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

Abstract

In frame of risk analysis, hazard identification and characterizationare parts of risk assessment that should be performed to assure thesafety aspect of a substance that will be used as food additive.According to WHO guidance, the two steps can be performedexperimentally, based on epidemiological data or based on chemicalstructure calculation. In line with this guidance, the aim of thisresearch was to obtain data describe the hazardous properties of severalcompounds used as food additive applying predictive in silico methods.Hazardous properties were limited to mutagenicity and carcinogenicityeffects. The software applied including Toxtree, T.E.S.T., VEGABenigni/Bossa, VEGA CAESAR and VEGA SARpy. A positive result can beaccepted if all the prediction models give the same results and alertson the compound for carcinogenic and mutagenic potential. If only one ormore, but not all those prediction models, showing alert on a compoundor give positive result, than it is assumed that the results are stillnot enough to predict carcinogenic or mutagenic effects of that compoundunless experimental data supporting those effects are available. Fiftyfour compounds of flavour functional class were included in our study.Following our criteria, 20 compounds of them show negative results onmutagenicity prediction; however the rests 34 compounds give differentprediction results and hence need experimental data for confirmation. Inthe case of carcinogenicity predictions, 14 compounds of them werepredicted to show no carcinogenic potential, 10 compounds of them werepredicted to show carcinogenic potential, while the rests 30 compoundsshow different prediction results and hence need experimental data forconfirmation. Based on overall results, it was concluded that this insilico approaches can be used to perform preliminary evaluation ofhazardous properties, especially those of mutagenicity andcarcinogenicity effects.