PFAS and the Environment
* Image by Mila Horsley
If you’ve followed my newsletter for a while, you may recall that my interest in PFAS (Per- and Polyfluoroalkyl Substances) started during my time as a Chemical Information Manager and Chemical Informaticist in the pharmaceutical industry (a genuine shout-out to the USP Impurities Team for an incredible experience). Two of the most well-known PFAS compounds are perfluorooctane sulfonate (PFOS) and perfluorooctanoic acid (PFOA), and at the time I worked at USP, one of my favorite projects involved developing a computational/QSAR method to detect fluorinated substances within our chemical database, GSRS. Because much of human PFAS exposure occurs through environmental pathways, that work laid the foundation for what would become my deeper interest in Environmental Engineering and Environmental Toxicology.
Today, PFAS are rarely out of the headlines, and for good reason. The growing body of research documenting their dangers to human health has made them impossible to ignore. From contamination in nearly 40% of non-organic California-grown produce to concerning levels found in municipal water supplies, the urgency to reduce public exposure has never been greater. Unfortunately, the governmental response remains inconsistent, recent EPA delays on PFAS regulatory decisions underscore just how far policy still lags behind the science.
While I have a range of cheminformatics resources available, KNIME remains one of my favs. I’ll admit it’s been about a year and a half since I’ve used it regularly, but with courses in air pollution and toxicology coming up over the next school year, I’m planning to use this summer to get reacquainted. KNIME integrates seamlessly with both RDKit, a Python-based cheminformatics toolkit, and ChemmineR, its R-based counterpart, which seems to hold up just as well as RDKit. Beyond cheminformatics, KNIME is also a powerful platform for data science and analytics more broadly, and it also offers AI integration. For those unfamiliar with KNIME, the screenshot below gives a glimpse of one of my older cheminformatics workflows.
