Designing Hybrid Deep Learning Models for Predicting the Fate and Transport of Organic Contaminants

Predicting the transpiration stream concentration factor (TSCF) and other concentration factors is essential in understanding the plant uptake of organic contaminants. Traditional mechanistic and numerical modeling methods often fail to reliably predict the TSCF. This study developed a hybrid deep model to predict TSCF by integrating convolutional neural networks (CNNs) and long short-term memory (LSTM) networks. This hybrid CNN–LSTM model used eight physicochemical properties of organic contaminants to predict TSCF. The training procedure for this hybrid model was successful. The results indicated the training and test losses for predicting TSCF were both in the same order and close to zero. This study showed that the hybrid CNN–LSTM model can outperform mechanistic models and have higher performances compared to classical machine learning models. Feature importance analysis using extreme gradient boosting highlighted the role and importance of lipophilicity in predicting uptake and translocation of organic contaminants.