Use of REACH registration data in USEtox and application of the USEtox model to assess the fate of substances in the environment (REACH-4-USEtox)

European Chemicals Agency contract: ECHA/2017/445

Involved QSA researchers: Peter Fantke, Nicolo Aurisano, Michael Hauschild


Objective and focus tasks

The overall objective of the REACH-4-USEtox project is to assess REACH registration data for use in the global scientific consensus model USEtox and apply USEtox to identify sensitive input parameters for characterizing the fate of chemical substances released to the environment and for characterizing related human and ecosystem exposures.

  1. To fulfill this overall objective, five specific focus areas are identified that will be interconnected and targeted toward a set of specific aims:
    To examine which substance types cannot currently be modeled with USEtox without methodological extensions and which substances could in principle be modeled with methodological extensions in the near to mid future, e.g. organic substances; substance of unknown or variable composition, complex reaction products or biological materials (UVCBs); inorganic substances; substances of petroleum origin; or organometallics;
  2. To examine the way REACH registrants provide information on physicochemical and fate properties of relevance as input for USEtox fate and exposure characterization modelling;
  3. To propose a data curation approach that is (largely) possible to be automated and to suggest a workflow that could be used to augment/replace the registration data with external data or modelling predictions when necessary as input for USEtox including proposing a viable way to handle ranges and conflicting evidence in input data;
  4. To propose a way that USEtox fate and exposure factors can be automatically calculated and applied for ranking of substances; and
  5. To explore options to automatically calculate fate and exposure factors that include the derivation of a range (e.g. 90% confidence interval) to allow accounting for both inherent variability (e.g. due to variable composition) and uncertainty arising from input data quality issues.


Vision and project structure

It is the vision of the REACH-4-USEtox project to overcome currently existing limitations and challenges related to physicochemical substance input data when calculating for a wide range of chemical substances fate and exposure factors with the global scientific consensus model USEtox. This vision starts from ongoing European efforts to systematically providing a database of chemical substance property data with regulatory relevance under REACH.
To maximize synergies between the USEtox model and European substance data collection and dissemination efforts, the present project will set the starting point for systematically exploring the use of REACH registration data as a source for USEtox. More specifically, the present project will help to identify options to use REACH physico-chemical and fate properties of substances, their systematic, automatic curation (including the use of modelling approaches for filling data gaps), and ultimately the systematic calculation of fate and exposure factors for a large share of substances registered under REACH. Thereby, the present project will help disseminating the derived physico-chemical and fate properties to the scientific community in order to significantly enlarge the set of substances for which systematic life cycle impact assessment calculations can be readily executed with USEtox.


Publications (scientific output)


Period and main contact

2018. Main contact for this project is Peter Fantke.

Contact information

Peter Fantke
Nicolo Aurisano
Michael Hauschild