2-Naphthalenol, 1-[[4-(phenylazo)phenyl]azo]-, ar',ar''-Me derivs.

Skin sensitisation

Administrative data

Endpoint:

skin sensitisation: in vivo (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

Data source

Reference

Reference Type:

other: Prediction Report

Title:

R: QSAR Toolbox 2.3.0.1132 prediction for "Skin Sensitisation" read across evaluation for 70879-65-1

Author:

Sustainability Support Services (Europe) AB

Year:

2012

Bibliographic source:

QSAR Toolbox Version 2.3

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: Estimated data

GLP compliance:

not specified

Type of study:

mouse local lymph node assay (LLNA)

Test material

Test material information

Constituent 1

Reference substance name:

2-Naphthalenol, 1-[[4-(phenylazo)phenyl]azo]-, ar',ar''-Me derivs.

EC Number:

274-972-1

EC Name:

2-Naphthalenol, 1-[[4-(phenylazo)phenyl]azo]-, ar',ar''-Me derivs.

Cas Number:

70879-65-1

Molecular formula:

C23H17N4O

IUPAC Name:

2-Naphthalenol, 1-[[4-(phenylazo)phenyl]azo]-, ar',ar''-Me derivs

Details on test material:

SMILES:c1(O)c(N=Nc2c(C)cc(N=Nc3c(C)cccc3)cc2)c2c(cccc2)cc1

In vivo test system

Test animals

Species:

rabbit

Strain:

not specified

Sex:

male/female

Study design: in vivo (non-LLNA)

Induction

Route:

other: no data

Vehicle:

no data

Results and discussion

In vivo (LLNA)

Results

Parameter:

other: Migrated information from in vivo LLNA study

Remarks on result:

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

Any other information on results incl. tables

The prediction was based on dataset comprised from the following descriptors: "Skin sensitisation"
Estimation method: Taking highest mode value from the 5 nearest neighbours
Domain logical expression:Result: In Domain

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

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Arene AND Azo AND Fused polycyclic aromatic AND Methyl AND Phenol by Organic functional groups

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Aryl AND Azo AND Fused carbocyclic aromatic AND Methyl AND Naphtalene AND Phenol by Organic Functional groups (extended)

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Azo AND Benzyl AND Fused polycyclic aromatic AND Phenol by Organic functional groups (nested)

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Aryl AND Azo AND Fused carbocyclic aromatic AND Methyl AND Naphtalene AND Overlapping groups AND Phenol by Organic Functional groups (nested)(extended)

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Alcohol, olefinic attach [-OH] AND Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Aliphatic Nitrogen, one aromatic attach [-N] AND Aromatic Carbon [C] AND Azo [-N=N-] AND Hydroxy, aromatic attach [-OH] AND Olefinic carbon [=CH- or =C<] AND Oxygen, one aromatic attach [-O-] by Organic functional groups (US EPA)

Domain logical expression index: "f"

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

Domain logical expression index: "g"

Similarity boundary:Target: c1(O)c(N=Nc2c(C)cc(N=Nc3c(C)cccc3)cc2)c2c(cccc2)cc1
Threshold=50%,
Dice(Atom pairs)

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as High (Class III) by Toxic hazard classification by Cramer (with extension)

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Not bioavailable by Lipinski Rule Oasis

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Group CN Aqueous Solubility < 0.0001 g/L AND Group CN Aqueous Solubility < 0.1 g/L AND Group CN log Kow > 4.5 AND Group CN log Kow > 5.5 AND Group CN Melting Point > 180 C AND Group CN Molecular Weight > 290 g/mol AND Group CN Vapour Pressure < 0.001 Pa by Skin irritation/corrosion Exclusion rules by BfR

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Group All log Kow > 9 OR Group All Melting Point > 200 C OR Group C Aqueous Solubility < 0.0001 g/L OR Group C Melting Point > 55 C OR Group C Molecular Weight > 350 g/mol OR Group C Vapour Pressure < 0.0001 Pa OR Group CHal log Kow > 4.5 OR Group CHal Melting Point > 65 C OR Group CHal Molecular Weight > 280 g/mol OR Group CHal Molecular Weight > 370 g/mol OR Group CN Molecular Weight > 540 g/mol OR Group CNHal Aqueous Solubility < 0.001 g/L OR Group CNHal Aqueous Solubility < 0.1 g/L OR Group CNHal log Kow > 3.8 OR Group CNHal Molecular Weight > 370 g/mol OR Group CNHal Molecular Weight > 380 g/mol by Skin irritation/corrosion Exclusion rules by BfR

Domain logical expression index: "l"

Parametric boundary:The target chemical should have a value of log Kow which is >= 7.69

Domain logical expression index: "m"

Parametric boundary:The target chemical should have a value of log Kow which is <= 8.96

Applicant's summary and conclusion

Interpretation of results:

other: Weakly positive

Remarks:

Criteria used for interpretation of results: EU

Conclusions:

Based on prediction for LLNA test of 2-Naphthalenol, 1-[[4-(phenylazo)phenyl]azo]-, ar',ar''-Me derivs, it was estimedte to show weakly positive results for skin sensitization. Since this prediction does not have full information, on test results we can considered 2-Naphthalenol, 1-[[4-(phenylazo)phenyl]azo]-, ar',ar''-Me derivs as non sensitizing substance in absense of data. Also in the CLP inventory nobody has classified this substance as positive skin sensitizer substance.

Executive summary:

Based on prediction for LLNA test of 2-Naphthalenol, 1-[[4-(phenylazo)phenyl]azo]-, ar',ar''-Me derivs, it was estimedte to show weakly positive results for skin sensitization. Since this prediction does not have full information, on test results we can considered 2-Naphthalenol, 1-[[4-(phenylazo)phenyl]azo]-, ar',ar''-Me derivs as non sensitizing substance in absense of data. Also in the CLP inventory nobody has classified this substance as positive skin sensitizer substance.