Guidance Documents and Reports related to (Q)SARs

Title

Link, document number and year of publication

Report of the Expert Consultation to Evaluate an Estrogen Receptor Binding Affinity Model for Hazard Identification

Report of the Workshop on Structural Alerts for the OECD (Q)SAR Application Toolbox

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

ENV Monograph No. 88 (1994)
[pages 1-81]

[pages 82-181] [pages 182-296] [pages 297-366]

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)

Title

Link, document number and year of publication

Installation instructions

PDF  (2008)

(Q)SAR Application Toolbox Version 1.1: Getting started

PDF  (2009)

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 Assesment No.102 (2009)

Guidance on importing databases

PDF  (2009)

Tips and ticks

PDF (2009)

Title and main features

Slides

Video tutorial

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. )

PPT

AVI

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)

PPT

-

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)

PPT

-

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.

PPT

AVI

Step-by step example of how to build a chemical category and how to perform a preliminary evaluation of the category.

PPT

AVI

Step-by step example of how to evaluate an ad-hoc analogue approach.

PPT

-

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.)

PPT

Primary Amines

(zip file)

-

Step-by-step example of how build a user-defined profiling scheme.

PPT

AVI

Step-by-step example of how to categorise an inventory, based on mechanistic behaviour.

PPT

Mock inventory (zip file)

-

Step-by-step example of how build a user defined QSAR model.

PPT

AVI

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 )

ZIP