Development of predictive models for silicone rubber-water partition coefficients of hydrophobic organic contaminants

摘要: The silicone rubber passive sampling technique is extensively applied to monitor the aqueous freely dissolved concentration of hydrophobic organic compounds (HOCs). rubber-water partition coefficient (Ksrw) an important parameter accurately measure concentrations chemicals using devices. In this study, two theoretical linear solvation energy relationship (TLSER) models and a quantitative structure-property (QSPR) model were developed for predicting Ksrw HOCs. 119 studied here included 31 personal care products, such as musks, UV-filters, organophosphate flame retardants, well "conventional" pollutants, polycyclic aromatic hydrocarbons polychlorinated biphenyls. statistical parameters indicated that final QSPR with seven descriptors all had satisfactory goodness-of-fit (Radj2 = 0.898), robustness (QLOO2 0.881) predictive ability (Qext-F1,2,32 0.897-0.926). comparison, results one TLSER four 113 0.826, QLOO2 0.790, Qext-F1,2,32 0.805-0.837) another descriptor 5 0.747, 0.647) also acceptable. applicability domains obtained covered containing hydroxyl, imino groups, carbonyl ether bonds, halogen atoms, sulfur phosphorus nitro cyano groups. addition, structural features governing behavior between water explored through interpretation appropriate mechanisms.