Skip to main content

Table 7 Ames positive chemicals, but predicted as negative by StarDrop NIHS 834_67 (False negative)

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

429

menthone

89–80-5

Ketones

DEREK: INACTIVE

CASE Ultra: Known Negative

2

656

trans-cinnamaldehyde

104–55-2

Aromatic aldehydes

DEREK: PLAUSIBLE

CASE Ultra: Known Positive

3

728

raspberry ketone

5471-51-2

Ketones

DEREK: INACTIVE

CASE Ultra: Negative

4

767

2,6-dimethylpyrazine

108–50-9

Newly designated flavors

DEREK: INACTIVE

CASE Ultra: Known Positive

5

820

4-phenyl-3-buten-2-one

122–57-6

Ketones

DEREK: INACTIVE

CASE Ultra: Known Positive

6

1208

4-methyl-2-pentenal

5362-56-1

Aliphatic higher aldehydes

DEREK: PLAUSIBLE

CASE Ultra: Positive

7

1346

cadinene (mixture of isomers)

29,350–73-0

Terpene hydrocarbons

DEREK: INACTIVE

CASE Ultra: Known Negative

8

1503

2-Furyl methyl ketone

1192–62-7

Ketones

DEREK: EQUIVOCAL

CASE Ultra: Known Positive

9

S-methyl methanethiosulfonate

2949-92-0

Esters

DEREK: INACTIVE

CASE Ultra: Out of Domain