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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Administrative data

Endpoint:
skin 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]: 1.91; Estimation for Primary Irritation Index for CAS 59690-88-9
Author:
Sustainability Support Services (Europe) AB
Year:
2013
Bibliographic source:
QSAR Toolbox version 3.1

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
other: OECD Guideline 404 (Acute dermal irritation / corrosion)
Principles of method if other than guideline:
Prediction is done using QSAR Toolbox version 3.1
GLP compliance:
no

Test material

Constituent 1
Chemical structure
Reference substance name:
(3-aminophenyl)uronium chloride
EC Number:
261-858-1
EC Name:
(3-aminophenyl)uronium chloride
Cas Number:
59690-88-9
Molecular formula:
C7H9N3O.ClH
IUPAC Name:
(NZ)-3-amino-N-[amino(hydroxy)methylidene]anilinium chloride
Details on test material:
SMILES:c1(N)cc(N{+}(.Cl{-})=C(N)O)ccc1

Test animals

Species:
rabbit
Strain:
not specified

Test system

Type of coverage:
other: occlusive
Preparation of test site:
not specified
Vehicle:
not specified

Results and discussion

In vivo

Results
Irritation parameter:
other: Primary irritation index(PII)
Basis:
mean
Score:
1.91
Reversibility:
no data
Remarks on result:
other: The PDII score indicates the chemical to be a slight skin irritant

Any other information on results incl. tables






The prediction was based on dataset comprised from the following descriptors: "Primary Irritation Index"
Estimation method: Takes average value from the 6 nearest neighbours
Domain  logical expression:Result: In Domain

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

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Aromatic amines by Skin irritation/corrosion Inclusion rules by BfR

Domain logical expression index: "b"

Similarity boundary:Target: c1(N)cc(N{+}(.Cl{-})=C(N)O)ccc1
Threshold=30%,
Dice(Atom centered fragments)

Domain logical expression index: "c"

Parametric boundary:The target chemical should have a value of logP Multicase which is >= -2.69

Domain logical expression index: "d"

Parametric boundary:The target chemical should have a value of logP Multicase which is <= 2.53

Applicant's summary and conclusion

Interpretation of results:
not classified
Remarks:
Migrated information Criteria used for interpretation of results: EU
Conclusions:
The primary irritation index on rabbit for (3-aminophenyl)uronium chloride is estimated to be 1.91. Based on this value, it can be estimated that(3-aminophenyl)uronium chloride exhibits slight irritation potential to rabbit skin. However, the PDII score is not considered high enough for classification of the chemical as a skin irritant. Thus, the chemical (3-aminophenyl)uronium chloride is not considered to be a skin irritant.
Executive summary:

The primary irritation index on rabbit for (3-aminophenyl)uronium chloride is estimated to be 1.91. Based on this value, it can be estimated that(3-aminophenyl)uronium chloride exhibits slight irritation potential to rabbit skin. However, the PDII score is not considered high enough for classification of the chemical as a skin irritant. Thus, the chemical (3-aminophenyl)uronium chloride is not considered to be a skin irritant.