All products from the OECD (Q)SAR Project such as general guidance documents on (Q)SARs, guidance and training materials for the QSAR Toolbox are freely available below.
General Guidance Documents and Reports
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Title
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Link, document number and year of publication
|
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Report of the Expert Consultation on Scientific and Regulatory Evaluation of Organic Chemistry Mechanism-Based Structural Alerts for the Identification of Protein-Binding Chemicals
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Series on Testing and Assessment, No. 139 (2011)
Addendum |
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Report of the Workshop on Using Mechanistic Information in Forming Chemical Categories
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Series on Testing and Assessment, No. 138 (2011)
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Report of the Expert Consultation on Scientific and Regulatory Evaluation of Organic Chemistry Mechanism-Based Structural Alerts for the Identification of DNA-Binding Chemicals
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Series on Testing and Assessment, No. 120 Part 1 (2010)
Part 2 (2010)
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Report of the Expert Consultation to Evaluate an Estrogen Receptor Binding Affinity Model for Hazard Identification
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Series on Testing and Assessment, No. 111 (2009)
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Report of the Workshop on Structural Alerts for the OECD (Q)SAR Application Toolbox
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Series on Testing and Assessment, No. 101 (2009) |
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Guidance on Grouping of Chemicals
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Series on Testing and Assessment, No. 80 (2007)
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Guidance Document on the Validation of (Q)SAR Models
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Series on Testing and Assessment, No. 69 (2007)
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Report on the Regulatory Uses and Applications in OECD Member Countries of (Q)SAR Models in the Assessment of New and Existing Chemicals
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Series on Testing and Assessment, No. 58 (2006)
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Report from the Expert Group on (Q)SARs on Principles for the Validation of (Q)SARs
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Series on Testing and Assessment, No. 49 (2004)
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US EPA/EC Joint Project on the Evaluation of (Quantitative) Structure Activity Relationships
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ENV Monograph No. 88 (1994)
[pages 1-81]
[pages 82-181]
[pages 182-296]
[pages 297-366]
|
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Structure-Activity Relationships for Biodegradation
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ENV Monograph No. 68 (1993)
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Application of Structure-Activity Relationships to the Estimation of Properties Important in Exposure Assessment
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ENV Monograph No. 67 (1993)
|
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Report of the OECD Workshop on Quantitative Structure Activity Relationships (QSARs) in Aquatic Effects Assessment
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ENV Monograph No. 58 (1992)
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Guidance Documents for the QSAR Toolbox
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Title
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Link, document number/version and date of publication
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Manual for getting started
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PDF (1.0; October 2010)
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Getting started: Quick reference guide
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PDF (1.0; October 2010)
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IUCLID 5 Import/Export via Webservices
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PDF (1.1; February 2011) |
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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 (1.0; April 2011)
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Tips and tricks
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PDF (1.1; February 2011)
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Strategies for grouping chemicals for data gap filling for acute aquatic toxicity endpoints*
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PDF (2010)
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Strategies for grouping chemicals to fill data gaps to assess genetic toxicity and genotoxic carcinogenicity
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PDF (1.0; January 2011)
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* NOTE: These guidance documents were written for version 1.1. They will be updated over the coming months.
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Training for the QSAR Toolbox
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 on how to predict the skin sensitisation potential approach of a chemical by read-across based on an analogue approach
(for beginners)
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PPT
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Video
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Step-by-step example of how to predict aquatic toxicity for an untested target chemical by the trend analysis approach
(for beginners)
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PPT
|
|
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Step-by-step example of how to predict Ames mutagenicity for a chemical by a qualitative read-across approach.
(for beginners)
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PPT |
|
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Step-by-step example of how to predict acute toxicity to Tetrahymena pyriformis by trend analysis using category pruning capabilities
(December 2012)
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PPT |
Video
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Step-by-step example of how to build and evaluate a category based on mechanism of action with protein and DNA binding
(December 2012)
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PPT |
Video |
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Step-by-step example of how to build a category for more than one target chemicals and predict acute toxicity to fish (December 2012)
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PPT |
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Step-by-step example of how to evaluate an ad-hoc category of aliphatic amines and to predict an ecotoxicological endpoint
(December 2012)
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PPT
Aliphatic amines.smi
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|
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Step-by-step example of how to build a user-defined profiling scheme
(December 2012)
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PPT |
Video |
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Step-by-step example of how to categorize an inventory by mechanistic behaviour of the chemicals which it consists
(December 2012)
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PPT
OECD Mock Inventory.smi
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Step-by-step example of how to build a user-defined QSAR
(December 2012)
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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:
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