Table 2. Aldehyde Toxicants.

aldehyde (scis)	ω (eV)	log ka (GSH)	log LC50a
acrolein CH2=CHCHO	3.82	2.64	1.60
monosubstitutedb RCH=CHCHO	3.54	1.81	2.25
citral C6H11(CH3)C=CHCHO	3.38	0.29	2.35

^aData are used with permission from ref (66). Copyright 2008 John Wiley & Sons Ltd. log k (GSH) = second-order rate constant for the reaction of selected aldehydes with glutathione (GSH); log LC₅₀ = aldehyde concentration that produces 50% hepatocyte death at 2 h.

^bMean values, n = 7 (see Table 3). For each aldehyde, respective orbital energies (E_LUMO and E_HOMO) were obtained from ground state equilibrium geometries with DF B3LYP6-31G* in water from 6-31G* initial geometries and were used to calculate the electrophilic index (ω) as described in LoPachin et al.²⁶