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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Toxicological information

Eye irritation

Currently viewing:

Administrative data

Endpoint:
eye irritation: in vivo
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other: Predicted data
Title:
R: QSAR Toolbox 2.3.0.1132 prediction for MMAS read across evaluation for 89-62-3
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:
Principles of method if other than guideline:
Prediction is done using QSAR Toolbox version 2.3.
GLP compliance:
no

Test material

Constituent 1
Chemical structure
Reference substance name:
2-nitro-p-toluidine
EC Number:
201-924-9
EC Name:
2-nitro-p-toluidine
Cas Number:
89-62-3
Molecular formula:
C7H8N2O2
IUPAC Name:
4-methyl-2-nitroaniline
Details on test material:
- Name of test material: 2-nitro-p-toluidine
- Molecular formula: C7H8N2O2
- Molecular weight: 152.15
- Substance type: organic

SMILES:c1(N)c(N(=O)=O)cc(C)cc1

Test animals / tissue source

Species:
rabbit
Strain:
not specified

Test system

Vehicle:
not specified
Controls:
not specified

Results and discussion

In vivo

Results
Irritation parameter:
other: MMAS(modified maximum average score (MMAS))
Basis:
mean
Score:
20.4
Remarks on result:
other: Not irritating

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 ( not "b") ) and "c" ) and ("d" and "e" ) )

Domain logical expression index: "a"

Similarity boundary:Target: c1(N)c(N(=O)=O)cc(C)cc1
Threshold=50%,
Dice(Atom pairs)

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Group All log Kow < -3.1 OR Group All Melting Point > 200 C OR Group C Melting Point > 55 C by Eye irritation/corrosion Exclusion rules by BfR

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as No superfragment by Superfragments

Domain logical expression index: "d"

Parametric boundary:The target chemical should have a value of log Kow which is >= 2.31

Domain logical expression index: "e"

Parametric boundary:The target chemical should have a value of log Kow which is <= 2.81

Applicant's summary and conclusion

Interpretation of results:
not irritating
Remarks:
Migrated information Criteria used for interpretation of results: EU
Conclusions:
By Modified maximum average score (MMAS) from QSAR eye irritation score of 2-nitro-p-toluidine estimated as 20.4. This score indicates that 2-nitro-p-toluidine is not irritating to the eye of rabbit.(as the criteria MMAS <25 is not irritating).
Executive summary:

By Modified maximum average score (MMAS) from QSAR eye irritation score of 2-nitro-p-toluidine estimated as 20.4. This score indicates that 2-nitro-p-toluidine is not irritating to the eye of rabbit.(as the criteria MMAS <25 is not irritating).