Course contents

Using the OECD QSAR Toolbox

  • Author:
    Dr Elena Fioravanzo
  • Level:
    For scientists already familiar with the theory of QSAR and read-across
  • Study time:
    To be confirmed
  • Homework:
    Quizzes and assignments
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    Launching in April 2023

    Here is what we have covered in
    this course

    It has been decided to take the opportunity, now we have migrated to this eLearning platform to embark on a redesign of our current video-streamed course (details of which are below)

    The new course(s) will be organised by endpoint and application (i.e. human health or ecotoxicity) allowing the participants to select which application they are interested in studying.

    Session 1:
    Introduction to the OECD QSAR ToolBox

    Input module
    Profiling module
    Data module
    Category Definition module 
    Data Gap Filling module
    Report module 

    Demonstrations with the Toolbox:
    Query searches
    Substructure searches
    Profilers and databases

    Session 2:
    Data gap filling with read-across for skin sensitization (SS)

    Databases and profilers for SS
    How to identify analogues for SS
    How to identify analogues for SS considering the products of biotic or abiotic transformations

    Demonstrations with the Toolbox:
    How to identify analogues  for SS, CC(C)CCCOCC1CO1
    How to identify analogues for SS considering the products of biotic or abiotic transformations for CAS 2785-89-9​

    Session 3:
    Data gap filling with read-across for SS

    Application of the AOP for SS
    Automated and standardized workflows for SS
    Automated workflow for a defined approach for Skin Sensitization

    Demonstrations with the Toolbox:
    Application of the SS AOP workflow, CAS 80-54-6
    Automated and standardized workflows for SS for CC(C)CCCOCC1CO1
    Automated workflow for SS (DA), CAS 2311-59-3
    Mixture: Independent MOA
    Mixture: Similar MOA

    Session 4:
    Data gap filling with read-across for genotoxicity, carcinogenicity and repeated dose toxicity

    Databases and profilers for repeated dose toxicity
    Read-across for repeated dose toxicity, analogues based on a Mechanism of Action
    Databases and profilers for genotoxicity and carcinogenicity and how to identify analogues

    Demonstrations with the Toolbox:
    Analogues based on a MOA, repeated dose toxicity for CAS 5530-30-3
    In vitro genetic toxicity, negative prediction for C=CC(=O)OCCCCCCCOC(=O)C=C
    In vitro genetic toxicity, positive prediction for CCCc1c(N)ccc2ccccc12
    In vivo genotoxicity, negative prediction for
    CAS 102-71-6

    Session 5:
    Data gap filling with read-across for reproductive toxicity and aquatic toxicity

    Databases and profilers for reproductive toxicity and how to identify analogues
    Databases and profilers for acute toxicity
    Automated and standardized workflows for aquatic toxicity

    Demonstrations with the Toolbox:
    Toxicity to reproduction, read-across for 
    CAS 4247-02-3
    Aquatic toxicity, application of AW for
    CAS 15356-70-4
    Aquatic toxicity, application of SW for 
    CAS 540-42-1

    What can you expect?

    Watch the short video to give you an idea on how the course works
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    5 Star reviews on Trustpilot

    A good guide course for Toolbox users
    I have attended an QSAR workshop and I have learned very much. The course is combined with theory and practice. It is also a great idea to include video record, we can always watch the video when there is a question coming afterwards. Fully recommended for toxicologists.
    Xiuli He, Heel
    OECD Toolbox Training
    The ToxNavigation course on the OECD Toolbox provides a sound foundation on how to operate the toolbox and provides guidance on best practices. Elena is very knowledgeable and provides practical examples on how to predict various hazard endpoints for a molecule of interest. The course is well spaced and easy to follow. I recommend the course to anyone who plans on utilizing the tool for prediction modelling.
    Dieldrich Bermudez, Stepan
    Excellent training on the OECD QSAR toolbox
    Elena's explanation was very clear with a lot of information on the logic and chemistry behind decision making while using ReadAcross. The explanation on the use of the tool was also very good with a practical examples and many questions were addressed very well. The course was very structured and the material and recording were provided in a timely manner by Peter. Overall, this course is highly recommended.
    Arathi Kizhedath, Danone
    Dr Elena Fioravanzo has 30 years experience in cheminformatics and the Managing Director of ToxNavigation - a consultancy utilising the latest methods of computational toxicology to facilitate the chemical risk assessment process.  Elena has presented at many international conferences and has currently 36 papers and 85 posters published.
    Managing Director
    Peter Russell has over 25 years experience in configuring, demonstrating and training scientists in the use of cheminformatics software and database systems.

    Program Director
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