Prediction of Acute Toxicity of Different Phthalate as Plasticizer on Daphnia magna as per Simulated Molecular Descriptors: An in Silico Approach

An organic compound, dimethyl phthalate (DMP) and diethyl phthalate (DEP) are well-known plasticizers used in plastic materials. The prediction of acute toxicity in daphnid (Daphnia magna) through in silico approach is potential examination because daphnids are fish food. The objective of the present study was to predict acute toxicity (median lethal concentration or LC50 at 48hrs exposure) of DMP and DEP on daphnids related to molecular descriptors by using toxicity estimation software tool (T.E.S.T.). The predicted LC50 (48 hrs) values of daphnid (D. magna) for DMP and DEP were predicted to be about 3.85 and 4.06 -Log10(mol/L) as per ?0.5 (0.40 and 0.43) of mean absolute error (MAE) of 0.50. The regression curve represented on DMP and DEP predicted as per model equation in which Pearson?s correlation coefficient (R2) values were obtained 97% and 94%, respectively, which are significantly higher for these toxicity predictions. the prediction of toxicity of DMP and DEP in daphnids (Daphnia magna) for these compounds were easily predicted after simulation of different molecular descriptors within the T.E.S.T. software.