Assessment of baseline toxicity of mono-cyclic aromatic compounds by pseudomonas initial oxygen uptake assay

Thou-Jen Whang, Y. T. Wang, Y. P. Wu, Y. S. Wang, M. C. Tsai, D. S. Huang

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

The objective of this study was to develop quantitative structure-activity relationships (QSARs) for the toxicity of mono-cyclic aromatic compounds in the Pseudomonas putida initial oxygen uptake assay. The QSARs were developed using response-surface based on descriptors for chemical hydrophobicity (log P) and electrophilicity (LUMO). The model log (Ki-1) = 0.434 (±0.011)log P - 0.389 (±0.013)LUMO - 2.131(±0.031); n = 155, r2 = 0.941, radj2 = 0.940, s = 0.119, F = 1206 led us to conclude that the polar and non-polar narcotics were statistically indistinguishable. Pentafluorophenol, pentachlorophenol and most dinitrophenols classified as weak acid respiratory uncouplers in literature fit well into this model when they were treated as their corresponding phenoxides. This latter result suggests that the action mechanism of these phenols should be reevaluated.

Original languageEnglish
Pages (from-to)247-262
Number of pages16
JournalSAR and QSAR in Environmental Research
Volume16
Issue number3
DOIs
Publication statusPublished - 2005 Jun 1

Fingerprint

Quantitative Structure-Activity Relationship
Aromatic compounds
Pseudomonas
Toxicity
Assays
Oxygen
Pentachlorophenol
Dinitrophenols
Pseudomonas putida
Phenols
Narcotics
Hydrophobicity
Hydrophobic and Hydrophilic Interactions
Acids
2,3,4,5,6-pentafluorophenol

All Science Journal Classification (ASJC) codes

  • Bioengineering
  • Molecular Medicine
  • Drug Discovery

Cite this

Whang, Thou-Jen ; Wang, Y. T. ; Wu, Y. P. ; Wang, Y. S. ; Tsai, M. C. ; Huang, D. S. / Assessment of baseline toxicity of mono-cyclic aromatic compounds by pseudomonas initial oxygen uptake assay. In: SAR and QSAR in Environmental Research. 2005 ; Vol. 16, No. 3. pp. 247-262.
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Assessment of baseline toxicity of mono-cyclic aromatic compounds by pseudomonas initial oxygen uptake assay. / Whang, Thou-Jen; Wang, Y. T.; Wu, Y. P.; Wang, Y. S.; Tsai, M. C.; Huang, D. S.

In: SAR and QSAR in Environmental Research, Vol. 16, No. 3, 01.06.2005, p. 247-262.

Research output: Contribution to journalArticle

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