Add-on course
Live streaming
live-streaming
OECD QSAR ToolBox training
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The focus of this course is on the functionality of the OECD QSAR Toolbox and how to use it for higher tier toxicological endpoints. This course is for attendees who have either attended our "Understanding QSAR and read-across" course or who are already familiar with the theory of QSAR and know how to build a read-across strategy.
 
The OECD QSAR Toolbox is software co-owned by the OECD and ECHA and is designed to support hazard assessment of chemicals as well as to increase mechanistic and other knowledge on chemical substances in a cost-efficient way. As a freely available computational tool, it promotes the use of assessment methods alternative to animals and minimizes unnecessary animal testing without reducing the safety of human health and environment. It is intended to be used by governments, chemical industry and other stakeholders.

Objectives of the course

Specifically the course will:

  • Demonstrate the main features and functionality of the OECD QSAR Toolbox

  • Show how to navigate and use the software for read across

  • Use hands-on activities on selected case studies to put theory into practice.

About the course

12.5 hours split into five sessions run over three and two consecutive days for two weeks plus a 30 minute one-to-one tutorial after the course is complete. 
April 2021 Course (Course Full)
14:00 - 16:30 (UK time zone) every day on:
20, 21, 22, 27 and 28th April
 
November 2021 Course
        14:00 to 16:30 (UK time zone) every day on:
2, 3, 4, 9, 10th November
 
Early bird registration fee: £660 + VAT (deadline 2 week before chosen course)
Full registration fee: £760 + VAT

Breaking down the whole course into short sessions over consecutive days allows you to consolidate what you have learned before the next session and to better elaborate questions. The timing of the course allows for at least 30 minutes of questions per session.

In addition to the attendance on the live streaming, you receive a copy of the recording for your personal use and all the material related to the course. Finally, the trainer is available at any time during the session or afterwards to answer your course-related questions. 

A certificate of attendance is also available upon request.

Optimal involvement and interactions between the trainer and the trainees are ensured by limiting the number of attendees to 5 per class. The trainees are encouraged to interact, ask and answer questions with the other trainees and trainer.

The trainer, Dr. Elena Fioravanzo, is a qualified chemist and an experienced tutor. Elena is a well-recognized scientific investigator in computational chemistry and computational toxicology. Elena has more than 20 years of experience both as a trainer and as a consultant using in silico methods in real life cases.

 

Her ability to clearly explain concepts in the language of toxicology and chemistry provides immeasurably more value than just demonstrating software.

Registration

 

To ensure the quality of the training and to allow all the participants to meet their goals the number of attendees is limited to 5 per class. Registrations will be accepted on a first come, first serve basis. 

To reserve your place or ask for information, please send an e-mail to training@toxnavigation.com

Program

Introduction to the OECD QSAR ToolBox

2.5 hours including a 10 minute break

  • Input module

  • Profiling module

  • Data module

  • Category Definition module 

  • Data Gap Filling module

  • Report module
     

Demonstrations with the OECD QSAR Toolbox

  • Demonstration 1.1: query searches

  • Demonstration 1.2: substructure searches

  • Demonstration 1.3: profilers

 

Data gap filling with read-across for skin sensitization (SS) Part 1

2.5 hours including a 10 minute break

 

  • 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 OECD QSAR Toolbox

  • Demonstration 2.1 - How to identify analogues  for SS, CAS 2426-08-6

  • Demonstration 2.2 - Calculation of the alert performance, CAS 103-41-3

  • Demonstration 2.3 - How to identify analogues for SS considering the products of biotic or abiotic transformations, CAS 93-51-6

Data gap filling with read-across for SS Part 2 and repeated dose toxicity

2.5 hours including a 10 minute break

 

  • Application of the AOP for SS

  • Automated and standardized workflows for Skin Sensitization 

  • Databases and profilers for repeated dose toxicity and how to identify analogues

 

Demonstrations with the OECD QSAR Toolbox

  • Demonstration 3.1 - Application of the SS AOP workflow, CAS 80-54-6

  • Demonstration 3.2 - Automated and standardized workflows for SS, CAS 2426-08-6

  • Demonstration 3.3 – Automated workflow for SS, CAS 110-27-0

  • Demonstration 3.4 – Read-across from a metabolite, repeated dose toxicity, CAS 42175-41-7

 

Data gap filling with read-across for genotoxicity, carcinogenicity and reproductive toxicity

2.5 hours including a 10 minute break per session

  • 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 OECD QSAR Toolbox

  • Demonstration 4.1 – Analogues based on a MOA, repeated dose toxicity, CAS 5530-30-3

  • Demonstration 4.2 – in vitro genetic toxicity, negative prediction, CAS 13048-33-4

  • Demonstration 4.3 – in vitro genetic toxicity, positive prediction, CAS 67219-70-9

  • Demonstration 4.4 – in vivo genotoxicity, negative prediction, CAS 102-71-6

 

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

2.5 hours including a 10 minute break

  • Databases and profilers for reproductive toxicity and how to identify analogues

  • Databases and profilers for acute toxicity and how to identify analogues

 

Demonstrations with the OECD QSAR Toolbox

  • Demonstration 5.1 – Toxicity to reproduction, read-across, CAS 4247-02-3

  • Demonstration 5.2 – Aquatic toxicity, application of AW, CAS 15356-70-4

  • Demonstration 5.3 – Aquatic toxicity, application of SW, CAS 540-42-1

 

Registration:

 

To ensure the quality of the training and to allow all the participants to meet their goals the number of attendees is limited to 20. Registrations will be accepted on a first come, first serve basis. 

Session 1 - 2 hours - Searching for chemical data and evaluate structural similarity

  • Substance, chemical structure, identifiers

  • Databases

  • Molecular descriptors I

  • Structural similarity

 

Practical examples will be demonstrated using: ChemSpider, OECD QSAR ToolBox, COSMOS DB, ChemTunes•ToxGPS©, AMBIT

 

At the end of this session you'll be able to:

  • Search chemical databases using a identifier, a chemical structure or a chemical substructure

  • Calculate molecular descriptors

  • Calculate structural similarity

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