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Toxicological information

Skin irritation / corrosion

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Administrative data

Endpoint:
skin 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 "Primary Irritation Index" 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
Guideline:
other: other guideline:;OECD Guideline 404 (Acute dermal irritation / corrosion)
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

Species:
rabbit

Test system

Type of coverage:
other: no data;occlusive;semiocclusive

Results and discussion

In vivo

Results
Irritation parameter:
other: Primary Irritation Index
Basis:
mean
Score:
0.914
Reversibility:
no data
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: "Primary Irritation Index"
Estimation method: Taking average value from the 7 nearest neighbours
Domain logical expression:Result: In Domain

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

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"

Similarity boundary:Target: C(=O)(O)c1cc(C(=O)OC)cc(N(=O)=O)c1
Threshold=60%,
Dice(Atom pairs)

Domain logical expression index: "c"

Parametric boundary:The target chemical should have a value of log Kow which is >= 0.951

Domain logical expression index: "d"

Parametric boundary:The target chemical should have a value of log Kow which is <= 2.07

Applicant's summary and conclusion

Interpretation of results:
not irritating
Remarks:
Migrated information Criteria used for interpretation of results: EU
Conclusions:
The Primary irritation index for methyl 5-nitrohydrogen.isophthalate is found to be 0.914. Since the value of PII is in between below 0.99 so it can be concluded that is substnace is bearly irritating to skin.

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