Structure-AWPC Correlation

Nirmalakhandan and Speece [13] developed a model for estimation of K-dvJ based on MCIs and a polarity term, J . This model is similar to the one used for estimating the water solubility (compare with eqs. 11.5.4 and 11.5.5). The model for estimating Kivl 

Aldehydes can become hydrated in water [i.e., establish an equilibrium between the hydrated (gem-diol form) and the unhydrated form]. Therefore, hydration should be considered in evaluating AWPCs. Betterton and Hoffmann [14] have investigated the correlation of AWPCs with Taft s parameter for substituted aldehydes. 

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Method of Meylan and Howard Meylan and Howard [9] expanded the bond contribution method of Hine and Mookerjee. Based on 345 compounds they derived bond contributions for 59 different bond types. Their method has been validated with an independent set of 74 structurally diverse compounds, obtaining a correlation coefficient of 0.96. Their method also needs correction factors for several structural-substructural features. This method has been implemented into a Henry s law constant program performing AWPC (25°C) estimations from SMILES input [15]. 

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