. Author manuscript; available in PMC: 2014 May 8.

Published in final edited form as: Environ Mol Mutagen. 2013 Jul 26;54(8):629–637. doi: 10.1002/em.21795

TABLE III. Pearson Product Moment Correlation Analyses of HAA Physicochemical Parameters and the Percent Reduction of Cellular ATP per pmol HAA in CHO Cells.

Physicochemical parameters	ELUMO (r)^a	αC–X bond length (r)^b	αC–X dissociation energy (r)^b	Relative alkylation potential (S_N2) (r)^b
ATP % reduction per pmol HAA^c	−0.986	0.985	−0.935	0.999
ELUMO		− 1.000	0.981	−0.980
C–X bond length			−0.982	0.979
C–X dissociation energy				−0.922

Calculated ELUMO (energy of the lowest unoccupied molecular orbital) summarized from [Richard and Hunter, 1996].

Summarized from [Loudon, 1995].

Calculated from data presented in this study.