Modeling the toxicity of ionic liquids based on deep learning method.

•Sigma profile and molecular fingerprint were used for molecule representation.•Hyperparameters were optimized by Bayesian optimization and local search algorithm.•Boxplots were used to investigate the model performance in different families of ILs.•The main factors affecting ILs toxicity were qualitatively analyzed.•The deep convolutional neural network can accurately predict the toxicity of ILs.