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- Title
QSAR studies for assessing the acute toxicity of nitrobenzenes to Tetrahymena pyriformis.
- Authors
DAN-DAN WANG; LIN-LIN FENG; GUANG-YU HE; HAI-QUN CHEN
- Abstract
Quantitative structure-activity relationship (QSAR) models play a key role in finding the relationship between molecular structures and the toxicity of nitrobenzenes to Tetrahymena pyriformis. In this work, a genetic algorithm along with partial least square (GA-PLS) was employed to select the optimal subset of descriptors that significantly contribute to the toxicity of nitrobenzenes to T. pyriformis. A set of five descriptors, namely G2, HOMT, G(Cl⋯Cl), Mor03v and MAXDP, was employed for the prediction of the toxicity of 45 nitrobenzene derivatives and then they were used to build the model by the multiple linear regression (MLR) method. It transpired that the built model, the stability of which was confirmed using the leave-one-out validation and external validation test, showed high statistical significance (R² = 0.963, QLOO² = 0.944). Moreover, the y-scrambling test indicated there were no chance correlations in the model.
- Subjects
NITROBENZENE; TOXICOLOGICAL chemistry; QSAR models; TETRAHYMENA pyriformis; LEAST squares; GENETIC algorithms; REGRESSION analysis; CHEMICAL derivatives
- Publication
Journal of the Serbian Chemical Society, 2014, Vol 79, Issue 9, p1111
- ISSN
0352-5139
- Publication type
Article
- DOI
10.2298/JSC130910025W