Atmos. Chem. Phys. Discuss., 10, 4617-4647, 2010
www.atmos-chem-phys-discuss.net/10/4617/2010/
doi:10.5194/acpd-10-4617-2010
© Author(s) 2010. This work is distributed
under the Creative Commons Attribution 3.0 License.
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This discussion paper has been under review for the journal Atmospheric Chemistry and Physics (ACP). Please refer to the corresponding final paper in ACP.
Structure-activity relationships to estimate the effective Henry's law coefficients of organics of atmospheric interest
T. Raventos-Duran1, M. Camredon1,*, R. Valorso1, and B. Aumont1
1LISA, UMR CNRS/INSU 7583, Universités Paris 7 et Paris 12, 94010 Créteil Cedex, France
*now at: School of Geography, Earth & Environmental Science, University of Birmingham, Birmingham, B15 2TT, UK

Abstract. The Henry's law coefficient is a key property needed to address the multiphase behaviour of organics in the atmosphere. Methods that can reliably predict the values for the vast number of organic compounds of atmospheric interest are therefore required. The effective Henry's law coefficient H* in air-water systems at 298 K was compiled from literature for 488 organic compounds bearing functional groups of atmospheric relevance. This data set was used to assess the reliability of the HENRYWIN bond contribution method and the SPARC approach for the determination of H*. Moreover, this data set was used to develop GROMHE, a new Structure Activity Relationship (SAR) based on a group contribution approach. These methods estimate logH* with a Root Mean Square Error (RMSE) of 0.38, 0.61, and 0.73 log unit for GROMHE, SPARC and HENRYWIN respectively. The results show that for all these methods the reliability of the estimates decreases with increasing solubility. The main differences among these methods lie in H* prediction for compounds with H* greater than 103 M atm−1. For these compounds, the predicted values of logH* using GROMHE are more accurate (RMSE=0.53) than the estimates from SPARC or HENRYWIN (RMSE=0.98 and 1.12).

Citation: Raventos-Duran, T., Camredon, M., Valorso, R., and Aumont, B.: Structure-activity relationships to estimate the effective Henry's law coefficients of organics of atmospheric interest, Atmos. Chem. Phys. Discuss., 10, 4617-4647, doi:10.5194/acpd-10-4617-2010, 2010.
 
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