Predictionof Environmental FateandToxicityofInsecticidesUsing Multi-Target QSAR Approach.

Abstract

Ecotoxicological risk assessments form the foundation of regulatory decisions for industrial chemicals used in various sectors. In this study, a multi-target-QSAR model established by a backpropagation neural network trained with the Levenberg-Marquardt (LM) algorithm was used to construct a statistically robust and easily interpretable Mt-QSAR model with high external predictability for the simultaneous prediction of the environmental fate in form of octanol-water partition coefficient (LogP), (BCF) and acute oral toxicity in mammals and birds (LD50rat ) and (LD50bird ) for a wide range of chemical structural classes of insecticides. Principal component analysis was performed on descriptors selected by the SW-MLR method, and the selected PCs were used for constructing the SW-MLR-PCA-ANN model. The developed well-trained model (RMSE=0.83, MPE=0.004, CCC=0.82, IIC=0.78, R2 =0.69) was statistically robust as indicated by the external validation parameters (RMSE=0.93, MPE=0.008, CCC=0.77, IIC=0.68, R2 =0.61). The AD of the developed Mt-QSAR model was also defined to identify the most reliable predictions. Finally, the missing values in the dataset for the aforementioned targets were predicted using the constructed Mt-QSAR model. The proposed approach can be used for simultaneous prediction of the environmental fate of new insecticides, especially ones that haven't been tested yet.