A Comprehensive Approach for in Silico Risk Assessment of Impurities and Degradants in Drug Products

According to FDA Guidance, impurities identified below the ICH qualification thresholds may be evaluated for genotoxicity and carcinogenicity based on structural activity relationship assessments using computational software. The aim of this study was to develop a comprehensive in silico approach to aid this assessment. A knowledge-based expert system identifies potentially hazardous structural fragments that could be responsible for carcinogenic activity of the test molecule.