Exploring automated tracking of chemicals through their conditions of use to support life cycle chemical assessment

Abstract

Modeling the fate of chemicals across their life cycle when considering all potential uses can be challenging because of the data gaps arising from issues like confidential business information (data accessibility) and complex processing schemes (involvement in formulations, reactions, and separations) across multiple industries, products, and applications. Thus, assessing chemicals for safety and/or sustainability requires developing an extensive knowledge of chemical releases along the various conditions of use (CoU) to identify potential impacts on human health and the environment. The first step in this process is mapping the flow of a chemical throughout its various downstream uses, which can be time-intensive. Here, a chemical mapping methodology is developed to qualitatively assess the allocation of a chemical of interest from its manufacture through its CoU in consumer, commercial, and industrial products. The chemical flow mapping combines knowledge from searches of publicly available data sources based on the chemical's Chemical Abstracts Service number to determine viable chemical flow paths. Examples of data sources when applying this approach to chemicals in the United States include the Chemical Data Reporting database, the Toxics Release Inventory, the North American Industry Classification System, and the Chemical and Products Database. The methodology is demonstrated using case studies of methylene chloride and triphenyl phosphate. The value of this approach is its ability to be automated and enable rapid determination of the life cycle chemical flow for expedited chemical assessment.