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Experimental Determination of Air/Water Partition Coefficients for 21 Per- and Polyfluoroalkyl Substances Reveals Variable Performance of Property Prediction Models
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Experimental PFAS air-water partition coefficients for 21 compounds; quantum chemistry model (COSMOtherm) far outperforms empirical predictive models.
Per- and polyfluoroalkyl substances (PFAS) are a group of chemicals of high environmental concern. However, reliable data for the air/water partition coefficients (Kaw), which are required for fate, exposure, and risk analysis, are available for only a few PFAS. In this study, Kaw values at 25 °C were determined for 21 neutral PFAS by using the hexadecane/air/water thermodynamic cycle. Hexadecane/water partition coefficients (KHxd/w) were measured with batch partition, shared-headspace, and/or modified variable phase ratio headspace methods and were divided by hexadecane/air partition coefficients (KHxd/air) to obtain Kaw values over 7 orders of magnitude (10-4.9 to 102.3). Comparison to predicted Kaw values by four models showed that the quantum chemically based COSMOtherm model stood out for accuracy with a root-mean-squared error (RMSE) of 0.42 log units, as compared to HenryWin, OPERA, and the linear solvation energy relationship with predicted descriptors (RMSE, 1.28-2.23). The results indicate the advantage of a theoretical model over empirical models for a data-poor class like PFAS and the importance of experimentally filling data gaps in the chemical domain of environmental interest. Kaw values for 222 neutral (or neutral species of) PFAS were predicted using COSMOtherm as current best estimates for practical and regulatory use.
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