Structure-activity relationships to estimate the effective Henry's law constants of organics of atmospheric interest - INSU - Institut national des sciences de l'Univers Accéder directement au contenu
Article Dans Une Revue Atmospheric Chemistry and Physics Année : 2010

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

Résumé

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.
Fichier principal
Vignette du fichier
acp-10-7643-2010.pdf (1.06 Mo) Télécharger le fichier
Origine : Publication financée par une institution

Dates et versions

insu-03325694 , version 1 (25-08-2021)

Licence

Paternité

Identifiants

Citer

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, 2010, 10 (16), pp.7643-7654. ⟨10.5194/acp-10-7643-2010⟩. ⟨insu-03325694⟩
29 Consultations
27 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More