Dialuminium tris[4-hydroxy-3-[(4-sulphonato-1-naphthyl)azo]naphthalenesulphonate]

Skin sensitisation

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:

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 from OECD QSAR toolbox v3.3 and the QMRF report has been attached.

Data source

Reference

Reference Type:

other: Predicted data

Title:

[R]: Negative; Estimation for Skin Sensitisation for CAS 84041-67-8

Author:

Sustainability Support Services (Europe) AB

Year:

2017

Bibliographic source:

Data is from OECD QSAR toolbox v3.3 and the QMRF report has been attached

Materials and methods

Test guideline

Qualifier:

equivalent or similar to guideline

Guideline:

OECD Guideline 406 (Skin Sensitisation)

Principles of method if other than guideline:

Prediction was done using OECD QSAR toolbox v3.3,2017

GLP compliance:

not specified

Type of study:

guinea pig maximisation test

Justification for non-LLNA method:

No data available

Test material

Test material information

Constituent 1

Reference substance name:

Dialuminium tris[4-hydroxy-3-[(4-sulphonato-1-naphthyl)azo]naphthalenesulphonate]

EC Number:

281-848-0

EC Name:

Dialuminium tris[4-hydroxy-3-[(4-sulphonato-1-naphthyl)azo]naphthalenesulphonate]

Cas Number:

84041-67-8

Molecular formula:

C20H14N2O7S2.2/3Al

IUPAC Name:

dialuminium tris[4-hydroxy-3-[(4-sulphonato-1-naphthyl)azo]naphthalenesulphonate]

Details on test material:

- Name of test material (as cited in study report): Dialuminium tris[4-hydroxy-3-[(4-sulphonato-1-naphthyl)azo]naphthalenesulphonate]
- Molecular formula (if other than submission substance): C20H14N2O7S22/3Al
- Molecular weight (if other than submission substance): 1423.3254 g/mol
- Smiles notation (if other than submission substance): Oc1c2ccccc2c(S(O)(=O)=O)cc1N=Nc1ccc(S(O)(=O)=O)c2ccccc12
- InChl (if other than submission substance): InChI=1S/3C20H14N2O7S2.2Al/c3*23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16;;/h3*1-11,23H,(H,24,25,26)(H,27,28,29);;/q;;;2*+3/p-6
- Substance type: Organic

Specific details on test material used for the study:

- Name of the test material: Dialuminium tris(4-hydroxy-3-((4-sulphonato-1-naphthyl)azo)naphthalenesulphonate)
- IUPAC name: dialuminium tris[4-hydroxy-3-[(4-sulphonato-1-naphthyl)azo]naphthalenesulphonate]
- Molecular formula: C20H14N2O7S22/3Al
- Molecular weight: 1423.3254 g/mol
- Substance type: Organic
- Smiles: c1cc2c(ccc(c2cc1)S(=O)(=O)[O-])/N=N/c3c(c4c(c(c3)S(=O)(=O)[O-])cccc4)O.c1cc2c(ccc(c2cc1)S(=O)(=O)[O-])/N=N/c3c(c4c(c(c3)S(=O)(=O)[O-])cccc4)O.c1cc2c(ccc(c2cc1)S(=O)(=O)[O-])/N=N/c3c(c4c(c(c3)S(=O)(=O)[O-])cccc4)O.[Al+3].[Al+3]

In vivo test system

Test animals

Species:

guinea pig

Strain:

Dunkin-Hartley

Sex:

male/female

Details on test animals and environmental conditions:

No data available

Study design: in vivo (non-LLNA)

No. of animals per dose:

Total:40
test group:20
Control group :20

Details on study design:

No data available

Challenge controls:

No data available

Positive control substance(s):

not specified

Study design: in vivo (LLNA)

Statistics:

No data available

Results and discussion

Positive control results:

No data available

In vivo (non-LLNA)

Results

Reading:

1st reading

Group:

test chemical

No. with + reactions:

0

Total no. in group:

20

Clinical observations:

No skin sensitization reaction was observed

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 7 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" )  and ("n" and "o" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Naphthalene sulfonic acids, condensates by OECD HPV Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Aromatic compound OR Azo compound OR Hydroxy compound OR Phenol OR Sulfonic acid OR Sulfonic acid derivative by Organic functional groups, Norbert Haider (checkmol) ONLY

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Alcohol, olefinic attach [-OH] OR Aliphatic Nitrogen, one aromatic attach [-N] OR Aromatic Carbon [C] OR Azo [-N=N-] OR Hydroxy, aromatic attach [-OH] OR Hydroxy, sulfur attach [-OH] OR Miscellaneous sulfide (=S) or oxide (=O) OR Olefinic carbon [=CH- or =C<] OR Oxygen, one aromatic attach [-O-] OR Suflur {v+4} or {v+6} OR Sulfinic acid [-S(=O)OH] OR Sulfonate, aromatic attach [-SO2-O] by Organic functional groups (US EPA) ONLY

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Azo OR Fused carbocyclic aromatic OR Overlapping groups OR Phenol OR Sulfonic acid by Organic Functional groups (nested) ONLY

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Aryl OR Azo OR Fused carbocyclic aromatic OR Naphtalene OR Phenol OR Sulfonic acid by Organic Functional groups ONLY

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 AN2 OR AN2 >>  Michael-type addition, quinoid structures OR AN2 >>  Michael-type addition, quinoid structures >> Quinoneimines OR AN2 >> Nucleophilic addition to alpha, beta-unsaturated carbonyl compounds OR AN2 >> Nucleophilic addition to alpha, beta-unsaturated carbonyl compounds >> alpha, beta-Unsaturated Aldehydes OR AN2 >> Schiff base formation OR AN2 >> Schiff base formation >> alpha, beta-Unsaturated Aldehydes OR Michael addition OR Michael addition >> Quinone type compounds OR Michael addition >> Quinone type compounds >> Quinone methides OR Non-covalent interaction OR Non-covalent interaction >> DNA intercalation OR Non-covalent interaction >> DNA intercalation >> DNA Intercalators with Carboxamide Side Chain OR Non-covalent interaction >> DNA intercalation >> Fused-Ring Primary Aromatic Amines OR Radical OR Radical >> Radical mechanism via ROS formation (indirect) OR Radical >> Radical mechanism via ROS formation (indirect) >> Fused-Ring Primary Aromatic Amines OR Radical >> Radical mechanism via ROS formation (indirect) >> Single-Ring Substituted Primary Aromatic Amines OR Radical >> ROS formation after GSH depletion OR Radical >> ROS formation after GSH depletion (indirect) OR Radical >> ROS formation after GSH depletion (indirect) >> Quinoneimines OR Radical >> ROS formation after GSH depletion >> Quinone methides OR SN1 OR SN1 >> Alkylation after metabolically formed carbenium ion species OR SN1 >> Alkylation after metabolically formed carbenium ion species >> Polycyclic Aromatic Hydrocarbon Derivatives OR SN1 >> Nucleophilic attack after metabolic nitrenium ion formation OR SN1 >> Nucleophilic attack after metabolic nitrenium ion formation >> Fused-Ring Primary Aromatic Amines OR SN1 >> Nucleophilic attack after metabolic nitrenium ion formation >> Single-Ring Substituted Primary Aromatic Amines OR SN2 OR SN2 >> Alkylation, direct acting epoxides and related after P450-mediated metabolic activation OR SN2 >> Alkylation, direct acting epoxides and related after P450-mediated metabolic activation >> Polycyclic Aromatic Hydrocarbon Derivatives OR SN2 >> Direct acting epoxides formed after metabolic activation OR SN2 >> Direct acting epoxides formed after metabolic activation >> Quinoline Derivatives OR SN2 >> SN2 at an activated carbon atom OR SN2 >> SN2 at an activated carbon atom >> Quinoline 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 DNA binding by OECD

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as 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 >> Alkyl phenols OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Arenes OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Hydroquinones OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Polycyclic (PAHs) and heterocyclic (HACs) aromatic hydrocarbons-Michael addition OR SN1 OR SN1 >> Nitrenium Ion formation OR SN1 >> Nitrenium Ion formation >> Aromatic azo OR SN1 >> Nitrenium Ion formation >> Primary aromatic amine by DNA binding by OECD

Domain logical expression index: "j"

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

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Moderate binder, NH2 group OR Moderate binder, OH grooup OR Non binder, MW>500 OR Non binder, non cyclic structure OR Non binder, without OH or NH2 group OR Strong binder, NH2 group OR Strong binder, OH group OR Very strong binder, OH group OR Weak binder, OH group by Estrogen Receptor Binding

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Bioavailable by Lipinski Rule Oasis ONLY

Domain logical expression index: "m"

Similarity boundary:Target: Oc1c2ccccc2c(S(O)(=O)=O)cc1N=Nc1ccc(S(O)(=O)=O)c2ccccc12
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "n"

Parametric boundary:The target chemical should have a value of log Kow which is >= -0.385

Domain logical expression index: "o"

Parametric boundary:The target chemical should have a value of log Kow which is <= 4.48

Applicant's summary and conclusion

Interpretation of results:

other: Negative

Conclusions:

The skin sensitization potential of Dialuminium tris(4-hydroxy-3-((4-sulphonato-1-naphthyl)azo)naphthalenesulphonate) (84041-67-8) was estimated by SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the five closest read across substances Dialuminium tris(4-hydroxy-3-((4-sulphonato-1-naphthyl)azo)naphthalenesulphonate) (84041-67-8) was predicted to be not sensitizing to the skin of male and female Dunkin-Hartley guinea pig.

Executive summary:

The skin sensitization potential ofDialuminium tris(4-hydroxy-3-((4-sulphonato-1-naphthyl)azo)naphthalenesulphonate) (84041-67-8)was estimated by SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the five closest read across substancesDialuminium tris(4-hydroxy-3-((4-sulphonato-1-naphthyl)azo)naphthalenesulphonate) (84041-67-8)was predicted to be not sensitizing to the skin of male and female Dunkin-Hartley guinea pig.