| Title: | Evaluation of a predictive model for air/surface adsorption equilibrium constants and enthalpies |
| Author(s): | Arp HP; Goss KU; Schwarzenbach RP; |
| Address: | "Department of Environmental Sciences, Swiss Federal Institute of Technology (ETH), Universitatsstrasse 16, 8092 Zurich, Switzerland. hans.arp@eawag.ch" |
| ISSN/ISBN: | 0730-7268 (Print) 0730-7268 (Linking) |
| Abstract: | "A model used to predict equilibrium adsorption to surfaces using a poly-parameter linear free-energy relationship as well as an empirical model used to predict enthalpies of adsorption of volatile compounds were evaluated with new experimental data to cover semivolatile compounds and a larger variability of compound classes. Equilibrium adsorption constants on a quartz surface ranging over seven orders of magnitude were measured for 142 compounds, and enthalpies of adsorption on a quartz surface from -33.7 to -99.8 kJ/mol were measured for 76 compounds. Agreement between experimental and predicted data was within a factor of two (82.1%) or three (100.0%) for the equilibrium adsorption constants and within 20% for the enthalpy of adsorption values. Thus, the scatter in the validation data sets reported here were practically the same as that for the calibration data sets used to derive the models. The few outliers that we identified in the prediction of equilibrium adsorption constants likely are caused by either shortcomings of the reported sorbate parameters or the occurrence of chemical speciation in the water layer on the surface of the quartz" |
| Keywords: | "Adsorption Air Calibration Forecasting *Models, Chemical Organic Chemicals/chemistry Quartz/*chemistry Reproducibility of Results Volatilization;" |
| Notes: | "MedlineArp, Hans Peter H Goss, Kai-Uwe Schwarzenbach, Rene P eng 2006/02/24 Environ Toxicol Chem. 2006 Jan; 25(1):45-51. doi: 10.1897/05-291r.1" |
