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. 2022 Mar 12;31(4):483–495. doi: 10.1007/s10068-022-01041-y

Table 3.

Synthetic flavors found to be active in the predictive models and their corresponding Cramer classes predicted by the Toxtree software

Name of compound Structure Cramer classa
Class I Class II Class III
Indole graphic file with name 10068_2022_1041_Figm_HTML.gif ✓
Pyrrole graphic file with name 10068_2022_1041_Fign_HTML.gif ✓
Butyl anthranilate graphic file with name 10068_2022_1041_Figo_HTML.gif ✓
Linalyl anthranilate graphic file with name 10068_2022_1041_Figp_HTML.gif ✓
(+)-Cedrol graphic file with name 10068_2022_1041_Figq_HTML.gif ✓
Geranyl tiglate graphic file with name 10068_2022_1041_Figr_HTML.gif ✓
Allyl Ionone graphic file with name 10068_2022_1041_Figs_HTML.gif ✓
Bis(2-methyl-3-furyl)disulfide graphic file with name 10068_2022_1041_Figt_HTML.gif ✓
(3aR)-(+)-Sclareolide graphic file with name 10068_2022_1041_Figu_HTML.gif ✓
Maltol isobutyrate graphic file with name 10068_2022_1041_Figv_HTML.gif ✓
Cedr-8(15)-en-4-ol graphic file with name 10068_2022_1041_Figw_HTML.gif ✓
2’-Aminoacetophenone graphic file with name 10068_2022_1041_Figx_HTML.gif ✓
Patchouli alcohol graphic file with name 10068_2022_1041_Figy_HTML.gif ✓
Elemol graphic file with name 10068_2022_1041_Figz_HTML.gif ✓
Dibenzyl disulfide graphic file with name 10068_2022_1041_Figaa_HTML.gif ✓
Difurfuryl disulfide graphic file with name 10068_2022_1041_Figab_HTML.gif ✓
2-Furfurylthio-3-methylpyrazine graphic file with name 10068_2022_1041_Figac_HTML.gif ✓
Furfuryl-2-methyl-3-furyl disulfide graphic file with name 10068_2022_1041_Figad_HTML.gif ✓
8,8-diethoxy-2,6-dimethyl-2-Octanol graphic file with name 10068_2022_1041_Figae_HTML.gif ✓
Viridiflorol graphic file with name 10068_2022_1041_Figaf_HTML.gif ✓
Caryolan-1-ol graphic file with name 10068_2022_1041_Figag_HTML.gif ✓
L-Methionylglycine graphic file with name 10068_2022_1041_Figah_HTML.gif ✓

aCramer classes are defined as follows:

Class I: Chemical structures with small potential of oral toxicity (low class)

Class II: Chemical structures that are more potentially toxic than Class I substances, but without typical structures suggestive of toxicity (intermediate class)

Class III: Chemical structures that have no solid evidence of safety or may even have functional groups that suggest strong toxicity or reactivity (high class)