title: Mutagenicity of quinolines in Salmonella typhimurium TA100. A QSAR study based on hydrophobicity and molecular orbital determinants.
abstract: The mutagenicity of 33 quinolines in the Salmonella test using TA98 and TA100 cells has been reported. Significant activity was found only with TA100 cells. Quantitative structure-activity relationships (QSAR) could be formulated using molecular orbital parameters or Hammett constants and hydrophobic parameters for those compounds with substituents in the 6, 7 and 8 positions. The QSAR points to the 2-position on the quinoline ring as being the site for activation by S9 oxidation.
authors.affiliation: Department of Chemistry, Pomona College, Claremont, CA 91711.
authors.forename: A K
authors.initials: AK
authors.lastname: Debnath
authors.forename: R L
authors.initials: RL
authors.lastname: de Compadre
authors.forename: C
authors.initials: C
authors.lastname: Hansch
mesh_terms: D001711:Biotransformation; D015394:Molecular Structure; D009153:Mutagens / Q000493:pharmacokinetics / Q000633:toxicity*; D015363:Quinolones / Q000493:pharmacokinetics / Q000633:toxicity*; D012486:Salmonella typhimurium / Q000235:genetics; D013329:Structure-Activity Relationship
chemical_list: D009153:Mutagens; D015363:Quinolones