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Building polycompartment models for predicting biological and physicochemical effects. Application for predicting biomagnification of chemicals in different organisms

A polycompartment model for predicting biological and physicochemical effects of chemicals is proposed by combining several simulators of metabolism. The model was applied to predict biomagnification (BMF) of chemicals in fish. BMF is considered as an integral effect of molecular transformation chemical undergo in GI tract and liver (see slide #1). Hence, a combination of two simulators of metabolism in GI tract and liver were developed and combined in a logical scheme, as shown in slide #2. The interface of the Virtal_Mouse software (though in the current model we have a virtual fish) is shown in slide #3. As shown in slide #4, the system classify very well chemicals as strong, moderate and week biomagnifying. No false negatives have been encountered among chemicals observed to be strong biomagnifiers. Similarly, one weekly biomagnifying chemical only was misclassified as strong biomagnifier.