Adsorption Interference Mechanism for Endocrine Disrupting Compounds in Sediment–Water System by Quantitative Structure–Property Relationship Models

Abstract

The thermodynamics of endocrine disruption compounds (EDCs) were studied. A quantitative structure–property relationship (QSPR) model was used to estimate the contributions of the physicochemical properties (PPs) of EDCs for maximum adsorption capacity. The variables in QSPR were selected from multiple PPs through a Pearson correlation and principle component analysis. The result suggested EDCs had a strong mobility in sediments. Connolly solvent excluded volume (CSEV), polarizability, cluster count, sum of degrees, and total connectivity were identified as variables for QSPR. In single adsorption, estrone (E1), estradiol (E2), ethinylestradiol (EE2), estriol (E3), and bisphenol A (BPA) were dominated by cluster count (59.87%) and sum of degrees (−38.59%), with more roles attributed to adsorption by polarizability (70.52%) and the interaction of CSEV and polarizability (18.16%). In interference adsorption, E1, EE2, E3, and BPA was dominated by cluster count (−82.79 to 55.13%), the attribution to adsorption by the interactions from polarizability and sum of degrees (−52.06 to 66.51%) was significant for E1, EE2, E3, and BPA, with more contribution indicated for the polarizability (49.02%), sum of degree (−43.14%), and CSEV (−82.11%) to E2. The established QSPR model was helpful to explain the adsorption mechanism of multiple EDCs and organic compounds, such as pesticides and polycyclic aromatic hydrocarbons, during the adsorption progress.