(3-aminophenyl)uronium chloride

Endpoint summary

Key value for chemical safety assessment

Skin sensitisation

Link to relevant study records

Reference

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

Qualifier:

according to guideline

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

Species:

guinea pig

Strain:

not specified

Sex:

not specified

Route:

other: unspecified

Vehicle:

no data

Route:

other: no data

Vehicle:

no data

Reading:

1st reading

Group:

test chemical

Clinical observations:

Weak-sensitizer

Remarks on result:

other: Reading: 1st reading. Group: test group. Clinical observations: Weak-sensitizer.

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

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.

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed (not sensitising)

Additional information:

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.

Migrated from Short description of key information:
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.

Justification for selection of skin sensitisation endpoint:
Model considered relaible by OECD

Justification for classification or non-classification

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.