Application of OECD QSAR Toolbox software for predicting the mutagenic effects of chemicals

Abstract

Introduction. The introduction of new chemical products to the market requires a preliminary assessment of their danger to human health and the environment, including specific and long-term effects. Taking into account the medical and social significance of the consequences of exposure to chemicals with a mutagenic effect on the body, the study of genotoxicity / mutagenicity seems to be extremely relevant. In order to reduce the number of experiments performed on animals, calculation methods are being actively introduced into toxicological practice, in particular OECD QSAR Toolbox software. Therefore, the aim of our research was to study the possibility of using the OECD QSAR Toolbox software to predict the mutagenic effects of chemicals. Material and methods. OECD QSAR Toolbox software version 4.4.1., OECD guidelines on the assessment of the mutagenic effect. Results and discussion. We have developed the “Guidelines for predicting the mutagenic effects of chemicals”, which includes a detailed description and work with the program when predicting the mutagenic effects of chemicals. Based on the analysis of OECD documents on the assessment of the mutagenic potential of chemicals, seven most widely used tests were selected, which allow evaluating the effect on various test objects in the presence / absence of metabolic activation systems. For methods, indicators were selected that must be set to start the calculation in the QSAR Toolbox software. The most suitable databases and profilers were also indentified. Conclusion. Forecasting using the OECD QSAR Toolbox software is a screening method that involves performing several calculations using the results of various experimental studies for analogs, and subsequent expert interpretation of the data obtained.