements are expanded and refined key mechanistic profilers, and expanded and new databases.
Key changes envisioned in Version 3 are adding new functionalities for handling chemical speciation, metabolism, mixtures and the use of 3D-descriptors, developing profilers for toxicological categories based on symptom data for chronic health effects, developing expert system compilation for the databases, and expanding the (Q)SAR models inventory.
[TOP of page]
Follow us
E-mail Alerts Blogs