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LUMO ENERGIES AND HYDROPHOBICITY AS DETERMINANTS OF MUTAGENICITY BY NITROAROMATIC COMPOUNDS IN SALMONELLA-TYPHIMURIUM

journal contribution
posted on 2024-02-21, 04:24 authored by RLL DECOMPADRE, Ashim DebnathAshim Debnath, AJ SHUSTERMAN, C HANSCH
AbstractQuantitative 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.

History

Journal

ENVIRONMENTAL AND MOLECULAR MUTAGENESIS

Volume

15

Pagination

44-55

Location

United States

ISSN

0893-6692

eISSN

1098-2280

Language

English

Issue

1

Publisher

WILEY-LISS