Toxic industrial chemicals and toxic industrial materials (TICs/TIMs) are useful, valuable products that can pose a risk to the environment and health.  TICs/TIMs introduce risk even when stored, transported, used, and produced in appropriate ways; however, regulations and safeguards minimize this risk.  When these safeguards are compromised (e.g., a chemical spill, an industrial explosion), these materials may be introduced into the environment and to nearby populations.  In these cases, knowledge of the chemical properties of these materials is vital to predict, mitigate, and remediate the contamination and associated risks.  In particular, environmentally relevant properties (e.g., partition coefficients, solubility, vapor pressure) are needed.  While basic properties for a TIC or TIM may be well established experimentally, there are often data gaps for the environmentally relevant properties.  We developed a workflow to predict several ER properties for a focused set of TICs/TIMs.  We assess the accuracy of these predictions against available experimental data in addition to predictions via other approaches and/or software.  We aim to develop a statistically-driven approach to select the “best” predicted value in the absence of experimental data for these specialty compounds.

Toxic industrial chemicals and materials: Data availability, prediction, and assessment

Where thousands of chemistry professionals meet to share ideas and advance scientific and technical knowledge. Spring 2023 abstracts, posters, and presentations will launch at the end of March.

ACS Spring 2023

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.