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Predictions of Toxicity to Chlorella vulgaris and the Use of Momentum-space Descriptors

Jabir H. A. Al-Fahemi ; Department of Chemistry, University of Liverpool, Liverpool L69 7ZD, UK
David L. Cooper orcid.org/0000-0003-0639-0794 ; Department of Chemistry, University of Liverpool, Liverpool L69 7ZD, UK
Neil L. Allan ; School of Chemistry, University of Bristol, Cantock’s Close, Bristol BS8 1TS, UK

Sažetak

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.

Ključne riječi

toxicity; Chlorella vulgaris; momentum-space descriptors; QSAR

Hrčak ID:

38638

URI

https://hrcak.srce.hr/38638

Datum izdavanja:

30.6.2009.

Posjeta: 1.525 *