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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

View full size image

Not classified

DEREK: INACTIVE

CASE Ultra: Negative

13

2-butoxyethyl acetate

112–07-2

Esters

DEREK: INACTIVE

CASE Ultra: Negative