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Toxicological information

Eye irritation

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Administrative data

Endpoint:
eye irritation: in vivo
Type of information:
migrated information: read-across based on grouping of substances (category approach)
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)

Data source

Reference
Reference Type:
other: Predicted data
Title:
R: QSAR Toolbox 2.3.0.1132 prediction for MMAS read across evaluation for 1955-46-0
Author:
Sustainability Support Services (Europe) AB
Year:
2012
Bibliographic source:
QSAR Toolbox version 2.3

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
other: estimated data
Principles of method if other than guideline:
On the basis of priciples of QSAR the prediction has been done as suggested by ECHA
GLP compliance:
not specified

Test material

Constituent 1
Chemical structure
Reference substance name:
Methyl 5-nitrohydrogen.isophthalate
EC Number:
217-793-6
EC Name:
Methyl 5-nitrohydrogen.isophthalate
Cas Number:
1955-46-0
Molecular formula:
C9H7NO6
IUPAC Name:
3-(methoxycarbonyl)-5-nitrobenzoic acid
Details on test material:
SMILES:C(=O)(O)c1cc(C(=O)OC)cc(N(=O)=O)c1

Test animals / tissue source

Species:
rabbit

Results and discussion

In vivo

Results
Irritation parameter:
other: MMAS
Basis:
mean
Score:
25.1
Reversibility:
not specified
Remarks on result:
other: other details not available

Any other information on results incl. tables

The prediction was based on dataset comprised from the following descriptors: MMAS
Estimation method: Taking average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain

("a" and ("b" and "c" ) )

Domain logical expression index: "a"

Similarity boundary:Target: C(=O)(O)c1cc(C(=O)OC)cc(N(=O)=O)c1
Threshold=50%,
Dice(Atom pairs)

Domain logical expression index: "b"

Parametric boundary:The target chemical should have a value of log Kow which is >= 0.941

Domain logical expression index: "c"

Parametric boundary:The target chemical should have a value of log Kow which is <= 2.61

Applicant's summary and conclusion

Interpretation of results:
other: minimally irritating
Remarks:
Criteria used for interpretation of results: EU
Conclusions:
The MMAS score for eye irritation is 25 and since the value is less than ____ and it can be concluded that methyl 5-nitrohydrogen.isophthalate is not irritating to eyes.