The utilization of the Abraham solvation parameter model to predict aqueous solubility, and subsequent biological responses, allows for an accurate and methodical way of analyzing absorption, distribution, and toxicological properties of very relevant pharmacological compounds like Hippuric Acid. Prior to experimental analysis of the compound of interest, there were unique concerns regarding possible dimerization and the presence of zwitterionic properties. These considerations were eliminated by removing organic solvents with increased dimerization potential and confirming the lack of zwitterionic affinities from published literature. Encompassing all data on Hippuric Acid collected through experimentation as well as from published literature, there were 42 mathematical equations used in deriving the six solute descriptors (E, S, A, B, V, and L) through the Abraham model. The results shown have an overall standard error of SE = 0.101 log units indicating an accurate prediction of solubility interactions with various organic solvents. Further, most compounds previously applied to the Abraham model are solvents, but Hippuric Acid is unique in that it is a solute, and the first carboxylic acid containing an amide group to be added to the databases. By adding compounds from a wide variety of functional groups, more data can be extracted and used to develop automated machine learning models to predict the solubility of unknown compounds. Determining experimental-based equation coefficients for other molecules, both solutes and solvents inclusive, will provide more data to base predictions of solubility capability of unknown compounds and create avenues for integration of advanced technology and the Abraham Model.

Determination of Abraham model solute descriptors for hippuric acid from measured molar solubilities in several organic mono-solvents of varying polarity and hydrogen-bonding ability

Fall 2022 abstracts, posters, and presentations will launch in mid-September.

ACS Fall 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.