Table 5.

Concentration of double quinone reductase (QR) in Hepa 1clc7 cells, glutathione reactivity (k_app), in vivo oral or ipLD₅₀ (mouse) and NMR chemical shifts for reactive acrylates.

Name	Acrylate	Concentration of QR	kapp	Reported oral-LD50, (mg kg−1)	NMR chemical shift h
	Structure	(mM) a	(M−1min−1) b	(ipLD50, mol kg−1) c	δHa(δCβ), ppm
MA	CH2=CHCOOCH3	20	41.8	857 (5.5) d	5.825(130.56)
MMA	CH2=C(CH3)COOCH3	I	16.8	5,197 (10.3) d	5.555(125.23)
Acrolein	CH2=CHCHO	130	94.6	40 (0.5) e	6.495(137.57)
Acrylonitrile	CH2=CHC≡N	50	91.4	27 (0.8) f	6.083(137.14)
Acrylamide	CH2=CHCONH2	I	17.9	107 (8.4) g	5.700(127.38)

^aTaken from Talalay et al. [25]. I, inactive, <20% increase in specific activity at 200 mM;

^bCalculated using the QSPR 1;

^cCalculated using the QSAR 3;

^dTaken from Reference [2];

^eTaken from Reference [26];

^fTaken from Reference [27];

^gTaken from Reference [28];

^hTaken from Hatada et al. [18].