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Toxicity assessment of organic pollutants: reliability of bioluminescence inhibition assay and univariate QSAR models using freshly prepared vibrio fischeri

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Title Toxicity assessment of organic pollutants: reliability of bioluminescence inhibition assay and univariate QSAR models using freshly prepared vibrio fischeri
 
Creator PARVEZ, SHAHID
VENKATARAMAN, CHANDRA
MUKHERJI, SUPARNA
 
Subject toxicity model
vibrio fischeri
bioluminescence
molecular descriptors
 
Description 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, 96 h fish, 48 h Daphnia magna and 95 h green algae bioassays. Reliability of octanol–water partition coefficient (Kow), and first order simple and valence molecular connectivity index (1χ, 1χv) based regression models for predicting toxicity to V. fischeri was studied. Correlations were obtained between freshly grown V. fischeri data (Log(EC50)) and Log(Kow), molecular connectivity indices (1χ, 1χv), energy of the highest occupied (EHOMO) and lowest unoccupied (ELUMO) molecular orbitals, and their difference (ELUMO − EHOMO). 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(Kow) less than 2.0. Available regression models based on Log(Kow) and 1χv yielded lower toxicity values. V. fischeri bioassay showed fairly good correlation with Log(Kow), 1χ and 1χv (r2 > 0.75) but poor correlation with EHOMO, ELUMO and (ELUMO − EHOMO) in presence of polar compounds. EHOMO and ELUMO values are affected by polarity and can be used along with Log(Kow) and 1χv for generating better predictive models.
 
Publisher Elsevier
 
Date 2009-06-01T09:18:28Z
2011-12-08T07:31:37Z
2011-12-26T13:02:18Z
2011-12-27T05:48:16Z
2009-06-01T09:18:28Z
2011-12-08T07:31:37Z
2011-12-26T13:02:18Z
2011-12-27T05:48:16Z
2008
 
Type Article
 
Identifier Toxicology in Vitro 22(7), 1806-1813
0887-2333
10.1016/j.tiv.2008.07.011
http://hdl.handle.net/10054/1405
http://dspace.library.iitb.ac.in/xmlui/handle/10054/1405
 
Language en