Core electron binding energy shifts (DeltaCEBE's) of carbon atoms calculated with the semi empirical HAM/3 method were shown to serve as a useful descriptor for SAR analysis of cytotoxicities of a series of simple phenols. Using three selected DeltaCEBE's of carbon atoms in the phenyl ring of the compounds, the compounds were well separated by a pattern recognition method such as principal component analysis. (C) 2003 Elsevier B.V. All rights reserved.664171174