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Table 8 Ames negative chemicals, but predicted as positive by StarDrop NIHS 834_67 (False positive)

From: Development of a new quantitative structure–activity relationship model for predicting Ames mutagenicity of food flavor chemicals using StarDrop™ auto-Modeller™

No. JECFA No. Chemical Name CAS No. Structure Substructure Class Note
1 413 3,4-hexanedione 4437-51-8 Ketones DEREK: PLAUSIBLE
CASE Ultra: Known Positive
2 595 ethyl acetoacetate 141–97-9 Esters DEREK: INACTIVE
CASE Ultra: Known Negative
3 736 phenyl salicylate 118–55-8 Esters DEREK: INACTIVE
CASE Ultra: Known Negative
4 938 ethyl pyruvate 617–35-6 Esters DEREK: INACTIVE
CASE Ultra: Known Negative
5 1124 3-penten-2-one 625–33-2 Ketones DEREK: INACTIVE
CASE Ultra: Negative
6 1303 isoquinoline 119–65-3 Newly designated flavors DEREK: INACTIVE
CASE Ultra: Known Negative
7 1445 tetrahydrofurfuryl propionate 637–65-0 Esters DEREK: INACTIVE
CASE Ultra: Negative
8 1513 ethyl 3-(2-furyl)propanoate 10,031–90-0 Esters DEREK: INACTIVE
CASE Ultra: Negative
9 1526 O-ethyl S-(2-furylmethyl)thiocarbonate 376,595–42-5 Esters DEREK: INACTIVE
CASE Ultra: Negative
10 1592 acetamide 60–35-5 Not classified DEREK: INACTIVE
CASE Ultra: Known Negative
11 1716 dihydroxyacetone dimer 62,147–49-3 Ketones DEREK: INACTIVE
CASE Ultra: Known Positive
12 1772 N-gluconyl ethanolamine 686,298–93-1 Not classified DEREK: INACTIVE
CASE Ultra: Negative
13 2-butoxyethyl acetate 112–07-2 Esters DEREK: INACTIVE
CASE Ultra: Negative