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Topological influences on the carcinogenicity of aromatic hydrocarbons. II. Substituent effects
Author(s) -
Seybold Paul G.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560240713
Subject(s) - substituent , carcinogen , chemistry , topology (electrical circuits) , graph , context (archaeology) , aromaticity , stereochemistry , computational chemistry , molecule , organic chemistry , mathematics , combinatorics , biology , paleontology
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.