4-(phenylazo)benzene-1,3-diamine

Skin sensitisation

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

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

Test material information

Constituent 1

Reference substance name:

4-(phenylazo)benzene-1,3-diamine

EC Number:

207-803-7

EC Name:

4-(phenylazo)benzene-1,3-diamine

Cas Number:

495-54-5

Molecular formula:

C12H12N4

IUPAC Name:

4-(phenylazo)benzene-1,3-diamine

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 chemical

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.