Pyriminoizodiamines isomers

In Sect. 2 we present an overview of descriptors and computational techniques. The discussion is focused on these descriptors that are often used in models treating the mutagenicity of amines. An extensive comment is dedicated to the quantum chemical descriptors. Orbital energies, particularly Ehomo and Elumo, are important descriptors measuring the ability of molecules to accept or donate electrons. In Sects. 3 and 4 two case studies are presented. The first study is on a set of 12 pyriminoizodiamine isomers and the second on a diverse set of 95 aromatic and heteroaromatic amines. In Sect. 5 we introduce the OECD principles for validation of (Q)SAR models used for regulatory purposes. 

During the cooking processes, numerous genotoxic heterocyclic amines are created and some of them have been found in rodent bioassays to be carcinogenic [68]. Felton et al. [69] report the data for a set of 12 pyriminoizodiamine isomers, which are shown in Table 1. The mutagenic potencies, which are reported for ten isomers, were determined for two strains of Salmonella ty-phimurium, YG1024 and TA98 and are expressed as number of revertants per... 

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