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LUMO Energies and hydrophobicity as determinants of mutagenicity by nitroaromatic compounds in Salmonella typhimurium
Author(s) -
Lopez de Compadre Rosa L.,
Debnath Asim Kumar,
Shusterman Alan J.,
Hansch Corwin
Publication year - 1990
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.2850150107
Subject(s) - salmonella , homo/lumo , chemistry , mechanism of action , enterobacteriaceae , computational chemistry , stereochemistry , biology , biochemistry , bacteria , organic chemistry , escherichia coli , genetics , gene , molecule , in vitro
Abstract Quantitative structure‐activity relationships have been derived for the mutagenic activity of 47 nitroaromatic compounds acting on Salmonella typhimurium (TA100) and 66 acting on TA98. The mutagenicity is linearly dependent on the energy of the lowest occupied molecular orbital and bilinearly dependent on the hydrophobicity (octanol/water log P) of the mutagens. The mechanism of action is considered in the light of these findings.