Study on Quantitative Structure Property Relationship by Gray Model

One of the challenges in quantitative structure-property relationship (QSPR) investigations is to predict the properties of a substance when the structure is known. P_oct,partition coefficient between octanol and water, is of great importance in quantitative structure-activity relationship (QSAR) studies. The logarithm of the capacity factor (logk') obtained from RPLC has been used as an alternative method of the conventional shaking-flask method for predicting the logarithm of P_oct (logP). This approach has received much attention, but some problems have been reported. In this study, a type of new gray model has been used to model and predict logP as function of different structure parameters.