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In Silico Modeling Method for Computational Aquatic Toxicology of Endocrine Disruptors: A Software-Based Approach Using QSAR Toolbox
Published on: August 28, 2019
Augmenting aquatic species sensitivity distributions with interspecies toxicity estimation models.
Jill A Awkerman1, Sandy Raimondo, Crystal R Jackson
1Gulf Ecology Division, US Environmental Protection Agency, Gulf Breeze, Florida.
Augmenting species sensitivity distributions (SSDs) with interspecies correlation estimation (ICE) models improves ecological risk assessment. This method enhances the accuracy of hazard concentration (HC5) estimates, even with limited data, ensuring reliable environmental protection.
Area of Science:
- Environmental Toxicology
- Ecological Risk Assessment
- Computational Toxicology
Background:
- Species sensitivity distributions (SSDs) are crucial for ecological risk assessment.
- Current SSD development is often hindered by insufficient toxicity data for diverse species.
- Interspecies correlation estimation (ICE) models offer a potential solution for data augmentation.
Purpose of the Study:
- To evaluate the effectiveness of augmenting limited aquatic species databases with ICE-derived toxicity values for SSD development.
- To compare hazard concentrations at the 5th centile (HC5) from augmented SSDs with those from reference SSDs using extensive measured data.
- To assess the impact of ICE model augmentation on HC5 uncertainty and the influence of species composition and chemical mode of action.
Main Methods:
- Developed SSDs using limited measured data augmented with ICE toxicity values (augmented SSDs).
- Compared HC5 estimates from augmented SSDs with HC5 estimates from reference SSDs based on large, diverse datasets.
- Analyzed the influence of species composition and chemical mode of action on HC5 discrepancies.
Main Results:
- Augmented SSDs showed a high proportion (0.94) of HC5 estimates within a 5-fold range of reference HC5s.
- Species composition similarity to reference SSDs slightly improved HC5 accuracy (0.76 closer).
- Acetylcholinesterase inhibitors exhibited greater HC5 discrepancies when SSDs lacked species diversity.
Conclusions:
- ICE models can effectively augment limited datasets for SSD development without significantly increasing HC5 uncertainty.
- Uncertainty analysis in risk assessments using SSDs must consider species composition, particularly for chemicals with known toxicological differences across taxa.
- Augmenting standard test species databases with ICE models is a viable strategy for robust ecological risk assessment.
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