In-silico model for nanoparticle toxicity for water fleas
2022
Leiden University, Leiden, Netherlands
The aim of the present study was to develop a model to predict the dose-response relationship of a variety of metal‐based nanomaterials, with focus on the shape of the dose-response curve for the commonly used organism Daphnia magna.
Models based on quasi–quantitative structure–activity relationships (QSARs) to estimate the Hill coefficient, which describes the steepness of the response curve, were developed. The model was trained on the basis of dose–response relationships of 60 data sets of 11 metal‐based nanomaterials obtained from 20 literature reports. Using the Hill equation, the relationship between the dose of the nanosuspension and the response data was calculated. Finally, a quasi–quantitative structure–activity relationship (QSAR) model was developed to estimate the calculated relationships based on specific nanomaterial properties. The model simulates the training data well, with 2.3% deviation between experimental and modelled response data. It was employed to predict the dose–response relationships of 15 additional data sets of seven metal‐based nanomaterials from 10 literature reports which were not included in model development, with an average error of 3.5%.
Development of a quasi–quantitative structure–activity relationship model for prediction of the immobilization response of Daphnia magna exposed to metal‐based nanomaterials
Willie Peijnenburg
Added on: 02-29-2024
[1] https://setac.onlinelibrary.wiley.com/doi/10.1002/etc.5322
