During the twentieth century and the development of industry and industrial production, levels of pollution and contamination of different ecosystems have been growing. One of the main tasks of mankind is to protect the environment, and knowledge of chemical species, their distribution and impact on the environment are an integral part of any significant ecological study. In order to predict the distribution and the influence of different chemical species on the environment, scientists are now using modern techniques of computer modeling. In this work, using the program Visual MINTEQ ver. 3.1., species of aluminum, arsenic and vanadium in an aqueous three component system have been predicted. Aluminium, arsenic and vanadium were selected as model or as elements present in toxic red mud which is waste mud from the process of industrial production of aluminum from bauxite (Bayer process). The results obtained by modeling suggest that in an aqueous three component systems aluminium-arsenic-vanadium there is no creation of mutual complex species. In a broad pH range from 4 to 12 precipitation of minerals and exclusively aluminium oxide is possible. Arsenic and vanadium are adsorbed on the surface of FeOOH creating monodentately inner spherical complexes. Arsenic is agile and harmful to the environment in extreme alkaline conditions, and vanadium in very acidic and highly alkaline pH, since at these pH values they are desorbed from the surface. Since red mud is extremely alkaline, before disposal it needs to be neutralized in order to avoid the leaching of toxic elements in the environment.