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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 33, Number 2
BKCSDE 33(2)
February 20, 2012 

Prediction of Acute Toxicity to Fathead Minnow by Local Model Based QSAR and Global QSAR Approaches
Youngyong In, Sung Kwang Lee,*, Pil Je Kim, Kyoung Tai No*,
QSAR, Fathead minnow, Acute toxicity, Consensus model, ANN
We applied several machine learning methods for developing QSAR models for prediction of acute toxicity to fathead minnow. The multiple linear regression (MLR) and artificial neural network (ANN) method were applied to predict 96 h LC50 (median lethal concentration) of 555 chemical compounds. Molecular descriptors based on 2D chemical structure were calculated by PreADMET program. The recursive partitioning (RP) model was used for grouping of mode of actions as reactive or narcosis, followed by MLR method of chemicals within the same mode of action. The MLR, ANN, and two RP-MLR models possessed correlation coefficients (R2) as 0.553, 0.618, 0.632, and 0.605 on test set, respectively. The consensus model of ANN and two RP-MLR models was used as the best model on training set and showed good predictivity (R2=0.663) on the test set.
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