Prediction of Hazard Identification and Characterization of Several Compounds used as Food Additives Applying In Silico Methods

摘要

In frame of risk analysis, hazard identification and characterization are parts of risk assessment that should be performed to assure the safety aspect of a substance that will be used as food additive. According to WHO guidance, the two steps can be performed experimentally, based on epidemiological data or based on chemical structure calculation. In line with this guidance, the aim of this research was to obtain data describe the hazardous properties of several compounds used as food additive applying predictive in silico methods. Hazardous properties were limited to mutagenicity and carcinogenicity effects. The software applied including Toxtree, T.E.S.T., VEGA Benigni/Bossa, VEGA CAESAR and VEGA SARpy. A positive result can be accepted if all the prediction models give the same results and alerts on the compound for carcinogenic and mutagenic potential. If only one or more, but not all those prediction models, showing alert on a compound or give positive result, than it is assumed that the results are still not enough to predict carcinogenic or mutagenic effects of that compound unless experimental data supporting those effects are available. Fifty four compounds of flavour functional class were included in our study. Following our criteria, 20 compounds of them show negative results on mutagenicity prediction; however the rests 34 compounds give different prediction results and hence need experimental data for confirmation. In the case of carcinogenicity predictions, 14 compounds of them were predicted to show no carcinogenic potential, 10 compounds of them were predicted to show carcinogenic potential, while the rests 30 compounds show different prediction results and hence need experimental data for confirmation. Based on overall results, it was concluded that this in silico approaches can be used to perform preliminary evaluation of hazardous properties, especially those of mutagenicity and carcinogenicity effects.