Sécurité des produits chimiques et biosécurité

(Q)SARs: Guidance documents and reports

 

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

Report of the Expert Consultation on Scientific and Regulatory Evaluation of Organic Chemistry Mechanism-Based Structural Alerts for the Identification of Protein-Binding Chemicals

Addendum

Series on Testing and Assessment, No. 139 (2011)

 

Report of the Workshop on Using Mechanistic Information in Forming Chemical Categories

Series on Testing and Assessment, No. 138 (2011)

 

Report of the Expert Consultation on Scientific and Regulatory Evaluation of Organic Chemistry Mechanism-Based Structural Alerts for the Identification of DNA-Binding Chemicals: Part 1

Report of the Expert Consultation on Scientific and Regulatory Evaluation of Organic Chemistry Mechanism-Based Structural Alerts for the Identification of DNA-Binding Chemicals: Part 2

Series on Testing and Assessment, No. 120 (2010)

 

Report of the Expert Consultation to Evaluate an Estrogen Receptor Binding Affinity Model for Hazard Identification
Series on Testing and Assessment, No. 111 (2009)

 

Report of the Workshop on Structural Alerts for the OECD (Q)SAR Application Toolbox
Series on Testing and Assessment, No. 101 (2009)

 

Guidance on Grouping of Chemicals
Series on Testing and Assessment, No. 80 (2007)

 

Guidance Document on the Validation of (Q)SAR Models
Series on Testing and Assessment, No. 69 (2007)

 

Report on the Regulatory Uses and Applications in OECD Member Countries of (Q)SAR Models in the Assessment of New and Existing Chemicals
Series on Testing and Assessment, No. 58 (2006)

 

Report from the Expert Group on (Q)SARs on Principles for the Validation of (Q)SARs
Series on Testing and Assessment, No. 49 (2004)

 

US EPA/EC Joint Project on the Evaluation of (Quantitative) Structure Activity Relationships (main document and annexes 1-3)

[pages 82-181]

[pages 182-296]

[pages 297-366]

ENV Monograph No. 88 (1994)

 

Structure-Activity Relationships for Biodegradation

ENV Monograph No. 68 (1993)

Application of Structure-Activity Relationships to the Estimation of Properties Important in Exposure Assessment

ENV Monograph No. 67 (1993)

Report of the OECD Workshop on Quantitative Structure Activity Relationships (QSARs) in Aquatic Effects Assessment

ENV Monograph No. 58 (1992)



 

 

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Guidance Documents for the QSAR Toolbox

Manual for getting started (PDF)

Version 2.0; October 2012

Getting started: Quick reference guide (PDF)

Version 1.0; October 2010

IUCLID 5 Import/Export via Webservices (PDF)

Version 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)

Database Import Wizard (PDF)

Version 1.0; April 2011

Tips and tricks

Version 1.1; February 2011

Strategies for grouping chemicals for data gap filling for acute aquatic toxicity endpoints

Version 1.1; July 2013

Strategies for grouping chemicals to fill data gaps to assess genetic toxicity and genotoxic carcinogenicity

Version 1.1; July 2013

 


 

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Training materials for the Toolbox are also available below. This material can be freely used for training purposes.

 

Training for the QSAR Toolbox: Step by step examples

Step-by-step example on how to predict the skin sensitisation potential approach of a chemical by read-across based on an analogue approach (PPT)

Video

(for beginners)

Step-by-step example of how to predict aquatic toxicity for an untested target chemical by the trend analysis approach (PPT)

(for beginners)

Step-by-step example of how to predict Ames mutagenicity for a chemical by a qualitative read-across approach (PPT)

(for beginners)

Step-by-step example of how to predict acute toxicity to Tetrahymena pyriformis by trend analysis using category pruning capabilities (PPT)

Video

(December 2012)

Step-by-step example of how to build and evaluate a category based on mechanism of action with protein and DNA binding (PPT)

Video

(December 2012)

Step-by-step example of how to build a category for more than one target chemicals and predict acute toxicity to fish (PPT)

(December 2012)

Step-by-step example of how to evaluate an ad-hoc category of aliphatic amines and to predict an ecotoxicological endpoint (PPT)

Aliphatic amines.smi

(December 2012)

Step-by-step example of how to build a user-defined profiling scheme (PPT)

Video

(December 2012)

Step-by-step example of how to categorize an inventory by mechanistic behaviour of the chemicals which it consists (PPT)

OECD Mock Inventory.smi

(December 2012)

Step-by-step example of how to build a user-defined QSAR (PPT)

Video

(December 2012)

Step-by-step example for predicting skin sensitization accounting for skin metabolism (PDF)

(June 2013)

Step-by-step example for predicting acute aquatic toxicity to fish of mixture with known components (PDF)

(June 2013)

Step-by-step example for predicting skin sensitization of mixture with known components (PDF)

(June 2013)

Step-by-step example for predicting acute aquatic toxicity to fish accounting for tautomerism  (PDF)

(June 2013)

Step-by-step example for predicting skin sensitization accounting for tautomerism (PDF)

(June 2013)

Step-by-step example for Predicting repeated dose toxicity (PDF)

(June 2013)

 

Step-by-step example for how to use the Toolbox AOP workflow for Skin Sensitization

(March 2014)

 

Step-by-step example for illustrating functionalities of Query Tool

(March 2014)

Step-by-step example for predicting skin sensitisation potential of a chemical using skin sensitization data extracted from ECHA CHEM database

(March 2014)

Step-by-step example forpPredicting acute aquatic toxicity to fish of Dodecanenitrile (CAS 2437-25-4) taking in to account tautomerism

(March 2014)

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: 

 

 

Related Documents

 

OECD Quantitative Structure-Activity Relationships Project [(Q)SARs]

 

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