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Administrative data

Endpoint:
skin sensitisation
Remarks:
in vivo
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Data is from QSAR Toolbox version 3.3
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other: Predicted data
Title:
[R]: Not sensitising; Estimation for S W A N for CAS 90-41-5
Author:
Sustainability Support Services (Europe) AB
Year:
2015
Bibliographic source:
SSS QSAR Prediction Team

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
other: The prediction is done using QSAR Toolbox version 3.3
Principles of method if other than guideline:
The prediction is done using QSAR Toolbox version 3.3
GLP compliance:
not specified
Type of study:
not specified

Test material

Constituent 1
Chemical structure
Reference substance name:
Biphenyl-2-ylamine
EC Number:
201-990-9
EC Name:
Biphenyl-2-ylamine
Cas Number:
90-41-5
Molecular formula:
C12H11N
IUPAC Name:
[1,1'-biphenyl]-2-amine
Details on test material:
- Name of test material (as cited in study report): biphenyl-2-ylamine
- Molecular formula (if other than submission substance): C12-H11-N
- Molecular weight (if other than submission substance): 169.226 g/mol
- Substance type: Organic
- SMILES: Nc1ccccc1-c1ccccc1
- Physical state: colourless to purple

In vivo test system

Test animals

Species:
other: human and Guinea pig
Strain:
not specified
Sex:
not specified

Study design: in vivo (non-LLNA)

Induction
Concentration / amount:
no data
Challenge
Concentration / amount:
no data
No. of animals per dose:
no data
Details on study design:
no data
Challenge controls:
no data
Positive control substance(s):
not specified

Results and discussion

In vivo (non-LLNA)

Results
Group:
test chemical
Clinical observations:
The substance is estimated to be a negative sensitiser
Remarks on result:
other: Group: test group. Clinical observations: The substance is estimated to be a negative sensitiser.

Any other information on results incl. tables






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

((((("a" or "b" or "c" or "d" or "e" )  and ("f" and ( not "g") )  )  and ("h" and ( not "i") )  )  and ("j" and ( not "k") )  )  and ("l" and "m" )  )

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 Aniline AND Aryl AND Biphenyl by Organic Functional groups

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Aniline AND Biphenyl AND Overlapping groups by Organic Functional groups (nested)

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Aliphatic Nitrogen, one aromatic attach [-N] AND Aromatic Carbon [C] AND Olefinic carbon [=CH- or =C<] by Organic functional groups (US EPA)

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Amine AND Aromatic compound AND Primary amine AND Primary aromatic amine by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS v.1.3

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Radical OR Radical >> Radical mechanism via ROS formation (indirect) OR Radical >> Radical mechanism via ROS formation (indirect) >> Nitroaniline Derivatives OR Radical >> Radical mechanism via ROS formation (indirect) >> Single-Ring Substituted Primary Aromatic Amines OR SN1 OR SN1 >> Nucleophilic attack after metabolic nitrenium ion formation OR SN1 >> Nucleophilic attack after metabolic nitrenium ion formation >> Single-Ring Substituted Primary Aromatic Amines OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation >> Nitroaniline Derivatives by DNA binding by OASIS v.1.3

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as No alert found by Protein binding by OASIS v1.3

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> Ester aminolysis OR Acylation >> Ester aminolysis >> Amides OR SN2 OR SN2 >> Nucleophilic substitution on heteroarene sulfenamides OR SN2 >> Nucleophilic substitution on heteroarene sulfenamides >> Heteroarene sulfenamides  by Protein binding by OASIS v1.3

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as No alert found by Protein binding alerts for Chromosomal aberration by OASIS v1.1

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as AN2 OR AN2 >> Michael addition to the quinoid type structures OR AN2 >> Michael addition to the quinoid type structures >> N-Subsituted Aromatic Amines by Protein binding alerts for Chromosomal aberration by OASIS v1.1

Domain logical expression index: "l"

Parametric boundary:The target chemical should have a value of log Kow which is >= 2.78

Domain logical expression index: "m"

Parametric boundary:The target chemical should have a value of log Kow which is <= 3.99

Applicant's summary and conclusion

Interpretation of results:
not sensitising
Remarks:
Migrated information Criteria used for interpretation of results: EU
Conclusions:
The substance biphenyl-2-ylamine is estimated to be non-sensitizing to skin of human and Guinea pig
Executive summary:

The skin sensitisation effect of biphenyl-2-ylamine was estimated using QSAR Toolboox version 3.3

The test substance biphenyl-2-ylamine was estimated to be non-sensitising to skin of human and Guinea pig. Considering the CLP criteria for classification of substances, it is concluded that biphenyl-2-ylamine is likely to be classified as not sensitizing to the human and Guinea pig skin.

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