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Article

A Quantitative Structure−Activity Relationships Model for the Acute Toxicity of Substituted Benzenes to Tetrahymena pyriformis Using Bayesian-Regularized Neural Networks

Frank R. Burden*

Chemistry Department, Monash University, Clayton, Victoria 3168, Australia

David A. Winkler

CSIRO Division of Molecular Science, Private Bag 10, Clayton South MDC, Clayton, Victoria 3169, Australia

Chem. Res. Toxicol., 2000, 13 (6), pp 436–440

DOI: 10.1021/tx9900627

Publication Date (Web): May 18, 2000

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Abstract

We have used a new, robust structure−activity mapping technique, a Bayesian-regularized neural network, to develop a quantitative structure−activity relationships (QSAR) model for the toxicity of 278 substituted benzenes toward Tetrahymena pyriformis. The independent variables used in the modeling were derived solely from the molecular structure, and the model was tested on 20% of the data set selected from the whole set by cluster analysis and which had not been used in training the network. The results show that the method is robust and reliable and give results for mixed class compounds which are comparable to earlier QSAR work on single-chemical class subsets of the 278 compounds and which employed measured physicochemical parameters as independent variables. Comparisons of Bayesian neural net models with those derived by classical PLS analysis showed the superiority of our method. The method appears to be able to model more diverse chemical classes and more than one mechanism of toxicity.

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