Predicting the Occurrence of Substituted and Unsubstituted, Polycyclic Aromatic Compounds in Coking Wastewater Treatment Plant Effluent using Machine Learning Regression

Organic contaminants such as polycyclic aromatic compounds (PACs) occurring in industrial effluents can not only persist in wastewater but transform into more toxic and mobile, substituted heterocyclic products during treatment. Thus, predicting the occurrence of PACs and their heterocyclic derivatives (HPACs) in coking wastewater is of utmost importance to reduce the environmental risks in water bodies that receive industrial effluents. Although HPACs can be monitored through sampling and analysis, the characterisation techniques used in their analyses are costly and time-consuming. In this study, we propose 3 distinct kernel-based machine learning (ML) models for predicting PACs including substituted HPACs and alkylated PACs occurring in coking wastewater. By using routinely measured wastewater quality data as input for our models, we predicted the occurrence of 14 HPACs in the final effluent of a coking wastewater treatment plant. Support Vector Machine based regression model (SVR) used for HPAC prediction showed the highest R2 of 0.83. Performance assessment of SVR model showed a mean absolute logarithmic error (MALE) of 0.46 and root mean square error (RMSE) of 0.073 ng/L. Comparatively, K-Nearest Neighbor and Random Forest models showed lower R2 of 0.75 and 0.76 respectively for HPAC prediction. Feature analysis attributed the superior predictability of SVR model likely to its higher weightage (81%) towards dissolved organic carbon and total ammonia as input variables. Both these variables could capture the underlying secondary PAC transformations likely occurring in the treatment plant. Partial dependence plots predicted that ammonia levels higher than 120 mg/L and DOC levels of 50–60 mg/L were likely linked to higher HPACs occurring in the final effluent. This work highlights the capability of kernel-based ML models in capturing nonlinear wastewater chemistry and offers a tool for monitoring trace organic contaminants released in coking effluents. © 2024