Gas chromatography (GC) retention times can be used as the solute property (SP) to help predict molecular descriptors for already existing and newly developed drug compounds. Our research used six columns with different stationary phases to help our developed equation predict more accurately. Retention times (RT) of 75 compounds were measured and the logarithm of the experimental RT, Log(RTexp) were then calculated. Using the molecular descriptors found in literature (Acree Compilation descriptors), the Abraham model was used to predict process co-efficients. For each of the columns, a correlation equation was developed to use as a training set for predicting the descriptors. Our research method has a standardized data analysis process so the molecular information for a new compound can be obtained by using GC columns that are available for most column stationary phases. All that is required is to run the new compound in the GC using the columns to get a retention time. By plugging in the retention time into the developed equation for each column and the molecular descriptors will be predicted and return information about the compound's properties.

Determination of molecular descriptors of commonly used drug compounds by GC-FID using the Abraham solvation model

247th National Meeting (2014)

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