Grisoni, F. and Consonni, V. and Vighi, M. (2019) Acceptable-by-design QSARs to predict the dietary biomagnification of organic chemicals in fish. Integrated Environmental Assessment and Management, 15 (1). pp. 51-63. ISSN 15513777
Full text not available from this repository.Abstract
This work presents the first-time QSAR approach to predict the laboratory-based fish Biomagnification Factor (BMF) of organic chemicals, to be used as a supporting tool for assessing the bioaccumulation at the regulatory level. The developed strategy is based on two levels of prediction with a varying trade-off between interpretability and performance according to the user’s needs. We designed our models to be intrinsically acceptable at the regulatory level(in what we defined as “acceptable-by-design” strategy), by (i)complying with OECD principles directly in the approach development phase, (ii) choosing easy-to-apply modelling techniques, (iii) preferring simple descriptors, when possible, and (iv) striving to provide datadriven mechanistic insights. Our novel tool has an error comparable to the observed experimental inter- and intra-species variability and is stable on borderline compounds (root mean square error [RMSE] ranging from RMSE = 0.45 to RMSE = 0.45 log units on test data). Additionally, the models’ molecular descriptors are carefully described and interpreted, allowing us to gather additional mechanistic insights into the structural features controlling the dietary bioaccumulation of chemicals in fish. To improve the transparency and promote the application of the model, the dataset and the freely-available and standalone prediction tool are provided free of any charge at https://github.com/grisoniFr/bmf_qsar.
| Item Type: | Article |
|---|---|
| Subjects: | Q Science > QS Ecology Q Science > QD Chemistry |
| Depositing User: | Marco Vighi |
| Date Deposited: | 13 Nov 2018 10:47 |
| Last Modified: | 10 Jan 2019 08:45 |
| URI: | http://eprints.imdea-agua.org:13000/id/eprint/964 |
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