Because comprehensive property data about the spilled compounds implicated in the 2014 Elk River chemical spill was not available, the 300,000 West Virginians whose drinking water was contaminated remained without access to safe water for days and weeks. Detailed information about the proprietary industrial-grade coal-washing blend was not reported on the Safety Data Sheet, which is surprisingly common for relatively low-production volume compounds in non-consumer goods. Unfortunately, it does not always make good “business sense” to fully characterize chemical products if this information is not mandated through TSCA, FDA, etc. Experimental determination of properties can be time consuming and cost thousands to millions USD per compound.<br/>When property data is not available, responders must determine these properties as the disaster unfolds. Initially, responders can seek guidance by examining known properties of compounds similar to those spilled. Experimental confirmation of these properties can be hampered by timely access to specialized laboratories, environmental hazards and availability of pure standards. All the while, precious time is being lost. Without accurate properties to predict contaminant behavior, effective response to a chemical spill becomes much more challenging.<br/>This emphasizes the need for a fast and reliable method of providing accurate estimates of properties when experimental data is not available. Extant property estimation schemes can provide initial direction but have proven to lack accuracy for exotic chemical species. Our goal is to employ computational chemistry techniques to develop a prescriptive method for rapid and accurate determination of physical constants and environmental fate and toxicity predictors in case of future contamination events. As an example of accurate property estimation, our group has computed permanent dipole moments for a test set of 62 phenyl ether and cyclohexane derivative compounds, chosen for their similarity to the spilled Elk River compounds. Our calibrated computational methods can be used to supply accurate physicochemical properties on an emergency response timescale. This data can be used in high-level toxicity and environmental fate models to predict safe exposure levels. We hope the adoption of these computational methods by the disaster response community will allow for rapid and accurate predictions of contaminant behavior and allay public fear in the aftermath of future incidents.

Computational chemistry support for water resource protection: Developing rapid and accurate computational methods to predict physical properties for environmental fate and toxicity modelling

255th National Meeting (2018)

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