Computational prediction of 7-ethoxyresorufin-O-diethylase (EROD) and luciferase (luc) inducing potency for 75 congeners of chloronaphthalene.
Based on available toxicological data and matrix of structural descriptors 7-ethoxyresorufin-O-diethylase (EROD) and luciferase (luc) inducing potency for 75 congeners of chloronaphthalene was predicted using quantitative structure-activity relationships (QSAR) strategy. The most active congeners in EROD and luciferase bioassays were CN congeners nos. 75 and 67. Some empirical rules describing toxic PCNs were formulated.
Falandysz
J
J
Department of Environmental Chemistry and Ecotoxicology, University of Gdańsk, Gdańsk, Poland. jfalandy@chem.univ.gda.pl
Puzyn
T
T
D017606:Chlorine Compounds / Q000633:toxicity*; D019363:Cytochrome P-450 CYP1A1 / Q000187:drug effects / Q000494:pharmacology*; D004785:Environmental Pollutants / Q000633:toxicity*; D004790:Enzyme Induction; D005544:Forecasting; D008156:Luciferases / Q000187:drug effects / Q000494:pharmacology*; D009281:Naphthalenes / Q000633:toxicity*; D013329:Structure-Activity Relationship
D017606:Chlorine Compounds; D004785:Environmental Pollutants; D009281:Naphthalenes; D008156:Luciferases; D019363:Cytochrome P-450 CYP1A1