Predictive Toxicology

One of the activities of the Institute for Health and Consumer Protection (IHCP) is to support the implementation of EU chemicals policy (including the safety assessment of industrial chemicals, chemicals in consumer products, pesticides and biocides) through the development, assessment and application of computational (in silico) methods. These methods, sometimes referred to as “non-testing methods”, can be used to reduce our reliance on experimental testing, and in particular animal testing.  In practice, these methods are used in Integrated Testing Strategies, along with experimental data generated by alternative (non-animal) tests, such as in vitro tests and high throughput screening (HTS) assays.

Quantitative Structure-Activity Relationship (QSAR) models can be used to obtain information on the properties and activities of substances from chemical structure alone, and can thus be used to fill data gaps in the safety assessment of chemicals.

Another method, Physiologically Based Biokinetic (PBBK) Modelling, can be used to extrapolate between in vitro and in vivo exposure conditions, thereby helping to establish the relevance of data generated by in vitro toxicity tests.

Further information

The following information on computational toxicology can be found on these webpages:

•  background information on non-testing methods;
•  information on QSAR reporting formats;
•  a range of other information sources, including chemical inventories and documents on computational toxicology;
•  a list of IHCP publications on computational toxicology.

Computational tools

The following computational tools are freely downloadable or accessible from these webpages:

• JRC QSAR Model Inventory, an online database which hosts structured and peer-reviewed information on QSAR Models;
• Toxtree, a software tool which predicts mechanisms of action or toxicological effects by applying decision-tree approaches;
• Dart, (Decision Analysis by Ranking Techniques) a powerful and user-friendly software tool designed for the ranking of chemicals according to their environmental and toxicological concern based on the most recent ranking;
• Toxmatch, a flexible, user-friendly application for grouping chemicals on the basis of chemical similarity. It is designed to facilitate the formation of chemical categories and the application of read-across.
• Stat4tox, a software tool which carries out concentration-response analysis for in vitro experiments.

Contact: JRC-IHCP-Computox@ec.europa.eu