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In the atmosphere, one important class of reactions occurs in the aqueousphase in which organic compounds are known to undergo oxidation towards anumber of radicals, among which OH radicals are the most reactive oxidants.In 2008, Monod and Doussin have proposed a new structure–activityrelationship (SAR) to calculate OH-oxidation rate constants in the aqueousphase. This estimation method is based on the group-additivity principle andwas until now limited to alkanes, alcohols, acids, bases and relatedpolyfunctional compounds. In this work, the initial SAR is extended tocarbonyl compounds, including aldehydes, ketones, dicarbonyls,hydroxy carbonyls, acidic carbonyls, their conjugated bases, and the hydratedform of all these compounds. To do so, only five descriptors have been addedand none of the previously attributed descriptors were modified. Thisextension leads now to a SAR which is based on a database of 102 distinctcompounds for which 252 experimental kinetic rate constants have beengathered and reviewed. The efficiency of this updated SAR is such that58% of the rate constants could be calculated within ±20%of the experimental data and 76% within ±40% (respectively41  and 72% for the carbonyl compounds alone)

Structure–activity relationship for the estimation of OH-oxidation rate constants of carbonyl compounds in the aqueous phase