QSAR Lab: New publication on “Environmental impact of PFAS"




16 April, 2024

New Publication: “Environmental impact of PFAS: Filling data gaps using theoretical quantum chemistry and QSPR modeling”

The QSAR Lab team was working on a publication addressing crucial gaps in environmental properties of per- and polyfluorinated alkyl substances (PFAS). Due to limited comprehensive testing, the availability of experimental data remains limited. To tackle this challenge, a novel approach combining physics-based methods and data-driven models was employed. The developed methodology involves simulating endpoints to complement the experimental data, thus offering a more comprehensive view.
Using the COnductor-like Screening MOdel for Realistic Solvents (COSMO-RS), the QSAR Lab team accurately predicted n-octanol/water partition coefficients (logKOW), which are crucial for understanding PFAS bioaccumulation. The developed Quantitative Structure-Property Relationship (QSPR) model exhibited remarkable accuracy and predictive power, underscoring its efficacy in addressing data gaps.
By leveraging the extensive NORMAN database, the team was able to predict the logKOW for over 4,000 compounds, to identify outliers, and to confirm the role of fluorine atoms in enhanced bioaccumulation across different OECD categories.
Furthermore, the additional physicochemical properties such as Henry’s Law, air-water partition coefficient, octanol-air coefficient, and soil adsorption coefficient, which exhibited strong correlations with existing literature data, have been calculated.
The results of the study significantly contribute to understanding ubiquitous PFAS in the environment and estimate the missing physicochemical data for these compounds.


Read the publication