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2-Chloroquinoline-3-carbaldehyde and its substituted products are extremely versatile intermediates for synthesizing a variety of compounds containing quinoline moiety, which find many pharmaceutical and other applications. Quantitative structure-activity relationship (QSAR) plays an important role in toxicity prediction. The present study deals with acute toxicity predictions LD50 (medianlethal dose) values of (3-(2-chloroquinolin-3-yl)oxiran-2-yl)(phenyl) methanone and its derivatives in rat by oral exposure through QSAR modelling software package T.E.S.T. In the present study the toxicity (LD50) is evaluated using a variety of QSAR methodologies, such as hierarchical clustering, the Food and Drug Administration (FDA) MDL, nearest neighbor and a consensus model. For compounds No. 1 to 4, 7, 10 and 11 hierarchical clustering method does not provide the LD50 values; however, other methods have successfully provided the toxicity estimation for the same. The said software helps to predict the exact LD50 values when compared to experimental data reported in the range (>2000 to >5000 mg/kg). This is a preliminary observation from screening of LD50 values using the said software package. Further study may be relevant using other software to compare the predicted data.

QSAR Modeling for Relative Toxicity Prediction of (3-(2-chloroquinolin-3-yl)oxiran-2-yl)(phenyl) methanone Derivatives