In this study, based on Density Functional Theory (DFT), the effect of solution on the g-tensor, the hyperfine coupling constant of atoms and finally, the EPR spectrum of alanine free radicals induced by ionizing radiation such as electron and gamma was investigated by applying implicit models such as COSMOand explicit models such as introduction of hydrogen bonds to the cluster structures. The results indicated that there was a good consistency between the g-tensor and hyperfine coupling constant of atoms and the experimental data in the solution; also, there was also qualitative consistency in the crystal by the introduction of the hydrogen bond of the water molecule to the cluster models. The use of different clusters in the formation of hydrogen bonds of water molecule with radicals showed that in the first shell, four, seven and six water molecules were required for R1, R2 and R3 radicals, respectively. Finally, the effect of solution on the EPR spectrum was predicted without changing the radical nature.