QSAR Flex is a software platform that provides high-quality (Q)SAR models, databases, read-across modules, and various tools for the application of novel computational approaches for risk assessment of chemical compounds and is especially suitable for complex toxicological endpoints.
Nitrosamine Assessment Modules: A powerful read-across tool used by experts to calculate and justify acceptable limits for untested nitrosamines.
Developed in collaboration with the US FDA, a newly developed N-nitroso module calculates local similarity to retrieve relevant surrogates for data-poor nitrosamines.
Methodology: Using a novel analog search methodology, a sophisticated algorithm measures structural similarity for the query nitrosamine and surrogates. The top surrogates are presented along with their carcinogenicity TD50 values obtained from rodent carcinogenicity bioassays, experimental Ames mutagenicity test data, molecular weight, calculated or predicted LogP, and water solubility properties.
Expert Opinion: With expert evaluation, appropriate surrogates with proper carcinogenicity data can be used to derive an acceptable intake. Nitrosamine Assessment Modules A powerful read-across tool used by experts to calculate and justify acceptable limits for untested nitrosamines.
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