Статья

Quantitative Structure−Activity Analyses of Nitrobenzene Toxicity to <i>Tetrahymena pyriformis</i>

M CroninSchool of Pharmacy and Chemistry, Liverpool John Moores University, Byrom Street, Liverpool L3 3AF, England, and Waste Management Research and Education Institute and College of Veterinary Medicine, The University of Tennessee, Knoxville, Tennessee 37901-1071B. GregorySchool of Pharmacy and Chemistry, Liverpool John Moores University, Byrom Street, Liverpool L3 3AF, England, and Waste Management Research and Education Institute and College of Veterinary Medicine, The University of Tennessee, Knoxville, Tennessee 37901-1071T. Wayne SchultzSchool of Pharmacy and Chemistry, Liverpool John Moores University, Byrom Street, Liverpool L3 3AF, England, and Waste Management Research and Education Institute and College of Veterinary Medicine, The University of Tennessee, Knoxville, Tennessee 37901-1071

1998en

ABI

Аннотация

Toxicity data for the 50% growth inhibitory concentration against Tetrahymena pyriformis (log (IGC50-1)) for 42 alkyl- and halogen-substituted nitro- and dinitrobenzenes were obtained experimentally. Log (IGC50-1) along with the hydrophobicity, the logarithm of the 1-octanol/water partition coefficient (log Kow), and the molecular orbital properties, the lowest unoccupied molecular orbital energy (Elumo) and maximum acceptor superdelocalizability (Amax), were used to develop quantitative structure-activity relationships (QSARs). All the nitroaromatic compounds tested had toxicity in excess of baseline, nonpolar narcosis. The nitrobenzenes were thought to elicit their toxic response through multiple (and mixed) mechanisms. No high-quality relationship was observed between toxicity and hydrophobicity, or Elumo, individually. However, a strong relationship ¿log (IGC50-1) = 16.4(Amax) - 4.64; n = 42, r2 = 0.847, s = 0.279, F = 229¿ was obtained. In an effort to improve predictability, two-parameter QSAR, or response surface, analyses were performed. These analyses resulted in the following QSARs: ¿log (IGC50-1) = 0.206(log Kow) - 16.0(Amax) - 5.04; n = 42, r2 = 0.897, s = 0.229, F = 180¿ and ¿log (IGC50-1) = 0.467(log Kow) - 1.60(Elumo) - 2.55; n = 42, r2 = 0.881, s = 0.246, F = 154¿.

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Идентификаторы

DOI: 10.1021/tx970166m

Цитирования и источники

Цитирований: 2Использованных источников: 0

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