Predictions of Toxicity to Chlorella vulgaris and the Use of Momentum-space Descriptors
Jabir H.A. Al-Fahemi, David L. Cooper, Neil L. Allan · Bristol Research (University of Bristol) · 2009
The toxicity to Chlorella vulgaris, expressed as log(1/EC50), of two sets of aromatic compounds has been examined.For the first set, which consists of 13 mono-and di-substituted nitrobenzenes, it was found that one-or two-descriptor models provide useful correlations.A six-descriptor regression model for the log(1/EC50) values of a larger set that consists of 49 aromatic compounds has also been developed.Overall, it was found that a combination of a small number of trivial 'feature count' classical descriptors (numbers of atoms of a particular type) and less traditional quantities (entropy-like momentum-space descriptors) have potential benefits for useful QSAR models.