In silico approaches using CASE Ultra and QSAR Toolbox for predicting genotoxicity and carcinogenicity on diverse groups of chemicals

Humans are daily exposed to a wide range of chemicals in their environment, many of which may exert harmful effects on health. Hence, knowledge of these chemicals for their genotoxicity and carcinogenicity potential is crucial for protecting human health. Genotoxicity, in particular, serves as an early indicator of carcinogenic risk. The assessment of both genotoxicity and carcinogenicity is vital for regulatory bodies and has led to the development of alternative non-animal testing methods. One such method is in silico approach, which relies on predictive software tools for faster, more cost-effective screening.

This paper examines two in silico tools, CASE Ultra 1.9.0.8 (MultiCASE, USA) and QSAR Toolbox 4.5 (OECD), to evaluate their ability to predict the genotoxicity and carcinogenicity of various chemicals. The in silico tools CASE Ultra, QSAR Toolbox, and its profilers demonstrated remarkable performance, with balanced accuracy rates of 80%, 85%, and 62%, for genotoxicity and 79%, 86% and 66% for carcinogenicity, respectively. These promising results underscore the potential of computational approaches in risk assessment, offering a valuable complement to traditional testing methods for evaluating the genotoxicity and carcinogenicity of chemicals. Such tools can play a crucial role in regulatory decision-making and public health protection.