We developed a group contribution method (GCM) to correlate acute toxicity (96 h LC50) for the fathead minnow (Pimephales promelas) for 607 organic chemicals. Unlike most of the existing methods, the new one makes no use of predefined groups as descriptors. A simple general rule is proposed to break down any molecule into diatomic fragments. The entire data set was partitioned three times. Each time, a training set and a test set were obtained with a ratio of 2:1. For each partition quantitative structure-activity relationship, models were developed using Powell’s minimization method, multilinear regression, neural networks, and partial least squares. The GCM method achieved a good correlation of the data for both training and test sets, regardless of the partition considered. The method is therefore robust and can be generally applied. Further model improvements are described.

An Automated Group Contribution Method in Predicting Aquatic Toxicity: The Diatomic Fragment Approach / M. Casalegno, E. Benfenati, G. Sello. - In: CHEMICAL RESEARCH IN TOXICOLOGY. - ISSN 0893-228X. - 18:4(2005), pp. 740-746.

An Automated Group Contribution Method in Predicting Aquatic Toxicity: The Diatomic Fragment Approach

G. Sello
Ultimo
2005

Abstract

We developed a group contribution method (GCM) to correlate acute toxicity (96 h LC50) for the fathead minnow (Pimephales promelas) for 607 organic chemicals. Unlike most of the existing methods, the new one makes no use of predefined groups as descriptors. A simple general rule is proposed to break down any molecule into diatomic fragments. The entire data set was partitioned three times. Each time, a training set and a test set were obtained with a ratio of 2:1. For each partition quantitative structure-activity relationship, models were developed using Powell’s minimization method, multilinear regression, neural networks, and partial least squares. The GCM method achieved a good correlation of the data for both training and test sets, regardless of the partition considered. The method is therefore robust and can be generally applied. Further model improvements are described.
Settore CHIM/06 - Chimica Organica
2005
Article (author)
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2434/16354
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