Quantitative explanation on structure-carcinogenic activity relationship of aromatic amines by di-region theory.
Di-region theory, the theory for the mechanism of carcinogenesis, has been extended successfully on the quantitative structure-carcinogenic activity relationship (QSCAR) of 63 aromatic amines. A quantitative equation for the QSCAR of aromatic amines has been established by the mechanism conception of the specialized di-functional alkylation between the nitrenium ion of the amino group and the epoxide of the aromatic ring. The agreement between calculation and experiment comes up to 98%. Thus, it can now express the puzzling variation of the carcinogenicity of aromatic amines, as a comprehensible structure-chemical reactivity relationship.
Dai
Q H
QH
Center for Chemistry and Bioengineering of Cancer, Beijing Polytechnic University, PRC.
Zheng
Q Y
QY
Wang
Z Y
ZY
D015073:2-Acetylaminofluorene / Q000737:chemistry; D015081:2-Naphthylamine / Q000737:chemistry; D000478:Alkylation; D000588:Amines / Q000737:chemistry*; D002273:Carcinogens / Q000737:chemistry*; D005449:Fluorenes / Q000737:chemistry; D013329:Structure-Activity Relationship; D014158:Transcription, Genetic
D000588:Amines; D002273:Carcinogens; D005449:Fluorenes; C012177:2-aminofluorene; D015073:2-Acetylaminofluorene; D015081:2-Naphthylamine