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Acceptable‐by‐design QSARs to predict the dietary biomagnification of organic chemicals in fish
ABSTRACTThis 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 bioaccumulation at the regulatory level. The developed strategy is based on 2 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 modeling techniques, (iii) preferring simple descriptors when possible, and (iv) striving to provide data‐driven mechanistic insights. Our novel tool has an error comparable to the observed experimental inter‐ and intraspecies 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 data set and the stand alone prediction tool are provided free of charge athttps://github.com/grisoniFr/bmf_qsarIntegr Environ Assess Manag2019;15:51–63. © 2018 SETAC
Key PointsWe introduce the first‐time quantitative structure–activity relationship (QSAR) to predict the laboratory‐based fish biomagnification factor (BMF) of chemicals.The approach is acceptable by design at the regulatory level, and it complies with Organisation for Economic Cooperation and Development (OECD) principles.Model predictivity, transparency, simplicity, and interpretation are fostered.The predictive tool is provided as free software.
Acceptable‐by‐design QSARs to predict the dietary biomagnification of organic chemicals in fish
ABSTRACTThis 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 bioaccumulation at the regulatory level. The developed strategy is based on 2 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 modeling techniques, (iii) preferring simple descriptors when possible, and (iv) striving to provide data‐driven mechanistic insights. Our novel tool has an error comparable to the observed experimental inter‐ and intraspecies 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 data set and the stand alone prediction tool are provided free of charge athttps://github.com/grisoniFr/bmf_qsarIntegr Environ Assess Manag2019;15:51–63. © 2018 SETAC
Key PointsWe introduce the first‐time quantitative structure–activity relationship (QSAR) to predict the laboratory‐based fish biomagnification factor (BMF) of chemicals.The approach is acceptable by design at the regulatory level, and it complies with Organisation for Economic Cooperation and Development (OECD) principles.Model predictivity, transparency, simplicity, and interpretation are fostered.The predictive tool is provided as free software.
Acceptable‐by‐design QSARs to predict the dietary biomagnification of organic chemicals in fish
Integr Envir Assess & Manag
Grisoni, Francesca (author) / Consonni, Viviana (author) / Vighi, Marco (author)
Integrated Environmental Assessment and Management ; 15 ; 51-63
2019-01-01
Article (Journal)
Electronic Resource
English
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