QSAR modeling of aquatic toxicity of aromatic aldehydes using artificial neural network (ANN) and multiple linear regression (MLR)

摘要

In the present work, quantitative structure-activity relationship analysis (QSAR) to predict the toxic potency of 77 aromatic aldehydes to ciliate Tetrahymena pyriformis has been investigated by means of multiple linear regression (MLR) and artificial neural network (ANN). The relationships between structure and toxicity were examined quantitatively using octanol/water partition coefficient (log Kow) encoding hydrophobic and molecular connectivity index depicting topological structural features of aldehydes. The data set was split into train and test set and these sets were used to derive statistically robust and predictive (both internally and externally) models. The study demonstrates that both MLR and ANN models have good predictive power but ANN model shows a better statistical parameter in comparison with MLR model.