A Hierarchal QSAR Molecular Structure Calculator Applied to a Carcinogenic Nitrosamine Data Base
B. PETIT, Rudolph Potenzone, Antony J. Hopfinger, G. Klopman, M. SHAPIRO · ACS symposium series · 1979
Lijinsky and coworkers ( 1 ) have reported a data base containing two quantitative measures of carcinogenic potency for a set of nitrosamines. The first carcinogenic measure, TD50, is the average time, in weeks, for 50% of a set of Sprague-Dawley rats to die relative to a control set of equal population. An upper limit of 100 weeks has been placed on each experiment. The second measure is an overall assessment of relative carcinogenicity, RC, based upon observations made over the course of the experiments. RC is recorded on a discrete scale of 0 to 4 with zero being "noncarcinogenic" and four being "extremely carcinogenic". Exposure to the nitrosamine was achieved by placing a fixed dosage in the animal's drinking water. The sites of tumor formation were recorded for each compound tested. For specific testing details see Lijinsky and Taylor reports 2-4. It is to be emphasized that this data base was