QSAR study using acute toxicity of Daphnia magna and Hyalella azteca through exposure to polycyclic aromatic hydrocarbons (PAHs)

Polycyclic aromatic hydrocarbons are organic chemicals consisting of a small number of benzene rings. PAHs are exposed to the environment by events such as Crude oil spills, even though they are substances present in the environment. Exposure of PAHs to the environment will affect not only the environment, but also the living organisms and the ecosystem as a whole. The effects of PAHs vary widely depending on the type of PAHs and have been studied for a long time. However, there are only 16 kinds of PAHs defined by US EPA, and there are more kinds of PAHs present in the environment. Therefore, it is time- and space-limited to judge the toxicity of all kinds of PAHs by evaluating them. In all cases, the tendency of research is shifting toward predicting toxicity evaluation through modeling rather than the direction of toxicity evaluation. In this study, we constructed a quantitative structure-activity relationship (QSAR) model, one of the molecular structure activation models, and predicted the correlation between the toxicity value and the logKow value of PAHs. Basically, as the logKow value increases, the median effective concentration (EC50) tends to decrease. Compared with the previous studies, Hyalella azteca showed this tendency, but Daphnia magna showed different results when exposed to Naphthalene. The RMSE(Root Mean Square Error) values of Daphnia magna and Hyalella azteca were 6.0049 and 5.9980, respectively, when the QSAR model was constructed using the toxicity data for PAHs. We confirmed the validity of the QSAR model in this study by comparing the results of exposing Daphnia magna to PAHs and the ECOSAR data, one of the existing models. The R² value was found to be 0.9356. This study suggests that it may be helpful to predict the toxicity evaluation and to prepare countermeasures for accidents such as Crude oil spill. It is thought that if more data base is created by using additional types of PAHs and species in the same way as this study in the future, it will help to construct the modeling.