PAULYAcute Fish Toxicity log LC50
kNNK-Nearest Neighbors Approach
k-Nearest Neighbors model to predict the acute toxicity log LC50 for Fish
k-nearest-neighbors model based on the Jaccard metric in the space of atom-centered fragment (ACF) counts. Note that the unit of LC50 is [mol/L] (given as log value).
Dataset of Schüürmann et al. - contains 691 chemicals
621 datapoints
A leave-one-out cross-validation was performed to evaluate the developed model.