Service interruption on Monday 11 July from 12:30 to 13:00: all the sites of the CCSD (HAL, Epiciences, SciencesConf, AureHAL) will be inaccessible (network hardware connection).
Skip to Main content Skip to Navigation
Journal articles

Structure-activity relationships to estimate the effective Henry's law constants of organics of atmospheric interest

Abstract : Abstract. The Henry's law constant 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 constant 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 units 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.
Document type :
Journal articles
Complete list of metadata

https://hal-insu.archives-ouvertes.fr/insu-03325694
Contributor : Nathalie POTHIER Connect in order to contact the contributor
Submitted on : Wednesday, August 25, 2021 - 11:00:10 AM
Last modification on : Thursday, April 7, 2022 - 1:58:20 PM
Long-term archiving on: : Friday, November 26, 2021 - 7:47:13 PM

File

acp-10-7643-2010.pdf
Publication funded by an institution

Licence


Distributed under a Creative Commons Attribution 4.0 International License

Identifiers

Collections

Citation

T. Raventos-Duran, M. Camredon, R. Valorso, C. Mouchel-Vallon, B. Aumont. Structure-activity relationships to estimate the effective Henry's law constants of organics of atmospheric interest. Atmospheric Chemistry and Physics, European Geosciences Union, 2010, 10 (16), pp.7643-7654. ⟨10.5194/acp-10-7643-2010⟩. ⟨insu-03325694⟩

Share

Metrics

Record views

20

Files downloads

16