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

Abstract

Introduction. The study of chemicals for the presence of a reprotoxic effect is a complex, time-consuming and resource-intensive process, therefore, alternative screening approaches are being developed by the international community. As such screening approaches, calculation methods are actively introduced into toxicological practice using the OECD QSAR Toolbox software. Therefore, the aim of our research was to write a manual on predicting the reprotoxic effects of chemicals using the OECD QSAR Toolbox software. Material and methods. OECD QSAR Toolbox software version 4.4.1., OECD guidelines on the assessment of the reprotoxic effect. Results and discussion. We have developed the manual “Prediction of the reprotoxic effect of chemicals”, selected six of the most informative and used OECD testing methods for assessing the reprotoxic potential of chemicals, studied and described the component of the “DART scheme” program, which is used to predict reproductive toxicity. The parameters that need to be set in the program to perform calculations are also selected: endpoints, profilers, databases, and others. The results of calculations in the program are presented in the form of tables. Conclusion. Prediction of reprotoxicity using software is a screening method that allows you to select analogue substances and calculate approximate NOAEL / LOAEL values for subsequent experimental determination. The calculated data are close to the experimental ones, however, the qualified work of an expert is required to select analogues and interpret the results obtained.