In the last decades, the frequently and constant using of pesticides in agriculture generated serious environmental and health problems. Although the production and use of most organochlorine pesticides (OCPs) were banned or restricted in many countries, their residues/metabolites are still detectable in various environmental compartments from different regions due to their long half-life and high dispersion capacity. The molecular modeling methods offer one of several complementary approaches to evaluate the potential risk to human health and the environment as a result of exposure to environmental chemicals. In this paper we have evaluated the toxicological activity of some OCPs using the computational molecular modeling. We have chosen for study a powerful and persistent insecticide i.e. the dichlorodiphenyltrichloroethane (DDT) compound, which is prohibited all over the world and listed in the Stockholm Convention (2001) under the category of persistent organic pollutants (POPs) of the United Nations Environment Program. Also, we have selected a set of organochlorine compounds that are currently used in agriculture. In order to compute the molecular descriptors such as Verhaar Fish base-line toxicity (BLTF96), Verhaar Daphnia base-line toxicity (BLTD48), Verhaar Algae base-line toxicity (BLTA96) etc., which characterize the toxicological activity, the 3D molecular structures of insecticides included in the database were fully optimized using the AM1 semi-empirical method with Polak-Ribiere algorithm. A comparative analysis from the point of view of toxicity between DDT and the rest of organochlorine compounds has been achieved. In addition, for the not forbidden organochlorine compounds, we have recorded the FTIR spectra using the Brucker Tensor 27 spectrometer from Physics Division, Department of Chemistry, Physics and Environment, Dunarea de Jos University of Galati (Project MIS ETC code 1676). Finally, we investigated the multiple linear regressions between the toxicological activity and the IR wavenumbers