Registration Dossier

Toxicological information

Skin sensitisation

Currently viewing:

Administrative data

Endpoint:
skin sensitisation: in vivo (non-LLNA)
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
Justification for type of information:
Data is predicted by OECD QSAR Toolbox version 3.4. The supporting QMRF report has been attached

Data source

Reference
Reference Type:
other: Predicted data
Title:
Estimation for Skin Sensitisation for CAS 495-54-5
Author:
Sustainability Support Services (Europe) AB
Year:
2017
Bibliographic source:
OECD QSAR Toolbox version 3.4

Materials and methods

Test guideline
Qualifier:
according to
Guideline:
other: as mentioned below
Principles of method if other than guideline:
Data is predicted by OECD QSAR Toolbox version 3.4 with logPow as the primary descriptor
GLP compliance:
not specified

Test material

Reference
Name:
Unnamed
Type:
Constituent
Details on test material:
SMILES:Nc1ccc(N=Nc2ccccc2)c(N)c1

In vivo test system

Test animals

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

Study design: in vivo (non-LLNA)

Induction
Adequacy of induction:
other: not specified
Challenge
Adequacy of challenge:
other: not specified
No. of animals per dose:
not specified
Details on study design:
not specified
Challenge controls:
not specified
Positive control substance(s):
not specified

Results and discussion

In vivo (non-LLNA)

Results
Key result
Group:
test group
No. with + reactions:
0
Clinical observations:
no sensitisation effects estimated
Remarks on result:
no indication of skin sensitisation

Any other information on results incl. tables

The prediction was based on dataset comprised from the following descriptors: "Skin Sensitisation"
Estimation method: Takes highest mode value from the 6 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 ( not "m") )  )  and ("n" and "o" )  )

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 SN1 AND SN1 >> Nitrenium Ion formation AND SN1 >> Nitrenium Ion formation >> Aromatic azo AND SN1 >> Nitrenium Ion formation >> Primary aromatic amine by DNA binding by OECD

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Strong binder, NH2 group by Estrogen Receptor Binding

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as AN2 AND AN2 >> Michael-type addition to quinoid structures  AND AN2 >> Michael-type addition to quinoid structures  >> Substituted Anilines by Protein binding by OASIS v1.4

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Anilines (amino-meta) AND Anilines (Unhindered) by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as SN1 AND SN1 >> Nitrenium Ion formation AND SN1 >> Nitrenium Ion formation >> Aromatic azo AND SN1 >> Nitrenium Ion formation >> Primary aromatic amine by DNA binding by OECD

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> Direct Addition of an Acyl Halide OR Acylation >> Direct Addition of an Acyl Halide >> Alkyl carbamyl halides OR Michael addition OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Hydroquinones OR No alert found OR SN1 >> Nitrenium Ion formation >> Aromatic nitro OR SN1 >> Nitrenium Ion formation >> Tertiary aromatic amine by DNA binding by OECD

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Strong binder, NH2 group by Estrogen Receptor Binding

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Moderate binder, NH2 group by Estrogen Receptor Binding

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Strong binder, NH2 group by Estrogen Receptor Binding

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Non binder, impaired OH or NH2 group by Estrogen Receptor Binding

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Strong binder, NH2 group by Estrogen Receptor Binding

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Weak binder, NH2 group by Estrogen Receptor Binding

Domain logical expression index: "n"

Parametric boundary:The target chemical should have a value of log Kow which is >= 0.664

Domain logical expression index: "o"

Parametric boundary:The target chemical should have a value of log Kow which is <= 6.5

Applicant's summary and conclusion

Interpretation of results:
other: Negative
Conclusions:
The test substance 4-(phenylazo)benzene-1,3-diamine (CAS No: 495-54-5) is estimated to be not sensitising to skin of Guinea pigs, by OECD QSAR toolbox.
Executive summary:

The skin sensitisation potential for test chemical 4-(phenylazo)benzene-1,3-diamine (CAS No: 495-54-5) is estimated using OECD QSAR toolbox version 3.4 with logPow as the primary descriptor. The test substance is estimated show no sensitising effects to skin of guinea pig. Based on the estimated result, 4-(phenylazo)benzene-1,3-diamine (CAS No: 495-54-5)) can be considered to be not snesitising to skin and can be classified under the category “Not classified”as per CLP regulation.