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Development of QSARs to investigate the bacterial toxicity and biotransformation potential of aromatic heterocylic compounds


Development of QSARs to investigate the bacterial toxicity and biotransformation potential of aromatic heterocylic compounds



Chemosphere 42(8): 885-892



ISSN/ISBN: 0045-6535

PMID: 11272910

DOI: 10.1016/s0045-6535(00)00178-8

A series of aromatic heterocyclic and hydrocarbon compounds were tested for toxicity and biotransformation potential against two contrasting lux-marked whole-cell microbial biosensors. Toxicity was determined by inhibition of light output of a Pseudomonas fluorescens construct that expresses lux constitutively. Biotransformation was tested by increase in light output of P. fluorescens HK44 (pUTK21), which expresses lux when in the presence of a metabolic intermediate (salicylate). The data were then modelled against physical/chemical properties of the compounds tested to see if quantitative structure-activity relationships (QSARs) could be derived. Toxicity was found to be accurately predicted by log Kow (R2 = 0.95, Q2 = 0.88), with the basic (pyridine-ring containing) heterocycles modelled separately. The biotransformation data were best modelled using lowest unoccupied molecular orbital (LUMO) energies (R2 = 0.90, Q2 = 0.87).

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Accession: 003708539

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