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. 2023 Dec 11;37(1):16–19. doi: 10.1021/acs.chemrestox.3c00292

Table 2. Estimated Rate Constants for Cinnamyl Sulfate and Predicted LLNA Potency for Cinnamyl Alcohol Based on Its In Cutaneo Activation to Cinnamyl Sulfate.

Assumed Eact (kcal/mol) for SLS Estimated logk (k in s–1 M–1) for cinnamyl sulfate Predicted EC3 (%) based on logP range 1.45–1.95
16 –4.1 50–70
15 –3.8 35–48
14 –3.6 25–34
13 –3.4 17–23
12 –3.2 12–16
Experimental LLNA EC3 for cinnamyl alcohol6 21