Machine learning-assisted evaluation of potential biochars for pharmaceutical removal from water

A popular approach to select optimal adsorbents is to perform parallel experiments on adsorbents based on an initially decided goal such as specified product purity, efficiency, or binding capacity. To screen optimal adsorbents, we focused on the max adsorption capacity of the candidates at equilibrium in this work because the adsorption capacity of each adsorbent is strongly dependent on certain conditions. A data-driven machine learning tool for predicting the max adsorption capacity (Q_m) of 19 pharmaceutical compounds on 88 biochars was developed. The range of values of Q_m (mean 48.29 mg/g) was remarkably large, with a high number of outliers and large variability. Modified biochars enhanced the Q_m and surface area values compared with the original biochar, with a statistically significant difference (Chi-square value = 7.21-18.25, P < 0.005). K- nearest neighbors (KNN) was found to be the most optimal algorithm with a root mean square error (RMSE) of 23.48 followed by random forest and Cubist with RMSE of 26.91 and 29.56, respectively, whereas linear regression and regularization were the worst algorithms. KNN model achieved R² of 0.92 and RMSE of 16.62 for the testing data. A web app was developed to facilitate the use of the KNN model, providing a reliable solution for saving time and money in unnecessary lab-scale adsorption experiments while selecting appropriate biochars for pharmaceutical adsorption.