Investigating the partitioning of anionic carboxylic acids through data analysis and experimental procedures

Abstract

Polyfluoroalkyl Substances, known as PFAS, are a class of manufactured surfactants. Since the toxicity of the anionic forms of these compounds are difficult to study, carboxylic acids can be used as surrogate compounds. A method is proposed to modify the target lipid model (TLM) for anionic carboxylic acids. The TLM is a widely used model to predict the aquatic toxicity for neutral organic compounds. The applicability of this model is evaluated using toxicity data from Dawson’s paper “Developmental Toxicity of Carboxylic Acids to Xenopus Embryos: A Quantitative Structure-Activity Relationship and Computer-Automated Structure Evaluation” and partitioning experiments. The toxicity of anionic carboxylic acids are also explored using the pp-LFER model developed by Abraham and Acree in their paper “Equations for the Transfer of Neutral Molecules and Ionic Species from Water to Organic phases” This model is also evaluated using the results from partitioning experiments. ☐ The TLM model performed very well for this data set. Chapter 2 of this thesis is being prepared for publication.