In this work, the spherical interaction study of three toxic products: 4-hydroxy-chromen-2-one, 5-7 dihydroxy -4- methyl coumarin, and 7-hydroxy 4- methyl coumarin; was elaborated using the Leap Frog algorithm. The authors calculated new values of the box cut-off through Lennard ¬Jones potential parameters. This model was adapted to allow the determination of the characteristics for the SP1, SP2 and SP3 state points, and was applied to study the properties of the three products by molecular dynamics. This method affirmed the structure–activity relationship between these compounds. The thermodynamic and structural characteristics of both canonical NVT and isothermal–isobaric NPT ensembles of these products were assessed. The obtained numerical system results were compared with both experimental data, and recent theoret¬ical investigations. The simulation model isobaric–isothermal system of this study provided accurate results in comparison with the canonical system. This model accorded very well with the exper¬imental data. The aim of this investigation was to demonstrate that the classical approach with a low sta¬tistical uncertainty for liquid toxic leads to data which is in a very good agreement with experiments or other types of calculations. The researchers hoped that this model with a lower threshold to 2.5 σ and the diameter of collision intermediary 0.5nm ≤ σ ≤ 1nm could be an effectively starting material to study the properties of complex systems in order to predict the transport phenomenon in the fluids.