Registration Dossier

Administrative data

Endpoint:
skin sensitisation: in vivo (non-LLNA)
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]: Weak sensitizer; Estimation for S M W N 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:
other: Estimated data
Principles of method if other than guideline:
The prediction is done by using QSAR Toolbox Version 3.1
GLP compliance:
no
Type of study:
guinea pig maximisation test

Test material

Reference
Name:
Unnamed
Type:
Constituent
Details on test material:
SMILES:c1(N)cc(N{+}(.Cl{-})=C(N)O)ccc1

In vivo test system

Test animals

Species:
guinea pig
Strain:
not specified
Sex:
not specified

Study design: in vivo (non-LLNA)

Induction
Route:
other: unspecified
Vehicle:
no data
Challenge
Route:
other: no data
Vehicle:
no data

Results and discussion

In vivo (non-LLNA)

Results
Reading:
1st reading
Group:
test group
Clinical observations:
Weak-sensitizer
Remarks on result:
other: Reading: 1st reading. Group: test group. Clinical observations: Weak-sensitizer.

Any other information on results incl. tables






The prediction was based on dataset comprised from the following descriptors: "S M W N"
Estimation method: Takes highest mode value from the 5 nearest neighbours
Domain  logical expression:Result: In Domain

(((((("a" and "b" )  and "c" )  and ("d" and ( not "e") )  )  and ("f" and ( not "g") )  )  and "h" )  and ("i" and "j" )  )

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"

Referential boundary: The target chemical should be classified as High (Class III) by Toxic hazard classification by Cramer (original)

Domain logical expression index: "c"

Similarity boundary:Target: c1(N)cc(N{+}(.Cl{-})=C(N)O)ccc1
Threshold=20%,
Dice(Atom centered fragments)

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Group 14 - Carbon C AND Group 15 - Nitrogen N AND Group 16 - Oxygen O AND Group 17 - Halogens Cl AND Group 17 - Halogens F,Cl,Br,I,At by Chemical elements

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Group 16 - Sulfur S by Chemical elements

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Primary aromatic amine, hydroxyl amine and its derived esters by in vivo mutagenicity (Micronucleus) alerts by ISS

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Aromatic diazo OR Aromatic mono- and dialkylamine OR H-acceptor-path3-H-acceptor OR Nitro-aromatic OR Quinones by in vivo mutagenicity (Micronucleus) alerts by ISS

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Very fast by Bioaccumulation - metabolism half-lives

Domain logical expression index: "i"

Parametric boundary:The target chemical should have a value of logP Multicase which is >= 0.0386

Domain logical expression index: "j"

Parametric boundary:The target chemical should have a value of logP Multicase which is <= 1.45

Applicant's summary and conclusion

Interpretation of results:
not sensitising
Remarks:
Migrated information Criteria used for interpretation of results: EU
Conclusions:
According to the quantitative structure activity relationship model prediction, (3-aminophenyl)uronium chloride was predicted as a weak- sensitizer to guinea pig skin by Guinea pig maximisation test. Howevwer, the sensitization potential was not considered strong enough for classifying the chemical as a skin sensitizer.
Executive summary:

According to the quantitative structure activity relationship model prediction, (3-aminophenyl)uronium chloride was predicted as a weak- sensitizer to guinea pig skin by Guinea pig maximisation test. Howevwer, the sensitization potential was not considered strong enough for classifying the chemical as a skin sensitizer.