A harmonized chemical monitoring database for support of exposure assessments.

Direct monitoring of chemical concentrations in different environmental and biological media is critical to understanding the mechanisms by which human and ecological receptors are exposed to exogenous chemicals. Monitoring data provides evidence of chemical occurrence in different media and can be used to inform exposure assessments. Monitoring data provide required information for parameterization and evaluation of predictive models based on chemical uses, fate and transport, and release or emission processes. Finally, these data are useful in supporting regulatory chemical assessment and decision-making. There are a wide variety of public monitoring data available from existing government programs, historical efforts, public data repositories, and peer-reviewed literature databases. However, these data are difficult to access and analyze in a coordinated manner. Here, data from 20 individual public monitoring data sources were extracted, curated for chemical and medium, and harmonized into a sustainable machine-readable data format for support of exposure assessments.

Plasticizer migration from children's toys, child care articles, art materials, and school supplies.

Dialkyl phthalates, including diisononyl phthalate (DINP), have been used as plasticizers in children's products made from polyvinyl chloride (PVC), such as teethers and toys. Children may be exposed to phthalates when handling or mouthing PVC products because plasticizers are not covalently bound. The Consumer Product Safety Improvement Act of 2008 prohibited certain phthalates from use in child care articles and children's toys. Thus, manufacturers have changed to other plasticizers or non-PVC plastics and there is interest in evaluating the potential health risks of alternative plasticizers. In 2008, CPSC staff purchased 63 children's products comprising 129 individual pieces (articles). Plastics identified FTIR included PVC, polypropylene, polyethylene, and acrylonitrile butadiene styrene. Plasticizers identified by in the 38 PVC articles included acetyltributyl citrate (ATBC) (20); di (2-ethylhexyl) terephthalate (DEHT) (14); 1,2-cyclohexanedicarboxylic acid diisononyl ester (DINX) (13); 2,2,4-trimethyl-1,3-pentanediol diisobutyrate (TPIB) (9); di (2 ethyhexyl) phthalate (DEHP) (1); and DINP (1). Half of the tested articles contained multiple plasticizers. CPSC measured migration rates using the Joint Research Centre method. Migration rates correlated roughly with plasticizer concentration and inversely with the molecular mass of the plasticizer. We then combined the migration rates with data on mouthing duration to estimate children's exposure to plasticizers in toys and child care articles, and estimated margins of exposure. All margins of exposure were >1,000, suggesting a low risk potential. However, the plasticizers in this study have multiple uses. Exposure from other sources and routes of exposure will be considered in future work.

Establishing a system of consumer product use categories to support rapid modeling of human exposure.

Consumer product categorizations for use in predicting human chemical exposure provide a bridge between product composition data and consumer product use pattern information. Furthermore, the categories reflect other factors relevant to developing consumer product exposure scenarios, such as microenvironment of use (e.g., indoors or outdoors), method of application/form of release (e.g., spray versus liquid), release to various media, removal processes (e.g., rinse-off or wipe-off), and route-specific exposure factors (dermal surface areas of application, fraction of release in respirable form). While challenging, developing harmonized product categories can generalize the factors described above allowing for rapid parameterization of route-specific exposure scenario algorithms for new chemical/product applications and efficient utilization of new data on product use or composition. This can be accomplished via mapping product categories to likewise categorized release and use patterns or exposure factors. Here, hierarchical product use categories (PUCs) for consumer products that provide such mappings are presented and crosswalked with other internationally harmonized product categories for consumer exposure assessment. The PUCs were defined by applying use and exposure scenario information to the products in EPA's Chemical and Products Database (CPDat). This paper demonstrates how these PUCs are being used to rapidly parameterize algorithms for scenario-specific use, fate, and exposure in a probabilistic aggregate model of human exposure to chemicals used in consumer products. The PUCs provide a generic representation of consumer products for use in exposure assessment and provide an efficient framework for flexible and rapid data reporting and consumer exposure model parameterization.

Estimation of Radiative Efficiency of Chemicals with Potentially Significant Global Warming Potential.

Halogenated chemical substances are used in a broad array of applications, and new chemical substances are continually being developed and introduced into commerce. While recent research has considerably increased our understanding of the global warming potentials (GWPs) of multiple individual chemical substances, this research inevitably lags behind the development of new chemical substances. There are currently over 200 substances known to have high GWP. Evaluation of schemes to estimate radiative efficiency (RE) based on computational chemistry are useful where no measured IR spectrum is available. This study assesses the reliability of values of RE calculated using computational chemistry techniques for 235 chemical substances against the best available values. Computed vibrational frequency data is used to estimate RE values using several Pinnock-type models, and reasonable agreement with reported values is found. Significant improvement is obtained through scaling of both vibrational frequencies and intensities. The effect of varying the computational method and basis set used to calculate the frequency data is discussed. It is found that the vibrational intensities have a strong dependence on basis set and are largely responsible for differences in computed RE values.