Novel QSAR Models for Predicting Toxicity of Chemicals to Aquatic Organisms and Identifying the Mode of Action

The utilized modelling approach was validated by applying the same principles to develop a predictive model for IGC50 (50% inhibitory growth concentration) to protozoan Tetrahymena pyriformis. This model was submitted as an entry for environmental toxicity prediction challenge hosted by CADASTER project. The model derived using known IGC50 values for 644 compounds was identified among the winners achieving RMSE under 0.8 log units for blind validation set of 120 chemicals. It is also demonstrated that the chemicals Mode of Action (MOA) can be determined using a simple set of structural fragments associated with certain MOA classes.