Aromatic nitro compounds mutagenic

Kawai A, Goto S, Matsumoto Y, et al. 1987. Mutagenicity of aliphatic and aromatic nitro compounds-industrial materials and related compounds. Japanese Journal of Industrial Health 29 34-54. 

Debnath, A.K., Hansch, C. (1992) Structure-activity relationship of genotoxic polycyclic aromatic nitro compounds. Further evidence for the importance of hydrophobicity and molecular orbital energies in genetic toxicity. Environ. Mol. Mutagen. 20, 140-144. 

G. Caliendo et al., Shape-dependent effects in a series of aromatic nitro compounds acting as mutagenic agents on S. typhimurium TA98. SAR QSAR Environ. Res. 4, 21-27 (1995)... 

Caliendo, G., Fattorusso, C., Greco, G., Novellino, E., Perissutti, E. and Santagada, V. (1995). Shape-Dependent Effects in a Series of Aromatic Nitro Compounds Acting as Mutagenic Agents on S. Typhimurium TA98. SAR QSAR Environ.Res., 4,21-27. 

Villemin, D., Cherqaoui, D. and Cense, J.-M. (1993). Neural Networks Studies. Quantitative Structure-Activity Relationship of Mutagenic Aromatic Nitro Compounds. LChim.Phys.Phys-Chim.Biol., 90,1505-1519. 

Villemin D, Cherqaoui D, Cense JM. Neural networks studies—Quantitative structure-activity relationship of mutagenic aromatic nitro compounds. J Chim Phys Phys Chim Biol 1993 90(7-8) 1505-19. 

Debnath AK, Lopez de Compadre RL, Debnath G, Shusterman AJ, Hansch C. The structure-activity relationship of mutagenic aromatic nitro compounds. Correlation with molecular orbital energies and hydrophobicity. J Med Chem 1991 34 786-797. 

Kawai, A. Goto, S. Matsumoto, Y. Matsushita, H. Mutagenicity of aliphatic and aromatic nitro compounds. Sangyo Igaku 1987, 29, 34-54 Chem. Abstr. 1987,107, 72503. 

The mutagenicity dataset of 230 aromatic and hetero-aromatic nitro compounds was also used as a test case for a molecular graph kernel by Jain, Geibel, and Wysotzki. Their kernel is based on the Schur-Hadamard inner product for a pair of molecular graphs. The leave-10%-out cross-vafidation accuracy is 92% for the set of 188 compoimds and 90% for the set of 42 compounds. The problem of computing the Schur-Hadamard inner product for a pair of graphs is NP complete, and in this paper, it was approximated with a recurrent neural network. However, these approximations are not, in general, a kernel. Moreover, for some values of the parameters that control the kernel, the calculation of an SVM solution was not possible. 

Three examples concerning toxicity of heterogeneous data sets are given below. The first [50] relates to mutagenicity to Salmonella typhimurium of aromatic and heteroaromatic nitro-compounds ... 

A.K. Debnath et al., Quantitative structure-activity relationship investigation of the role of hydrophobicity in regulating mutagenicity in the Ames test 2 Mutagenicity of aromatic and heteroaromatic nitro compounds in Salmonella typhimurium TA100. Environ. Mol. Mutagen. 19, 53-70 (1992)... 

Debnath, A.K., Compadre, R.L.L., Debnath, G., Shusterman, A.J. and Hansch, C. (1991). Structure-Activity Relationship of Mutagenic Aromatic and Heteroaromatic Nitro Compounds. Correlation with Molecular Qrbital Energies and Hydrophobicity. J.Med.Chem.,34, 787-797. 

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