Abstract: The quantitative structure-activity relationship(QSAR) between the structure of several salt-free organic reductant that include hydroxylamine, N, N-dimethylhydroxylamine,formaldoxime,hydroxysemicarbazide and carbohydrazide, and their oxidation products have been studied by molecular structure descriptor, and the partly oxidation products have been detected. The result show that their oxidation products include N₂, CH₃OH, CH₄, CH₂O and CHOOH etc. The equation has been fitting through the molecular structure descriptors of reductants and their corresponding oxidation products and the linear relation of the equations are very good. They have a strong guidance for the development of new reductants. And hydroxysemicarbazide has good application prospects in PUREX process because its oxidation products meet the special requirements of the nuclear fuel reprocessing.