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What does the Toolbox do?
Download the (Q)SAR Application Toolbox
Guidance Documents and Training Materials for Using the Toolbox
An Overview of Phase 2 development of the Toolbox
FAQs on the Toolbox
As part of the OECD activities to increase the regulatory acceptance of (Q)SAR methods, the OECD has started the development of a (Q)SAR Application Toolbox as a means of making QSAR 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 March 2008. A first update, version 1.1 was released in December 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.
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).
Additonal information material has been developed which can be freely used for communication purposes:
- Overview slides on the (Q)SAR Application Toolbox [PDF]
- Brochure [PDF]
- Poster [PDF]
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Download the (Q)SAR Application Toolbox
The latest version of the (Q)SAR Application Toolbox (version 1.1) as well as instructions for installation and getting started can be downloaded here.
Note:
- The installation kit is downloaded from an ftp server.
- Due to the size of the file, this may take a few minutes.
- The same download facilities are also available on the web site of the Laboratory of Mathematical Chemistry.
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
Guidance documents for using the (Q)SAR Application Toolbox can be downloaded from the following table:
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Title
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Link, document number and year of publication
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(Q)SAR Application Toolbox Version 1.1: Getting started
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PDF (2009)
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Guidance document for using the OECD (Q)SAR Application Toolbox to develop chemical categories according to the OECD Guidance on Grouping of Chemicals
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Series on Testing and Assessment No. 102 (2009)
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Guidance on importing databases
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PDF (2009)
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Tips and tricks
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PDF (2009)
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Training materials for the Toolbox are also available below. This material can be freely used for training purposes.
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Title and main features
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Slides
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Video tutorial
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Step-by step example of how to fill a data gap by qualitative read-across from an analogue based on similarity of mechanism of action.
(This material is meant for beginners and is based on the “Manual for getting started” which is available above. )
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PPT
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AVI
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Step-by step example of how to predict aquatic toxicity for an untested target chemical. This prediction is accomplished by collecting a small set of test data for chemicals considered to be in the same category as the target molecule and by performing a trend analysis.
(for beginners)
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PPT
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Step-by step example of how to fill a data gap by qualitative read-across from an analogue based on similarity of structure. (for beginners)
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PPT
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Step-by-step example of how define a category by mechanistic properties, retrieving experimental data available for identified analogues, pruning the analogues within the category belonging to different subcategories and filling data gaps by trend-analysis.
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PPT
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AVI
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Step-by step example of how to build a chemical category and how to perform a preliminary evaluation of the category.
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PPT
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AVI
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Step-by step example of how to evaluate an ad-hoc analogue approach.
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PPT
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-
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Step-by-step example of how to evaluate an ad-hoc category.
(It consists of investigating the structural and mechanistic consistency of the submitted target category, replication of the category building and data gap filling. The consistency of the submitted category is evaluated with respect to structural and mechanistic similarity of the analogues.)
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PPT
Primary Amines
(zip file)
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-
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Step-by-step example of how build a user-defined profiling scheme.
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PPT
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AVI
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Step-by-step example of how to categorise an inventory, based on mechanistic behaviour.
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PPT
Mock inventory(zip file)
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-
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Step-by-step example of how build a user defined QSAR model.
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PPT
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AVI
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All examples in a single file
(the ZIP file contains a single PPT presentation with all the above examples as well as the files with the Primary Amines and the Mock Inventory)
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ZIP
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NOTE:
- Recommended AVI players are MS Windows media player and BS player. WARNING: To be able to watch the videos with MS Windows media player you have to install Camcodec [Camcodec / Installation instructions].
Additional training material will be published as it is developed.
Please note that 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: International (Q)SAR Foundation
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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 and Version 3.0 are planned for releases in October of 2010 and 2012, respectively. Beginning with Version 2.0 a server-based architecture along with the currently employed stand-alone architecture will be obtainable. Also, beginning with Version 2.0 auto-updates will be assessable as downloads.
Key changes scheduled for Version 2 are improved operation of the Toolbox with the aim of making the Toolbox more intuitive and more user-friendly. Other improvements scheduled for inclusion in Version 2 are expanding and refining key mechanistic profilers, and expanding existing and adding 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.
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