Use of the UNIFAC model in the calculation of physicochemical properties of ecotoxicants for technological and ecoanalytical purposes

Abstract

Modern development vector of environmental monitoring leads to elaboration of analytical methods for qualitative and quantitative analysis of different ecotoxicants. Many studies face the lack of information on isomers and homologues of already studied compounds. This problem cannot always be solved experimentally due to the difficulty of separating or synthesizing certain compounds; the use of group theories of solutions will help partly; using them, solubility in water or partition coefficient between two immiscible solvents is calculated for ecotoxicants. These parameters are important for solving the analytical and ecological problems. The partition coefficient in the octanol – water system is associated with a possibility of accumulation of different compounds in living organisms; the partition coefficient in the hexane – acetonitrile system can be used in gas chromatographic analysis. Solubility in water is closely associated with accumulation of ecotoxicants in water bodies, as well as with their ability to be transferred. This paper presents the capabilities of the UNIFAC model for solving physicochemical problems using the example of calculating the properties of real ecotoxicants on the basis of the available thermodynamic data. All the obtained calculated values were compared with those determined experimentally. In the case of pyrene derivatives, solubility data were obtained for the first time using a correlation group model to calculate the heat of fusion and melting temperature.

Keywords

• unifac
• ecology
• gcms
• identification
• solubility
• partition coefficient