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Toxicological information

Eye irritation

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Administrative data

Endpoint:
eye irritation, other
Type of information:
migrated information: read-across from supporting substance (structural analogue or surrogate)
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: The target chemical should be classified as Bicycloheptane AND Bridged-ring carbocycles AND Cycloalkane AND Cycloketone AND Methyl by Organic Functional groups (extended) .

Data source

Reference
Reference Type:
other:
Title:
No information
Year:
2012
Bibliographic source:
QSAR toolbox v3.0

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
other: read-across
GLP compliance:
no

Test material

Constituent 1
Reference substance name:
Methylcyclopentane
EC Number:
202-503-2
EC Name:
Methylcyclopentane
Cas Number:
96-37-7
IUPAC Name:
methylcyclopentane
Constituent 2
Reference substance name:
2-methylpentane
EC Number:
203-523-4
EC Name:
2-methylpentane
Cas Number:
107-83-5
IUPAC Name:
2-methylpentane
Constituent 3
Reference substance name:
2,6-dimethylheptan-4-one
EC Number:
203-620-1
EC Name:
2,6-dimethylheptan-4-one
Cas Number:
108-83-8
IUPAC Name:
2,6-dimethylheptan-4-one
Constituent 4
Reference substance name:
3,3-dimethylpentane
EC Number:
209-230-8
EC Name:
3,3-dimethylpentane
Cas Number:
562-49-2
IUPAC Name:
3,3-dimethylpentane
Constituent 5
Reference substance name:
3-methylhexane
EC Number:
209-643-3
EC Name:
3-methylhexane
Cas Number:
589-34-4
IUPAC Name:
3-methylhexane
Constituent 6
Reference substance name:
Methyl pivalate
EC Number:
209-959-1
EC Name:
Methyl pivalate
Cas Number:
598-98-1
IUPAC Name:
methyl pivalate
Constituent 7
Reference substance name:
Heptan-2-one
EC Number:
203-767-1
EC Name:
Heptan-2-one
Cas Number:
110-43-0
IUPAC Name:
heptan-2-one
Constituent 8
Reference substance name:
4-methylpentan-2-one
EC Number:
203-550-1
EC Name:
4-methylpentan-2-one
Cas Number:
108-10-1
IUPAC Name:
4-methylpentan-2-one
Constituent 9
Chemical structure
Reference substance name:
Butanone
EC Number:
201-159-0
EC Name:
Butanone
Cas Number:
78-93-3
Molecular formula:
C4H8O
IUPAC Name:
butan-2-one
Constituent 10
Reference substance name:
Dodecane
EC Number:
203-967-9
EC Name:
Dodecane
Cas Number:
112-40-3
IUPAC Name:
dodecane
Details on test material:
NO. CAS Molecular formular Molecular weight Smiles notation: Descriptor(s) Endpoint(s)
log Kow MMAS
1 96-37-7 C6H12 84.16 CC1CCCC1 3.10 3.70
2 107-83-5 C6H14 86.18 CCCC(C)C 3.21 2.00
3 108-83-8 C9H18O 142.24 CC(C)CC(=O)CC(C)C 2.56 0.700
4 562-49-2 C7H16 100.2 CC(C)(CC)CC 3.67 0.00
5 589-34-4 C7H16 100.2 CCCC(C)CC 3.71 0.700
6 598-98-1 C6H12O2 116.16 COC(=O)C(C)(C)C 1.74 2.70
7 110-43-0 C7H14O 114.19 CCCCCC(=O)C 1.73 10.5
8 108-10-1 C6H12O 100.16 CC(C)CC(=O)C 1.16 16.3
9 78-93-3 C4H8O 72.11 CCC(=O)C 0.256 4.80
10 112-40-3 C12H26 170.33 CCCCCCCCCCCC 6.23 50.0

Results and discussion

In vivo

Results
Irritation parameter:
maximum mean total score (MMTS)
Basis:
mean
Score:
1.43
Remarks on result:
other: no data for time point

Applicant's summary and conclusion

Interpretation of results:
not irritating
Remarks:
Migrated information

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