Development of a Quasi-Quantitative Structure-Activity Relationship Model for Prediction of the Immobilization Response of Daphnia magna Exposed to Metal-Based Nanomaterials.

ABSTRACT: The conventional Hill equation model is suitable to fit dose-response data obtained from performing (eco)toxicity assays. Models based on quasi-quantitative structure-activity relationships (QSARs) to estimate the Hill coefficient ( nH)${n}_{{\rm{H}}})$ were developed with the aim of predicting the response of the invertebrate species Daphnia magna to exposure to metal-based nanomaterials. Descriptors representing the pristine properties of nanoparticles and media conditions were coded to a quasi-simplified molecular input line entry system and correlated to experimentally derived values of nH${n}_{{\rm{H}}}$ . Monte Carlo optimization was used to model the set of nH${n}_{{\rm{H}}}$  values, and the model was trained on the basis of reported dose-response relationships of 60 data sets (n =

SUBMITTER: Bunmahotama W 

PROVIDER: S-EPMC9325417 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature