Determination of Abraham Model Correlations for Solute Transfer into Propyl Acetate Based on Experimental Activity Coefficient and Solubility Data

Abstract

Experimental infinite dilution activity coefficients, gas-to-liquid partition coefficients, and molar solubility data have been measured for numerous organic solutes dissolved in propyl acetate. Results of our experimental measurements, combined with published solubility data retrieved from the published literature, have been used to derive Abraham model correlations for describing solute transfer into propyl acetate. The derived Abraham model correlations describe the experimental data to within 0.11 log10 units. Calculation of Abraham model solute descriptors for boscalid was illustrated using our derived solute transfer correlations into propyl acetate. Predictions using the calculated solute descriptors indicate that boscalid would show significant partitioning into the skin and fat tissues in the body, and would exhibit considerable baseline toxicity towards the eight aquatic organisms (five fish species and three water flea species).