Predictive Toxicology

CM

One of the research activities of EURL ECVAM is the development, assessment and application of computational methods to predict the potential toxicological effects of chemicals.

These methods are often used in combination with experimental (alternative, non-animal) testing procedures in the context of Integrated  Approaches to Testing and Assessment. The methods can be used to reduce reliance on experimental testing and in particular animal-based tests.

These activities mainly support the implementation of EU chemicals policy, which includes the safety assessment of industrial chemicals, chemicals in consumer products, pesticides and biocides.

You can find out much more about the concepts and methods used for predictive toxicology below:

Concepts

Qualitative and Quantitative Structure-Activity Relationships - (Q)SARs

(Q)SARs are theoretical in silico models that can be used to predict the physicochemical, biological and environmental fate properties of molecules. A structure-activity relationship (SAR) relates a (sub-)structure of a molecule to the presence or absence of a property or activity of interest. In contrast, a quantitative structure-activity relationship (QSAR) is a mathematical model relating one or more quantitative parameters derived from a chemical structure to a property or activity of interest. Read more.....

You can find out more about (Q)SARs here.

Chemical categories and read-across approaches

A chemical category is a group of chemicals whose properties are likely to be similar or show predictable trends across members of the group, as a result of structural and/or mechanistic similarity. Application of the chemical category approach provides various means of filling data gaps and this includes avoiding the need to test all members of the category for all properties/endpoints. Read more.....

Threshold of toxicological concern

A threshold of toxicological concern (TTC) refers to a chemical concentration level that is considered to be of negligible risk to human health. Read more......

Tools

A number of computational tools are available for use in the area of predictive toxicology. These can be freely accessed or downloaded. Go here.....

QSAR Model Database

An online database which hosts structured and peer-reviewed information on QSAR models. Read more......

Toxtree

A software tool which predicts mechanisms of action or toxicological effects by applying decision-tree approaches. Read more......

Decision Analysis by Ranking Techniques (DART)

DART is a powerful but user-friendly software tool that is designed to rank chemicals according to their environmental and toxicological concern. Read more.....

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. Read more......

Stat4tox

A software tool that can be used for concentration-response analysis for in vitro experiments. Read more......

METIS

Open-source software for the storage and input of information on metabolism and degradation reactions. Read more......

Danish (Q)SAR Database

To support the regulatory assessment of chemicals, the Danish Environmental Protection Agency (EPA) constructed a (Q)SAR database comprising predictions made by some 200 models for about 600,000 organic chemicals for a wide range of different endpoints. Read more......

Chemical Inventories

EINECS list

Information on chemicals in the EINECS list (including chemical structures where available) can be downloaded here.

Physiologically Based Kinetic (PBK) modelling

Physiological Based Kinetic (PBK) models 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. Read more......

Publications

Many publications are available that relate to predictive toxicology. They are available here and here.

Contact: JRC-COMPUTOX@ec.europa.eu

 

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highlights

Regulators adopt mechanistically-based non-animal test methods to assess the potential of chemicals to cause skin allergy Regulators adopt mechanistically-based non-animal test methods to assess the potential of chemicals to cause skin allergy - Apr 26, 2016 EURL ECVAM validated methods adopted by the OECD paved the way for the revision of regulatory requirements for skin sensitisation under REACH
Young scientists from JRC's EURL ECVAM at the second SEURAT-1 Summer School Young scientists from JRC's EURL ECVAM at the second SEURAT-1 Summer School - Jul 01, 2014 Discussion of recent research activities aimed at replacing in vivo repeated-dose systemic toxicity testing
ECHA: progress in use of alternative methods by REACH registrants to generate info on chemical safety ECHA: progress in use of alternative methods by REACH registrants to generate info on chemical safety - Jun 03, 2014 Industry has increasingly used in vitro methods, built categories and predicted substance properties by read-across
New JRC tool helps to identify chemicals useful for the development and validation of alternative methods New JRC tool helps to identify chemicals useful for the development and validation of alternative methods - May 14, 2014 Chemical Lists Information System – CheLIST - officially launched: it provides a means of identifying whether a chemical (or chemical group) has been tested in a major EU or international research project and also (to a limited extent for now) whether the chemical appears on a specific regulatory inventory
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calls

Horizon 2020 Call on New approaches to improve predictive human safety testing Horizon 2020 Call on New approaches to improve predictive human safety testing The role of JRC / EURL ECVAM in cooperating with successful consortia