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Application of Mass Balance Models and the Chemical Activity Concept To Facilitate the Use of in Vitro Toxicity Data for Risk Assessment

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† Department of Physical and Environmental Sciences, University of Toronto Scarborough, 1265 Military Trail, Toronto, Ontario M1C 1A4, Canada
§ ARC Arnot Research and Consulting, Inc., 36 Sproat Avenue, Toronto, Ontario M4M 1W4, Canada
*E-mail: [email protected]. Phone: +1 416 287 7277. Fax: +1 416 287 7279.
Cite this: Environ. Sci. Technol. 2014, 48, 16, 9770–9779
Publication Date (Web):July 11, 2014
https://doi.org/10.1021/es501955g
Copyright © 2014 American Chemical Society
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Abstract

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Practical, financial, and ethical considerations related to conducting extensive animal testing have resulted in various initiatives to promote and expand the use of in vitro testing data for chemical evaluations. Nominal concentrations in the aqueous phase corresponding to an effect (or biological activity) are commonly reported and used to characterize toxicity (or biological response). However, the true concentration in the aqueous phase can be substantially different from the nominal. To support in vitro test design and aid the interpretation of in vitro toxicity data, we developed a mass balance model that can be parametrized and applied to represent typical in vitro test systems. The model calculates the mass distribution, freely dissolved concentrations, and cell/tissue concentrations corresponding to the initial nominal concentration and experimental conditions specified by the user. Chemical activity, a metric which can be used to assess the potential for baseline toxicity to occur, is also calculated. The model is first applied to a set of hypothetical chemicals to illustrate the degree to which test conditions (e.g., presence or absence of serum) influence the distribution of the chemical in the test system. The model is then applied to set of 1194 real substances (predominantly from the ToxCast chemical database) to calculate the potential range of concentrations and chemical activities under assumed test conditions. The model demonstrates how both concentrations and chemical activities can vary by orders of magnitude for the same nominal concentration.

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Additional details on the modeling approach, property values, model inputs, and empirical data. A version of the model is also included. This material is available free of charge via the Internet at http://pubs.acs.org.

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