The proper response to a chemical spill is predicated on the availability of information regarding the spilled agent. Important engineering and environmental decisions must be made to protect human health and safety. Environmental fate and transport behavior can be predicted from fundamental physicochemical properties, but if these propertis are unknown or unavailable at the time of the incident, responders need scientific support. The January 2014 Elk River Chemical Spill highlighted the large numbers of compounds in commerce that are poorly characterized; That there are 84,000 compounds alone in the TSCA Inventory illustrates the sheer volume of data that may be needed to support efforts for prevention, mitigation, and remediation of future spills or releases. The ability to obtain needed molecular property information from experimental means in a timely manner as a spill incident develops is plagued by issues including sample collection, identification and acquisition of analytical standards, and challenges in separations and matrix effects from environmental or mixed spill agents. However, fast and accurate computational methods can fill these knowledge gaps on a timescale that can aid incident command decision making. There is a real need in the disaster response community for rigorous, on-demand, accessible and fast methods of property prediction. Leveraging contemporary computational power and quantum chemical techniques, we are developing models that can be used to predict physicochemical properties to help inform emergency response in future chemical disasters. Themes developing in our research include the importance of considering isomeric diversity, conformational flexibility, and the role of solvation to obtain accurate property estimates. We will detail our lessons learned as a part of the "second reponse" to the Elk River Chemical Spill as a case study, and generalize reccomendations for similiar efforts going forward.

Prediction of contaminant toxicity, fate, and transport properties to support disaster response: Looking beyond the 2014 Elk River, West Virginia chemical spill

251st National Meeting (2016)

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