Abstract:
: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).
journal_name
Chemospherejournal_title
Chemosphereauthors
Bundy JG,Morriss AW,Durham DG,Campbell CD,Paton GIdoi
10.1016/s0045-6535(00)00178-8subject
Has Abstractpub_date
2001-03-01 00:00:00pages
885-92issue
8eissn
0045-6535issn
1879-1298pii
S0045653500001788journal_volume
42pub_type
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