Prediction of Carcinogenicity of Chlorine-containing Organic Compounds by Neural Network

Kazutoshi TANABEa* and Takatoshi MATSUMOTOb

aNational Institute of Advanced Industrial Science and Technology
1-1-1 Umezono, Tsukuba, Ibaraki 305-8562, Japan
bIMRAM, Tohoku University
2-1-1 Katahira, Aoba-ku Sendai, Miyagi 980-8577, Japan

(Received: January 10, 2002; Accepted for publication: February 12, 2002; Published on Web: March 22, 2002)

A neural network was applied to the prediction of the carcinogenicity of 41 kinds of organic chlorine-containing compounds. Seven kinds of structural and quantum-chemical descriptors: molecular weight, log P, Gibbs free energy, ionization potential, LUMO energy, HOMO-LUMO energy gap, and Connolly volume were determined. These descriptors were entered into the input layer of a three-layered neural network, and carcinogenicity data from the NTP database were entered into the output layer as teaching data. The network was trained with an error-back-propagation method, and a leave-one-out test showed a correct classification rate of 93%.

Keywords: Structure-activity relationship, Neural network, Carcinogenicity prediction, Chlorine-containing organic compounds

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