A Noncongeneric Model for Predicting Toxicity of Organic Molecules toVibrio Fischeri
作者:
J. Devillers,
D. Domine,
期刊:
SAR and QSAR in Environmental Research
(Taylor Available online 1999)
卷期:
Volume 10,
issue 1
页码: 61-70
ISSN:1062-936X
年代: 1999
DOI:10.1080/10629369908039166
出版商: Taylor & Francis Group
关键词: Vibrio fischeri;Microtox™;test;neural network;autocorrelation method;QSAR
数据来源: Taylor
摘要:
A general Quantitative Structure-Activity Relationship (QSAR) model onVibrio fischeri(Microtox™test) was derived using the autocorrelation method for describing the molecules and a neural network as statistical tool. From a training set of 1068 organic chemicals described by means of four different autocorrelation vectors, it was possible to obtain valuable models but presenting some large outliers. Addition of the time of exposure as variable allowed us to derive a more powerful model from 2795 toxicity results. The predictive power of this 36/26/1 neural network model was tested on an external testing set of 385 toxicity data and compared with the performances of linear models designed for polar narcotic amines and for weak acid respiratory uncouplers.
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