title: Toxicity assessment of organic pollutants: reliability of bioluminescence inhibition assay and univariate QSAR models using freshly prepared Vibrio fischeri.
abstract: The toxicity of 14 industrially relevant organic chemicals was determined using freshly grown Vibrio fischeri bioluminescence inhibition assay. The results were compared to lyophilized V. fischeri, 96h fish, 48h Daphnia magna and 95h green algae bioassays. Reliability of octanol-water partition coefficient (K(ow)), and first order simple and valence molecular connectivity index ((1)chi, (1)chi(v)) based regression models for predicting toxicity to V. fischeri was studied. Correlations were obtained between freshly grown V. fischeri data (Log(EC50)) and Log(K(ow)), molecular connectivity indices ((1)chi, (1)chi(v)), energy of the highest occupied (E(HOMO)) and lowest unoccupied (E(LUMO)) molecular orbitals, and their difference (E(LUMO)-E(HOMO)). A good match was observed between V. fischeri assay conducted with freshly grown and lyophilized culture (r2=0.90). Good correlations (r2>0.95) were obtained with all the other bioassays after excluding compounds with Log(K(ow)) less than 2.0. Available regression models based on Log(K(ow)) and (1)chi(v) yielded lower toxicity values. V. fischeri bioassay showed fairly good correlation with Log(K(ow)), (1)chi and (1)chi(v) (r2>0.75) but poor correlation with E(HOMO), E(LUMO) and (E(LUMO)-E(HOMO)) in presence of polar compounds. E(HOMO) and E(LUMO) values are affected by polarity and can be used along with Log(K(ow)) and (1)chi(v) for generating better predictive models.
authors.affiliation: Centre for Environmental Science and Engineering, Indian Institute of Technology, Bombay, Powai, Mumbai 400076, India.
authors.forename: Shahid
authors.initials: S
authors.lastname: Parvez
authors.forename: Chandra
authors.initials: C
authors.lastname: Venkataraman
authors.forename: Suparna
authors.initials: S
authors.lastname: Mukherji
mesh_terms: D020003:1-Octanol / Q000737:chemistry; D048908:Aliivibrio fischeri / Q000187:drug effects* / Q000378:metabolism; D001681:Biological Assay / Q000379:methods; D004785:Environmental Pollutants / Q000633:toxicity*; D008163:Luminescent Measurements / Q000379:methods*; D009930:Organic Chemicals / Q000633:toxicity; D021281:Quantitative Structure-Activity Relationship; D012044:Regression Analysis; D018675:Toxicity Tests / Q000379:methods*; D014867:Water / Q000737:chemistry
chemical_list: D004785:Environmental Pollutants; D009930:Organic Chemicals; D014867:Water; D020003:1-Octanol