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

Al-Fahemi, Jabir H A ; Cooper, David L ; Allan, Neil L

Croatica chemica acta, 2009-06, Vol.82 (1), p.311-318 [Periódico revisado por pares]

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Título:
Predictions of Toxicity to Chlorella vulgaris and the Use of Momentum-space Descriptors
Autor: Al-Fahemi, Jabir H A ; Cooper, David L ; Allan, Neil L
Assuntos: Algae ; Analytical chemistry ; Chemical reactions ; Chlorella vulgaris ; Toxicity
É parte de: Croatica chemica acta, 2009-06, Vol.82 (1), p.311-318
Notas: ObjectType-Article-2
SourceType-Scholarly Journals-1
ObjectType-Feature-1
content type line 23
Descrição: The toxicity to Chlorella vulgaris, expressed as log(1/EC^sub 50^), 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/EC^sub 50^) 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. [PUBLICATION ABSTRACT]
Editor: Zagreb: Croatica Chemica Acta, Croatian Chemical Society
Idioma: Inglês;Croatian

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