Ecotoxicological modelling of EDCs to Danio rerio via machine learning approach and toxicity study

All the supplementary data has been uploaded which is completely related to our research article. The data suggests about the information of collected data set, descriptor calculation and selection of descriptors for further QSAR model development. The model validation graphical representation is explained as a applicability domain analysis and Golbarikh and Tropsha's parameters. Based on the developed model the unknown compounds' toxicity was predicted. The high toxicity showing compounds were confirmed by molecular docking and dynamic simulation study. Finally, experimental zebrafish toxicity experiment was carried out to validate the developed QSAR model.