QSAR를 이용한 급성경구독성 예측 신뢰도 및 적용에 관한 연구: 기능기를 중심으로

The purpose of this study, when predicting acute oral toxicity using QSAR software, the reliability of the predicted values was studied according to a single functional group or multiple functional groups within a single chemical. Acute oral toxicity is predicted using EPA T.E.S.T S/W for chemicals registered in ChemIDplus. The effect of a combination of specific functional periods on the degree of consistency of predicted values was studied. When some specific functional groups (combinations) exist, it was confirmed that the experimental and predicted values were high and low. It was confirmed that the prediction accuracy was high when the Anion group and the Halogen group were together, and the perdiction accuracy was significantly low when the Nitrile group was present. As a result of accumulating such data and showing reliability in predicting acute oral toxicity with EPA T.E.S.T S/W for 10 SVHC substances without experimental values, the matching rate was derived from at least 0% to 73.33%. It was confirmed that there was some tendency of the QSAR prediction value according to the combination of specific complex functional groups. When 10 SVHC substances without experimental data were predicted to be toxic through T.E.S.T S/W by quantitatively databaseizing the above tendency, 0~73.33% of the results were derived as a result of showing the realiability of the program prediction