Machine learning models for predicting the rejection of organic pollutants by forward osmosis and reverse osmosis membranes and unveiling the rejection mechanisms

While forward osmosis (FO) and reverse osmosis (RO) processes have been proven effective in rejecting organic pollutants, the rejection rate is highly dependent on compound and membrane characteristics, as well as operating conditions. This study aims to establish machine learning (ML) models for predicting the rejection of organic pollutants by FO and RO and providing insights into the underlying rejection mechanisms. Among the 14 ML models established, the random forest model (R-2 = 0.85) and extreme gradient boosting model (R-2 = 0.92) emerged as the best-performing models for FO and RO, respectively. Shapley additive explanations (SHAP) analysis identified the length of the compound, water flux, and hydrophobicity as the top three variables contributing to the FO model. For RO, in addition to the length of the compound and operating pressure, advanced variables including four molecular descriptors (e.g., ATSC2m and Balaban J) and three fingerprints (e. g., C=C double bond and carbonyl group) significantly contributed to the prediction. Besides, the associations between these highly ranked variables and their SHAP values shed light on the rejection mechanisms, such as size exclusion, adsorption, hydrophobic interaction, and electrostatic interaction, and illustrate the role of the operating parameters, such as the FO permeate water flux and RO operating pressure, in the rejection process. These findings provide interpretable predictive models for the removal of organic pollutants and advance the mechanistic understanding of the rejection mechanisms in the FO and RO processes.