PFAS Project: developing solutions for the environment
PFAS studio V: Software tool with 15k PFAS molecules
The so-called "forever chemicals" (PFAS) are causing alarming levels of contamination of soil, surface water, groundwater sources, and even in the air. In fact, we are frequently exposed to these harming compounds through food, water, consumer products, breathing, etc. What's worst, several studies have correlated PFAS exposure to many diseases such as hypercholesterolemia, liver damage, obesity, ulcerative colitis, pregnancy-induced hypertension, impaired immune system, low birth weight, increased miscarriages, and cancers.
Many solutions have been proposed to handle (removal, detection, decomposition, sequestration, and other remediation techniques) these per- and poly-fluoroalkyl substances (PFAS). Many of the proposed solutions do not follow a full remediation approach; that is, they do not ultimately remove PFAS completely from the environment, but instead move them from one matrix to another. To assist in advancing R&D for complete remediation and related technologies it is imperative to develop analytical tools and comprehensive databases.
We are developing an Analytical Platform to help researchers, developers, and educators to visualize and analyze PFAS compounds as well as their interactions with chemical and biological systems.
Transformative Solutions for water remediation and others
Per a recent USGS study, at least half of the nation’s tap water is estimated to have one or more of (only) 32 types PFAS tested. These levels can even be higher because many of the more than 15,000 types of PFAS cannot be detected with current tests; Furthermore, many speculate that the actual number of PFAS could be in the millions.
Current remediation solutions are costly at large scales and involve post-processes that can cause health and environmental impacts.
At VAGUS, we're passionate about the intersection of science, technology, and education. Our team of experts is dedicated to pushing the boundaries of what's possible through innovative solutions and cutting-edge research to help remediate the environment from pollutants such as PFAS.
We are currently developing, and supporting the development of, transformative solutions that are eco-friendly and low cost. Our developmental process utilizes a cradle-to-grave analysis and relies on using molecular design, machine learning, and materials science for the optimization of processes and materials that are effective in the removal of PFAS molecules from water systems and other matrices.
Features of the tool
Distribution of PFAS based on their properties:
Starting with the PFASStructV5 database from the Environmental Protection Agency (EPA), we carried out high throughput ab initio computations to obtain fundamental properties of the provided PFAS molecules.
3D structure molecular visualizer:
Visualization of the 3D structure at one conformation is provided.
2D Structure:
For convenience, 2D structural configurations are available in the visualizer.
Properties per PFAS compound:
Upon selection of a single PFAS molecule, the following properties are available:
- Total Energy
- HOMO-LUMO Gap
- Dipole Vector and Magnitude
- Vertical Electron Affinity
- Vertical Ionization Potential
- Molecular Mass
Other properties will be added, specially based on end-user requests.
Reactions with other chemical and biological compounds (work in progress):
Solvation models have been used to determine environmental effects on the molecular properties. Further work is being conducted on modelling bio-molecule and enzyme interactions with the PFAS molecules.
End-group search tool (work in progress):
We are developing a tool that would allow the user to search for certain functional groups that could assist in the developing solutions such as electrochemical degradation or sensing, etc.