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CASE, the computer-automated structure evaluation method, correctly predicts the low mutagenicity for Salmonella of nitrated cyclopenta-fused polycyclic aromatic hydrocarbons.

H S Rosenkranz·G Klopman
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Abstract

Recently Goldring et al. [Mutation Res., 187 (1987) 67-77] reported the synthesis and purification of a series of nitro-substituted cyclopenta-fused polycyclic aromatic hydrocarbons. On the basis of expected charge distributions, these chemicals were predicted to be potent mutagens and, yet, contrary to expectation, they were found to be only weakly mutagenic for Salmonella. In their discussion, the authors suggest that application of CASE, an artificial intelligence system recently developed in these laboratories, would also not predict the low mutagenicity of this group of chemicals. In the present report, it is shown that CASE, in fact, correctly predicts the low mutagenicity of nitro-substituted cyclopenta-fused polycyclic aromatic hydrocarbons.

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Mutagenicity TestsMutagensNitro CompoundsPolycyclic CompoundsSalmonella typhimuriumSoftwareStructure-Activity RelationshipJournal ArticleResearch Support, U.S. Gov't, Non-P.H.S.Research Support, U.S. Gov't, P.H.S.

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H S Rosenkranz, G Klopman. 1988. CASE, the computer-automated structure evaluation method, correctly predicts the low mutagenicity for Salmonella of nitrated cyclopenta-fused polycyclic aromatic hydrocarbons.. https://doi.org/10.1016/0027-5107(88)90234-5

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