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TRANSFORMATION OF DEVELOPMENTAL NEUROTOXICITY DATA INTO STRUCTURE-SEARCHABLE TOXML DATABASE IN SUPPORT OF STRUCTURE-ACTIVITY RELATIONSHIP (SAR) WORKFLOW.
ACUFF, K. D., H. W. BROENING, K. M. CROFTON, A. S. FIX, E. JULIEN, E. J. MATTEWS, J. F. NASH, A. M. RICHARD, S. A. TOZER, AND C. YANG. TRANSFORMATION OF DEVELOPMENTAL NEUROTOXICITY DATA INTO STRUCTURE-SEARCHABLE TOXML DATABASE IN SUPPORT OF STRUCTURE-ACTIVITY RELATIONSHIP (SAR) WORKFLOW. Presented at Society of Toxicology, Seattle, WA, March 16 - 20, 2008.
As a pilot study, a small number of publications were entered in the ToxML Editor and have been reviewed by the group. The resulting ToxML data model and controlled vocabulary to represent pilot studies are presented.
Early hazard identification of new chemicals is often difficult due to lack of data on the novel material for toxicity endpoints, including neurotoxicity. At present, there are no structure searchable neurotoxicity databases. A working group was formed to construct a database to increase understanding of the relationship between structure and neurotoxic activity. Such a database would be helpful to the neurotoxicity community across sectors of industry, government and academia. The goals of the database are: 1) Derive knowledge of neurotoxicity by enabling the data mining of the biological and chemical information; 2) Provide a foundation for making chemical inferences and facilitate assessment of the safety of materials; 3) Develop a knowledge base to validate and support development of in vitro and in silico methods. The ToxML data model was adopted for the foundation of this database. The database is modeled in such a way that powerful query strategies will allow scientists to translate vast amounts of data into biological knowledge. Outcomes will include development of potent neurotoxicity rules or alerts. Concentrating on the developmental side of neurotoxicity (DNT) initially, a set of database fields and controlled vocabulary terms for neurotoxicity are proposed. The developmental fields and vocabulary are based on the ILSI RF developmental toxicity prototype database: http://rsi.ilsi.org/Projects/devtoxsar.htm. In the ToxML database, a compound is represented by many studies, a study by many tests, and a test by many groups of dosage regimen and time line. Maternal and offspring effects are aggregated for each dose groups. Offspring toxicity includes cage side observations, functional battery tests, and neuro-histopathology. As a pilot study, a small number of publications were entered in the ToxML Editor and have been reviewed by the group. The resulting ToxML data model and controlled vocabulary to represent pilot studies are presented. The pilot DNT database is freely available within the ToxML Editor; http://www.leadscope.com/toxml_editor. New data can be added or edited using the editing tool. The pilot database with a well-designed database model provides a powerful basis to begin to develop relationships between chemistry and biology, which in turn helps better predict neurotoxic potential of chemicals.