Assessment of chemicals

Previous Version of the QSAR Toolbox with Manuals and Tutorials

 

Download the QSAR Toolbox

QSAR Toolbox (version 3.4) as well as instructions for installation and how to get started:

 Download the QSAR Toolbox (v3.4) (3 GB) Stand Alone or Server-Client Version 

 Download the Release Notes 3.0Release Notes 3.1 Release Notes 3.2Release Notes 3.3; Release Notes 3.3.2 Release Notes 3.3.5

 Release Notes 3.4

 Download the Installation instructions:

 Download the Toolbox 3.4 Database migration

 Download the Manual for getting started

 Download the Quick reference guidance for getting started

Note:
- Due to the size of the files, the downloads may take a few minutes.
- The same download facilities are also available on the following mirror web sites:

 

 The manuals of the QSAR Toolbox can be downloaded from the following table:

 

Title

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 (PDF) 2009

Database Import Wizard (PDF) version 1.0; April 2011

Tips and tricks (PDF) version 1.1; February 2011

Strategies for grouping chemicals for data gap filling for acute aquatic toxicity endpoints (PDF) version 1.1; July 2013 

Strategies for grouping chemicals to fill data gaps to assess genetic toxicity and genotoxic carcinogenicity (PDF) version 1.1; July 2013

 

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

Training material (May 2015)

Tutorial 1

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

Video tutorial

(for beginners)

Tutorial 2

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

(for beginners)

Tutorial 3

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

(for beginners)

Tutorial 4

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

Video tutorial

Tutorial 5

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

Video tutorial 

Tutorial 6

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

Tutorial 7

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

Tutorial 8

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

Video tutorial

Tutorial 9

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

Tutorial 10

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

Video tutorial

Tutorial 11

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

Tutorial 12

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

Tutorial 13

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

 

Tutorial 14

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

Tutorial 15

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

Tutorial 16

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

Tutorial 17

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

Tutorial 18

Step-by-step example for illustrating functionalities of Query Tool (PDF)

Tutorial 19

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

Tutorial 20

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

Tutorial 21

Endpoint vs. endpoint correlations using ToxCast and other endpoint data in Toolbox 3.3

Tutorial 22

Predicting the carcinogenicity potential of 1-(2-hydroxyethyl)-1-nitrosourea (CAS 13743-07-2) by filtering with Ames experimental data

Tutorial 23

Predicting skin sensitisation potential of eugenol (CAS 97-53-0) using a new categorization tool taking into account its abiotic activation 
 

Tutorial 24

Predicting developmental and reproductive toxicity of Diuron (CAS 330-54-1) based on DART categorization tool and DART SAR model 

Videos and supplementary materials are available for QSAR Toolbox Web Training.

 

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