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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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:
acute toxicity: oral
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]: 2.68E3 mg/kg bw; Estimation for LD50 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:
equivalent or similar to guideline
Guideline:
other: OECD Guideline 401 (Acute Oral Toxicity)
Principles of method if other than guideline:
Prediction is done using QSAR Toolbox version 3.1
GLP compliance:
no
Test type:
standard acute method

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:
rat
Strain:
New Zealand White
Sex:
male/female

Administration / exposure

Route of administration:
oral: gavage
Vehicle:
not specified
No. of animals per sex per dose:
5 animals per sex per dose

Results and discussion

Effect levels
Sex:
male/female
Dose descriptor:
LD50
Effect level:
2 680.05 mg/kg bw
Based on:
test mat.

Any other information on results incl. tables






The prediction was based on dataset comprised from the following descriptors: LD50
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 Anilines (Acute toxicity) by US-EPA New Chemical Categories

Domain logical expression index: "b"

Similarity boundary:Target: c1(N)cc(N{+}(.Cl{-})=C(N)O)ccc1
Threshold=40%,
Dice(Atom centered fragments)

Domain logical expression index: "c"

Parametric boundary:The target chemical should have a value of logP Multicase which is >= -0.302

Domain logical expression index: "d"

Parametric boundary:The target chemical should have a value of logP Multicase which is <= 1.83

Applicant's summary and conclusion

Interpretation of results:
not classified
Remarks:
Migrated information Criteria used for interpretation of results: EU
Conclusions:
The acute oral median lethal dose (LD50) of (3-aminophenyl)uronium chloride in Rat (Wistar) was estimated to be 2680.05 mg/kg bw. This value indicates that (3-aminophenyl)uronium chloride does not exhibits acute toxicity by the oral route in accordance to the criteria laid down by the CLP regulation.
Executive summary:

The acute oral median lethal dose (LD50) of (3-aminophenyl)uronium chloride in Rat (Wistar) was estimated to be 2680.05 mg/kg bw. This value indicates that (3-aminophenyl)uronium chloride does not exhibits acute toxicity by the oral route in accordance to the criteria laid down by the CLP regulation.