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Mechanistic modeling of the bioconcentration of (super)hydrophobic compounds in Hyalella azteca

Bioconcentration tests using the freshwater amphipod Hyalella azteca as an alternative to conventional fish tests have recently received much attention. An appropriate computational model of H. azteca could help in understanding the mechanisms behind bioconcentration, in comparison to the fish as te...

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Autores principales: Ebert, Andrea, Ackermann, Juliane, Goss, Kai-Uwe
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer Berlin Heidelberg 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10104946/
https://www.ncbi.nlm.nih.gov/pubmed/36790710
http://dx.doi.org/10.1007/s11356-023-25827-7
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author Ebert, Andrea
Ackermann, Juliane
Goss, Kai-Uwe
author_facet Ebert, Andrea
Ackermann, Juliane
Goss, Kai-Uwe
author_sort Ebert, Andrea
collection PubMed
description Bioconcentration tests using the freshwater amphipod Hyalella azteca as an alternative to conventional fish tests have recently received much attention. An appropriate computational model of H. azteca could help in understanding the mechanisms behind bioconcentration, in comparison to the fish as test organism. We here present the first mechanistic model for H. azteca that considers the single diffusive processes in the gills and gut. The model matches with the experimental data from the literature quite well when appropriate physiological information is used. The implementation of facilitated transport was essential for modeling. Application of the model for superhydrophobic compounds revealed binding to organic matter and the resulting decrease in bioavailable fraction as the main reason for the observed counterintuitive decrease in uptake rate constants with increasing octanol/water partition coefficient. Furthermore, estimations of the time needed to reach steady state indicated that durations of more than a month could be needed for compounds with a log K(ow) > 8, limiting the experimental applicability of the test. In those cases, model-based bioconcentration predictions could be a preferable approach, which could be combined with in vitro biotransformation measurements. However, our sensitivity analysis showed that the uncertainty in determining the octanol/water partition coefficients is a strong source of error for superhydrophobic compounds. SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1007/s11356-023-25827-7.
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spelling pubmed-101049462023-04-16 Mechanistic modeling of the bioconcentration of (super)hydrophobic compounds in Hyalella azteca Ebert, Andrea Ackermann, Juliane Goss, Kai-Uwe Environ Sci Pollut Res Int Research Article Bioconcentration tests using the freshwater amphipod Hyalella azteca as an alternative to conventional fish tests have recently received much attention. An appropriate computational model of H. azteca could help in understanding the mechanisms behind bioconcentration, in comparison to the fish as test organism. We here present the first mechanistic model for H. azteca that considers the single diffusive processes in the gills and gut. The model matches with the experimental data from the literature quite well when appropriate physiological information is used. The implementation of facilitated transport was essential for modeling. Application of the model for superhydrophobic compounds revealed binding to organic matter and the resulting decrease in bioavailable fraction as the main reason for the observed counterintuitive decrease in uptake rate constants with increasing octanol/water partition coefficient. Furthermore, estimations of the time needed to reach steady state indicated that durations of more than a month could be needed for compounds with a log K(ow) > 8, limiting the experimental applicability of the test. In those cases, model-based bioconcentration predictions could be a preferable approach, which could be combined with in vitro biotransformation measurements. However, our sensitivity analysis showed that the uncertainty in determining the octanol/water partition coefficients is a strong source of error for superhydrophobic compounds. SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1007/s11356-023-25827-7. Springer Berlin Heidelberg 2023-02-15 2023 /pmc/articles/PMC10104946/ /pubmed/36790710 http://dx.doi.org/10.1007/s11356-023-25827-7 Text en © The Author(s) 2023 https://creativecommons.org/licenses/by/4.0/Open AccessThis article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) .
spellingShingle Research Article
Ebert, Andrea
Ackermann, Juliane
Goss, Kai-Uwe
Mechanistic modeling of the bioconcentration of (super)hydrophobic compounds in Hyalella azteca
title Mechanistic modeling of the bioconcentration of (super)hydrophobic compounds in Hyalella azteca
title_full Mechanistic modeling of the bioconcentration of (super)hydrophobic compounds in Hyalella azteca
title_fullStr Mechanistic modeling of the bioconcentration of (super)hydrophobic compounds in Hyalella azteca
title_full_unstemmed Mechanistic modeling of the bioconcentration of (super)hydrophobic compounds in Hyalella azteca
title_short Mechanistic modeling of the bioconcentration of (super)hydrophobic compounds in Hyalella azteca
title_sort mechanistic modeling of the bioconcentration of (super)hydrophobic compounds in hyalella azteca
topic Research Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10104946/
https://www.ncbi.nlm.nih.gov/pubmed/36790710
http://dx.doi.org/10.1007/s11356-023-25827-7
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