QSARs for toxicity to the bacterium Sinorhizobium meliloti

Abstract

In the present study, structure–activity relationship (QSAR) models for the prediction of the toxicity to the bacterium Sinorhizobium meliloti have been developed, based on a data set of 140 compounds. The data set is highly heterogeneous both in terms of chemistry and mechanisms of toxic action. For deriving QSARs, chemicals were divided into groups according to mechanism of action and chemical structure. The QSARs derived are considered to be of moderate statistical quality. A baseline effect (relationship between the toxicity and log P), which can be related to non-polar narcosis, was observed. To explain toxicity greater than the baseline toxicity, other structural descriptors were used. The development of models for non-polar and polar narcosis had some success. It appeared that the toxicity of compounds acting by more specific mechanisms of toxic action is difficult to predict. A global QSAR was also developed, which had square of the correlation coefficient r^{2} = 0.53. A QSAR with reasonable statistical parameters was developed for the aliphatic compounds in the data set (r^{2} = 0.83). QSARs could not be obtained for the aromatic compounds as a group.

Keywords:

• Toxicity
• QSAR
• Mechanism of toxicity
• Sinorhizobium meliloti

Acknowledgements

Iglika Lessigiarska acknowledges receipt of a training grant from the European Commission's Joint Research Centre (JRC contract 19120-2002-01 P1B20 ISP IT).