QSARs of aromatic amines: identification of potent carcinogens.
In previous investigations, we have developed Quantitative Structure-Activity Relationships (QSAR) models for a series of aromatic amines based on well defined physicochemical descriptors: these QSARs were aimed at: (a) describing the modulation of the carcinogenic potency among the active ones only; and (b) modeling the separation between carcinogens and non-carcinogens. In this analysis based on a larger range of chemicals, we checked and confirmed the validity and robustness of the previous models. Since the identification of high potency carcinogens (which pose the highest risk to human health) is particularly relevant to risk assessment, we also established a new QSAR model that points directly to aromatic amines likely to have high carcinogenic potency.
Franke
Rainer
R
Consulting in Drug Design GbR, Gartenweg 14, D-16348 Wandlitz OT Basdorf, Germany.
Gruska
Andreas
A
Bossa
Cecilia
C
Benigni
Romualdo
R
D000588:Amines / Q000737:chemistry* / Q000633:toxicity*; D000818:Animals; D002273:Carcinogens / Q000737:chemistry* / Q000633:toxicity*; D051379:Mice; D008962:Models, Theoretical; D021281:Quantitative Structure-Activity Relationship; D018570:Risk Assessment
D000588:Amines; D002273:Carcinogens