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Updated: Dec 12, 2025

In Silico Modeling Method for Computational Aquatic Toxicology of Endocrine Disruptors: A Software-Based Approach Using QSAR Toolbox
Published on: August 28, 2019
In vitro methods for predicting the bioconcentration of xenobiotics in aquatic organisms
Jakub Maculewicz1, Klaudia Świacka2, Dorota Kowalska1
1Department of Environmental Analysis, Faculty of Chemistry, University of Gdańsk, Wita Stwosza 63, 80-308 Gdańsk, Poland.
Abstract:
The accumulation of anthropogenic chemical substances in aquatic organisms is an immensely important issue from the point of view of environmental protection. In the context of the increasing number and variety of compounds that may potentially enter the environment, there is a need for efficient and reliable solutions to assess the risks. However, the classic approach of testing with fish or other animals is not sufficient. Due to very high costs, significant time and labour intensity, as well as ethical concerns, in vivo methods need to be replaced by new laboratory-based tools. So far, many models have been developed to estimate the bioconcentration potential of chemicals. However, most of them are not sufficiently reliable and their predictions are based on limited input data, often obtained with doubtful quality. The octanol-water partition coefficient is still often used as the main laboratory tool for estimating bioconcentration. However, according to current knowledge, this method can lead to very unreliable results, both for neutral species and, above all, for ionic compounds. It is therefore essential to start using new, more advanced and credible solutions on a large scale. Over the last years, many in vitro methods have been newly developed or improved, allowing for a much more adequate estimation of the bioconcentration potential. Therefore, the aim of this work was to review the most recent laboratory methods for assessing the bioconcentration potential and to evaluate their applicability in further research.
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