Versatile in silico modelling of microplastics adsorption capacity in aqueous environment based on molecular...

To comprehensively evaluate the hazards of microplastics and their coexisting organic pollutants, the sorption capacity of microplastics is a major issue that is quantified through the microplastic-aqueous sorption coefficient (K_d). Almost all quantitative structure-property relationship (QSPR) models that describe K_d apply only to narrow, relatively homogeneous groups of reactants. Herein, non-hybrid QSPR-based models were developed to predict PE-water (K_PE-w), PE-seawater (K_PE-sw), PVC-water (K_PVC-w) and PP-seawater (K_PP-sw) sorption coefficients at different temperatures, with eight machine learning algorithms. Moreover, novel hybrid intelligent models for predicting K_d more accurately were innovatively developed by applying GA, PSO and AdaBoost algorithms to optimize MLP and ELM models. The results indicated that all three optimization algorithms could improve the robustness and predictability of the standalone MLP and ELM models. In all models trained with K_PE-w, K_PE-sw, K_PVC-w and K_PP-sw data sets, GBDT-1 and XGBoost-1 models, MLP-GA-2 and MLP-PSO-2 models, MLR-3 and MLR-4 models performed better in terms of goodness of fit (R_adj²: 0.907-0.999), robustness (Q_BOOT²: 0.900-0.937) and predictability (R_ext²: 0.889-0.970), respectively. Analyzing the descriptors revealed that temperature, lipophilicity, ionization potential and molecular size were correlated closely with the adsorption capacity of microplastics to organic pollutants. The proposed QSPR models may assist in initial environmental exposure assessments without imposing heavy costs in the early experimental phase.