Topological influences on the carcinogenicity of aromatic hydrocarbons. II. Substituent effects
Paul G. Seybold · International Journal of Quantum Chemistry · 2009
Graph-theoretical analysis reveals that topological considerations provide a helpful guide to understanding substituent effects on the carcinogenic activities of aromatic hydrocarbons. If the aromatic system is considered as a network, the influence of methyl and hydroxyl groups at positions remote from the bay region depends on whether they are at strongly or weakly connected positions. Strongly connected methyl substituents tend to enhance carcinogenic potency, whereas strongly connected phenolic groups tend to decrease it.