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structure‐activity relationship of genotoxic polycyclic aromatic nitro compounds: Further evidence for the importance of hydrophobicity and molecular orbital energies in genetic toxicity
Author(s) -
Debnath Asim Kumar,
Hansch Corwin
Publication year - 1992
Publication title -
environmental and molecular mutagenesis
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1
H-Index - 87
eISSN - 1098-2280
pISSN - 0893-6692
DOI - 10.1002/em.2850200210
Subject(s) - quantitative structure–activity relationship , ames test , nitro , chemistry , nitro compound , toxicity , stereochemistry , computational chemistry , toxicology , organic chemistry , biology , genetics , bacteria , alkyl , salmonella
A quantitative structure‐activity relationship (QSAR) has been formulated for 15 polycyclic aromatic nitro compounds acting on E. coli PQ37. Upon damage of DNA by these substances β‐galactosidase is induced and can be easily assayed colorimetrically, hence, this is a short‐term test for mutagenicity. The QSAR (log SOSIP = 1.07 log P ‐ 1.57 ± ‐ 6.41) is strikingly similar to that found earlier with nitroaromatics acting in the Ames test (TA100) and differs significantly for that found using TA98 organisms. The QSAR brings out in a unique manner the underlying similarity in the two test systems. © 1992 Wiley‐Liss, Inc.