Affiliation MASSAPIHANHORO Ouattara Pierre, BAMBA Kafoumba*, KONE Mamadou Guy-Richard, EHOUMAN Ahissan Donatien, N’GUESSAN Nobel Kouakou, ZIAO Nahossé Laboratoire de Thermodynamique et Physico-Chimie du Milieu, Université Nangui Abrogoua AbstractDespite their effectiveness, most organochlorine pesticides are banned. Indeed, these compounds are considered very persistent. To understand this persistence, we carried out a modeling study of the bioconcentration factor. This study permitted to understand that bioconcentration factor is well described by hydrogen percentage (%H), constant volume heat capacity (Cv), partition coefficient (Log P) and density (D).These descriptors constituted the explicative and predictive parameters of the bioconcentration of organochlorine compounds. This study was performed by analyzing the correlation matrix, of a multiple linear regression (MLR) model, the contribution of the descriptors and the applicability domain of the descriptors. The model obtained displayed good statistical indicators according to the principles established by the Organization for Economic Cooperation and Development (OECD). MLR statistical indicators reveal more effective predictions with coefficient of determination R2 = 0.983, coefficient of determination adjusted R2ajusted = 0.979, standard error S=0.179, cross-validation correlation coefficient R2cv = 0.983 and Fisher's test F= 221.206. This model is acceptable with R2-R2cv= 0,0003. The results obtained suggest that combining these descriptors could be useful for predicting the property of bioconcentration. In addition, the percentage of hydrogen (% H) is the priority descriptor for the prediction of this bioconcentration for news organochlorine pesticides.
Keywords: toxicity, quantum descriptors, physicochemical descriptors, cook distance
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