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The paper is devoted to consideration of the possible approach to forecasting functioning physico/chemical Regenerative Life Support Systems (RLSS) in regular and off-normal conditions of operation on the basis of methods of mathematical simulation. Prediction of RLSS functioning under operating conditions represents the special interest for the analysis of off-normal situations, caused by development of a resource or presence that or that or of the other of failure of the equipment, or change of external conditions. In the given situations working mechanisms of transfer of mass and energy change not only characteristic and modes of operations of separate apparatus, but also, in a number of cases. The given peculiarities should be taken into account at formation of the formalized descriptions of the RLSS hardware.