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

Endpoint summary

Key value for chemical safety assessment

Genetic toxicity in vitro

Description of key information

Based on the prediction done for genetic toxicity for 2-Naphthalenol, 1-[[4-(phenylazo)phenyl]azo]-, ar',ar''-Me derivs, it was estimeded to have negative effect on S. typhimurium TA 98 in gene mutation test with S9 metabolic activation. Based on this value it can be concluded that 2-Naphthalenol, 1-[[4-(phenylazo)phenyl]azo]-, ar',ar''-Me derivs does not show any genetic effect.Also the target predictions are supported by readacross studies.

Link to relevant study records

Reference

Endpoint:

in vitro gene mutation study in bacteria

Remarks:

Type of genotoxicity: gene mutation

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Qualifier:

according to guideline

Guideline:

other: Estimated data

GLP compliance:

not specified

Type of assay:

bacterial reverse mutation assay

Species / strain / cell type:

S. typhimurium TA 98

Additional strain / cell type characteristics:

not specified

Metabolic activation:

with

Metabolic activation system:

S9

Species / strain:

S. typhimurium TA 98

Metabolic activation:

with

Genotoxicity:

negative

Cytotoxicity / choice of top concentrations:

not specified

Remarks on result:

other: all strains/cell types tested

Remarks:

Migrated from field 'Test system'.

The prediction was based on dataset comprised from the following descriptors: "Gene mutation"
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 ( not "i") ) ) and "j" ) and "k" ) and ("l" and ( not "m") ) ) and "n" ) and ("o" and "p" ) )

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 Aromatic diazo AND H-acceptor-path3-H-acceptor by in vivo mutagenicity (Micronucleus) alerts by ISS

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as 1,3-dialkoxy-benzene OR 1-phenoxy-benzene OR Aliphatic halogen OR Alkyl and aryl N-nitroso groups OR Alkyl carbamate and thiocarbamate OR alpha,beta-unsaturated carbonyls OR Aromatic mono- and dialkylamine OR Aromatic N-acyl amine OR Aromatic nitroso group OR Aromatic ring N-oxide OR Azide and triazene groups OR Coumarins and Furocoumarins OR Epoxides and aziridines OR Heterocyclic Polycyclic Aromatic Hydrocarbons OR Hydrazine OR Isocyanate and isothiocyanate groups OR Monohaloalkene OR Nitro-aromatic OR No alerts for in vivo mutagenicity OR Oxolane OR Polycyclic Aromatic Hydrocarbons OR Primary aromatic amine, hydroxyl amine and its derived esters OR Quinones OR S or N mustard OR Simple aldehyde by in vivo mutagenicity (Micronucleus) alerts by ISS

Domain logical expression index: "j"

Similarity boundary:Target: c1(O)c(N=Nc2c(C)cc(N=Nc3c(C)cccc3)cc2)c2c(cccc2)cc1
Threshold=60%,
Dice(Atom pairs)

Domain logical expression index: "k"

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

Domain logical expression index: "l"

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

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Activated alkyl esters OR alpha,beta-carbonyl compounds with polarized double bonds OR Amide OR Carbamates OR Cyanoalkenes OR MA: Direct acylation involving a leaving group OR MA: Ester aminolysis OR MA: Michael addition on conjugated systems with electron withdrawing group OR MA: Nucleophilic substitution at sp3 Carbon atom OR Mechanistic Domain: Acylation OR Mechanistic Domain: Michael addition OR Mechanistic Domain: SN2 OR Phosphates by Protein binding by OASIS

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as No superfragment by Superfragments

Domain logical expression index: "o"

Parametric boundary:The target chemical should have a value of log Kow which is >= 8.39

Domain logical expression index: "p"

Parametric boundary:The target chemical should have a value of log Kow which is <= 8.72

Conclusions:

Interpretation of results (migrated information):
negative with metabolic activation

Based on the prediction done for genetic toxicity for 2-Naphthalenol, 1-[[4-(phenylazo)phenyl]azo]-, ar',ar''-Me derivs, it was estimeded to have negative effect on S. typhimurium TA 98 in gene mutation test with S9 metabolic activation. Based on this value it can be concluded that 2-Naphthalenol, 1-[[4-(phenylazo)phenyl]azo]-, ar',ar''-Me derivs does not show any genetic effect.

Executive summary:

Based on the prediction done for genetic toxicity for 2-Naphthalenol, 1-[[4-(phenylazo)phenyl]azo]-, ar',ar''-Me derivs, it was estimeded to have negative effect on S. typhimurium TA 98 in gene mutation test with S9 metabolic activation. Based on this value it can be concluded that 2-Naphthalenol, 1-[[4-(phenylazo)phenyl]azo]-, ar',ar''-Me derivs does not show any genetic effect.

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed (negative)

Additional information

Additional information from genetic toxicity in vitro:

Based on the predicted data of target substance 2-Naphthalenol, 1-[[4-(phenylazo)phenyl]azo]-, ar',ar''-Me derivs. and readacross substances reviewed for genetic toxicity from reliable sources having Klimisch rating 2 and 4 considering the weight of evidence approach.

 The summary of the results are presented below

Sr. No	End point	Effect	Species	Remarks
1.	Gene mutation	Negative with metabolic activation	S. typhimurium TA 98	Predicted data of target chemical
2-	Gene mutation	Negative	S. typhimurium TA 98	Predicted data of target chemical
3.	Chromosome aberration	Negative	Chinese hamster Lung (CHL)	Predicted data of target chemical
4.	Gene mutation	Negative	S. typhimurium TA 98 and TA 100	RA- 85-83-6 Publication
5.	Gene mutation	Negative with and without metabolic activation	Salmonella typhimuriumTA 1535, TA 1538, TA 98, TA 100	RA-2783-94-0 Publication
6.	Chromosome aberration	Negative	Chinese hamster Ovary (CHO)	RA-2783-94-0 Publication

 

Based on the results summarized in above table for the target chemical which is 2-Naphthalenol, 1-[[4-(phenylazo)phenyl]azo]-, ar',ar''-Me derivs. and read across, it can be concluded that the substance is non-genotoxic. Thus 2-Naphthalenol, 1-[[4-(phenylazo)phenyl]azo]-, ar',ar''-Me derivs. is considered to be non-genetic toxic substance.

Justification for selection of genetic toxicity endpoint

Based on the prediction done for genetic toxicity for 2-Naphthalenol, 1-[[4-(phenylazo)phenyl]azo]-, ar',ar''-Me derivs, it was estimeded to have negative effect on S. typhimurium TA 98 in gene mutation test with S9 metabolic activation. Based on this value it can be concluded that 2-Naphthalenol, 1-[[4-(phenylazo)phenyl]azo]-, ar',ar''-Me derivs does not show any genetic effect.

Justification for classification or non-classification

2-Naphthalenol, 1-[[4-(phenylazo)phenyl]azo]-, ar',ar''-Me derivs. is assessed to be non genotoxic considering the above results and as per the CLP criteria.