GCSKOW model

In the GCSKOW model, the molecular structure parameters, l and qi, and the free energy parameter, AG,yw - are determined using... 

Prediction of the A I CI DnT Type of Solutes from the GCS Model Using Eq. (15) and the GCSKOW Model... 

As an example of how this may be used, we return to the group contribution model for the octanol-water partition coefficient discussed above. As already shown, this model was quite good for monofunctional (i.e., only one nonalkyl group) solutes when applied to multiple functional solutes, the large deviations shown in Fig. 4a were found. The failure of the GCSKOW model is the result of strong proximity effects in multifunctional compounds. 

Fig. 4. Prediction from the GCSKOW model (a) using the simple group contribution method (b) using the multipole correction method. In these figures, the filled circles are monofunctional solutes and the open diamonds are multifunctional solutes.

Figure 4b shows the predictions from the GCSKOW model with multipole corrections for a total of 450 compounds, including 246 multifunctional molecules. Compared with Fig. 4a, it is seen that the quantum mechanically based multipole correction method substantially reduces the error in prediction for multifunctional compounds. The effectiveness of such corrections can be seen by comparing some example predictions using both methods presented in Table VI. With multipole corrections, not only are the... 

Examples of Predictions from the GCSKOW Model with and without Multipole Corrections... 

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