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S. Chakravarti. MultiCASE Inc., Mayfield Heights, OH.
M. Girireddy MultiCASE Inc., Mayfield Heights, OH.
From Theory to Practice: Use of Computational Methods for Nitrosamine Assessments: S. Chakravarti. MultiCASE Inc., Mayfield Heights, OH.
Poster 159
Exploring Toxic Structural Features and Properties of Extractables and Leachables: S. Chakravarti. MultiCASE Inc., Beachwood, OH.
Extractables and leachables (E&Ls) are compounds that migrate from contact materials to products under exaggerated or normal conditions. E&Ls pose safety risks to human, animal health and environment via drugs, medical devices, food and various products. We are reporting here a system of state-of-the-art QSAR models, databases and toxicity alerts to aid in the safety assessment of more than 400 E&Ls from the Extractables and Leachables Safety Information Exchange (ELSIE) database. The models and databases provide predictions and experimental data, respectively. The system covers 14 physicochemical, ADME, environmental and toxicity endpoints, e.g., LogP, water solubility, biodegradability, aquatic toxicity, endocrine effects, skin sensitization, acute toxicity, mutagenicity, carcinogenicity, hepatotoxicity etc. Importantly, a large set of knowledge-based and statistically mined structural alerts enable confident expert evaluation and analysis of the reasoning behind any potential toxic property. We can answer useful queries using this system, e.g., how many E&Ls have positive Ames data? (ans: 34), how many E&Ls have functional groups helpful in biodegradation? (ans: 233), how many of those have experimental data? (ans: 102), how many E&Ls have functional groups that may cause skin sensitization? (ans: 59). This system can help us to build a layered in silico risk assessment workflow for the E&Ls.