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(Q)SARs Application Toolbox: General Information
Download the (Q)SARs Application Toolbox
Additional databases for upload into the Toolbox
Additional information on the (Q)SARs Application Toolbox
Training for the (Q)SARs Application Toolbox
OECD Principles for the Validation of (Q)SARs
Case Study Report on the Regulatory Uses and Applications of (Q)SARs
Other OECD Activities on (Q)SARs
(Quantitative) Structure-Activity Relationships [(Q)SARs] are methods for estimating properties of a chemical from its molecular structure and have the potential to provide information on hazards of chemicals, while reducing time, monetary cost and animal testing currently needed. The OECD (Q)SAR Project is developing guidance material and a "Toolbox" for practical applications of (Q)SARs in specific regulatory contexts by governments and industry.
(Q)SAR Application Toolbox: General Information
As part of the OECD activities to increase the regulatory acceptance of (Q)SAR methods when data are lacking, 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 will be created in two phases. The first version emphasises technological proof-of-concept and has been released in March 2008.
What is the (Q)SAR Application Toolbox?
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.
What is a chemical category ?
A chemical category is a group of chemicals whose physicochemical and human/health and/or environmental toxicological properties and/or environmental fate properties are likely to be similar or follow a regular pattern as a result of structural similarity. In the category approach, not every chemeical needs to be tested for every endpoint. Rather, the overall data for that category must prove adequate to support a hazard assessment. The overall data set must allow the estimation of the hazard for the untested endpoints. Data gap filing can be done using read-across from one tested chemical to an untested chemical. Detailed guidance on grouping of chemicals has also been published in the series on Testing and Assessment.
What is the key feature of the Toolbox ?
The toolbox allows a user to systematically group chemicals according to the presence or modulation of a particular effect for all members of the category based on the presumption of a common chemical or toxicological mechanism or mode of action. In the same way, the Toolbox is able to quickly evaluate all members of a category for common toxicological behaviour or consistent trends among important regulatory endpoint data.
Why the chemical categories approach ?
The categories approach used in the Toolbox:
- Shifts emphasis to intrinsic chemical activity
- Allows for entire categories of chemicals to be assessed when only a few members are tested, thereby saving costs and animals
- Enables defensible hazard assessment through mechanistic comparisons without testing
What tools are in the Toolbox ?
The Toolbox estimates missing values by:
- Read-Across, that extrapolates for an untested chemical from tested chemicals within a category
- Trend Analysis, that estimates for an untested chemical from a "trend" (increasing, decreasing or constant) in effect within a category
- (Q)SAR Models that estimate missing values from a statistical model for a category
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.
Download the (Q)SARs Application Toolbox
The (Q)SAR Application Toolbox 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.
Note: the same download facilities are also available on the web site of the Laboratory of Mathematical Chemistry.
Additional databases for upload into the Toolbox
The Toolbox is installed with a number of databases of experimental as well as estimated results on physical-chemical properties, environmental fate and behaviour, ecotoxicological and toxicological effects. Additional databases that can be imported by the user into the Toolbox are made available on this website.
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Database / Origin
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Endpoints
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Download
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Instructions for importing into the Toolbox
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Database on aquatic toxcicity results gathered by the Japanese Ministry of Environment
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Toxicity to algae, daphnids and fish
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EXCEL
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PDF
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General information on importing databases are available [PDF]
Further databases will be made available on this site as they are donated to the Toolbox. For the donation of additional databases, please contact ehscont@oecd.org.
Additonal information on the (Q)SARs Application Toolbox
Additonal information material has been developed which can be feely used for communication purposes.
- Overview slides on the (Q)SAR Application Toolbox [PDF]
- Brochure [PDF]
- Poster [PDF]
Training for the (Q)SAR Application Toolbox
Training material for the Toolbox will be made available on this site 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:
The OECD (Q)SAR Project is carried out with the financial assistance of the European Union
OECD Principles for the Validation, for Regulatory Purposes, of (Q)SAR Models
In November 2004, the OECD member countries agreed on the principles for validating (Q)SAR models for their use in regulatory assessment of chemical safety. (Q)SARs have been used in regulatory assessment of chemical safety in some OECD member countries for many years, but universal principles for their regulatory applicability are lacking. The agreed principles provide member countries with basis for evaluating regulatory applicability of (Q)SAR models and will contribute to their enhanced use for more efficient assessment of chemical safety.
• OECD principles [PDF]
• Associated report from the OECD Expert Group on (Q)SARs
In February 2007, the OECD published a "Guidance Document on the Validation of (Q)SAR Models" with the aim of providing guidance on how specific (Q)SAR models can be evaluated with respect to the OECD principles. A check list for the validation, a reporting format for the validation and validation case studies are attached as annexes [PDF].
Report on the Regulatory Uses and Applications in OECD Member Countries of (Q)SAR Models in the Assessment of New and Existing Chemicals
In August 2006, the OECD published a case study report compiling case studies on current regulatory applications and prospective uses received from Australia, Canada, Czech Republic, Denmark, Germany, Italy, Japan, the Netherlands, the United States, the United Kingdom and the European Commission. This report is part of the OECD effort to develop guidance for regulatory applications of (Q)SAR models, and emphasizes the use of programme-specific case studies to highlight the importance of legal and practical constraints and information requirements of individual regulatory programmes within member countries in applying (Q)SAR approaches.
Other OECD Activities on (Q)SARs
The following outcomes from past OECD activities are also available:
OECD Database of Risk Assessment Models
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Application of Structure-Activity Relationships to the Estimation of Properties Important in Exposure Assessment ( ENV Monograph No. 67)
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Report of the OECD Workshop on Quantitative Structure Activity Relationships (QSARs) in Aquatic Effects Assessment ( ENV Monograph No. 58)
Note: Env monographs have an ".ENG" extention. To open files with an ".ENG" extention, save them by changing the file extention to ".PDF", then open them using Adobe Acrobat.
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