Toxicity Data Informatics: Supporting a New Paradigm for Toxicity Prediction

ABSTRACT Chemical toxicity data at all levels of description, from treatment-level dose response data to a high-level summarized toxicity “endpoint,” effectively circumscribe, enable, and limit predictive toxicology approaches and capabilities. Several new and evolving public data initiatives focused on the world of chemical toxicity information—as represented here by ToxML (Toxicology XML standard), DSSTox (Distributed Structure-Searchable Toxicity Database Network), and ACToR (Aggregated Computational Toxicology Resource)—are contributing to the creation of a more unified, mineable, and modelable landscape of public toxicity data. These projects address different layers in the spectrum of toxicological data representation and detail and, additionally, span diverse domains of toxicology and chemistry in relation to industry and environmental regulatory concerns. For each of the three projects, data standards are the key to enabling “read-across” in relation to toxicity data and chemical-indexed information. In turn, “read-across” capability enables flexible data mining, as well as meaningful aggregation of lower levels of toxicity information to summarized, modelable endpoints spanning sufficient areas of chemical space for building predictive models. By means of shared data standards and transparent and flexible rules for data aggregation, these and related public data initiatives are effectively spanning the divides among experimental toxicologists, computational modelers, and the world of chemically indexed, publicly available toxicity information.