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Updated: Aug 19, 2026

In Silico Modeling Method for Computational Aquatic Toxicology of Endocrine Disruptors: A Software-Based Approach Using QSAR Toolbox
Published on: August 28, 2019
Prediction of ecological no-effect concentrations for initial risk assessment: combining substance-specific data and
Willem Roelofs1, Mark A J Huijbregts, Tjalling Jager
1Department of Environmental Studies, University of Nijmegen, 6500 GL, Nijmegen, The Netherlands. willem.roelofs@rivm.nl
Abstract:
A new method is proposed to derive predicted no-effect concentrations (PNECs) for initial risk assessments for aquatic ecosystems from a limited set of single-species toxicity data. The method includes three steps. First, acute toxicity data are divided by an acute-to-chronic assessment factor to obtain chronic toxicity data. Subsequently, chronic toxicity data are averaged to obtain an average hazardous concentration (HC50). Finally, the HC50 is divided by an interspecies assessment factor to obtain a PNEC. Both assessment factors are derived as probability distributions from an extensive ecotoxicological database. The interspecies assessment factor is combined with substance-specific toxicity data using Bayesian statistics. The proposed method optimizes the use of the available ecotoxicological information and it produces an uncertainty estimate of the PNEC. Sample calculations indicate that the proposed method may provide a good alternative for currently applied methods for initial risk assessment, particularly if few toxicity data are available.
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