FELS-predictor_v1.0

This workflow facilitates the prediction of chronic fish toxicity caused by chemical substances. Predictions are based on the molecular structure, molecular properties, and acute toxicity towards daphnids (EC50) in a QSAAR approach (Quantitative Structure-Activity-Activity Relationship). The predicted endpoint is the fish early life stage (FELS) toxicity in terms of a predicted no observed effect concentration (NOEC) in mg/L.

The workflow performs standardization of the molecular structures, pre-processing of descriptor values, and applies the prediction model.

Required input: molecular structures as SMILES codes, experimental daphnid acute EC50 values, and calculated molecular descriptors (COSMO-RS Hacc, Polarisability Anisotropy, ALOGP, DLS_03, HATS1p).
More details are provided in the original article, which is publicly available at https://doi.org/10.1080/1062936X.2021.1874514

Please cite the following reference:
S. Schmidt, M. Schindler, D. Faber & J. Hager (2021) Fish early life stage toxicity prediction from acute daphnid toxicity and quantum chemistry, SAR and QSAR in Environmental Research, 32:2, 151-174, DOI: 10.1080/1062936X.2021.1874514

Please note that there are supplementary files for this workflow contained in the workflow group (parent directory).

External resources

• Link to original research article