Program 

​

Day 1: Understanding and using QSARs 
 

Day 2: Understanding and applying read-across
 

Day 3: Hands-on (optional)

​

Tutors

Prof Mark Cronin 

Dr Judith Madden

Dr Elena Fioravanzo

Objectives of the course

With regulators encouraging the reduction of in vivo tests according to the principles of the 3Rs this 2 day course will provide an understanding of methods for in silico toxicology with an emphasis on appropriate use in regulatory toxicology.

​

Specifically the course will:

• Review the current scientific basis and application of read-across and QSAR in toxicology

• Interpret the meaning of in silico predictions

• Describe the methods that will increase the probability of acceptance of predictions for regulatory use

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

Understanding and using QSARs 
 
QSAR for the prediction of toxicity will be illustrated, focussing on: 

​

• The description of freely available and commercial QSAR software for regulatory toxicology. 

• The selection of QSAR models best suited for regulatory toxicology (OECD principles).

• The correct interpretation of predictions and description of the  associated uncertainty. 

• Combination of predictions to reduce uncertainty.

• Checking the applicability domain of models and analysis of nearest neighbours.

• Increasing the successful use of predicted values in regulatory toxicology.

Understanding and applying read-across
 
The application of read-across for toxicity prediction will be described, focussing on: 

• The read-across concept and its application using different methods and approaches.

• How to find suitable analogues.

• The creation and justification of a read-across hypothesis evaluating similarities and differences in chemical structures. 

• The role of New Approach     Methodology (NAM) data in     supporting a read-across.

• The definition and evaluation of uncertainties for read-across.

Who should attend

Scientists involved in chemical risk assessment and product development:

• toxicologists

• eco-toxicologists

• chemists

• chemoinformaticians

• regulatory scientists

• risk assessors

​

Hands-on 

​

• QSAR software for regulatory toxicology: ToxTree, ChemTunes•ToxGPS®, ACD/Name, ACD/Percepta, ChemSpider, OChem, Danish (Q)SAR Models and Database, Vega

• Finding data for source and target: COSMOS DB, OECD Toolbox

• Software to Support Read-Across: OECD Toolbox and ChemTunes•ToxGPS®