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Toxicological information

Genetic toxicity: in vitro

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Administrative data

Endpoint:
genetic toxicity in vitro
Remarks:
Type of genotoxicity: other: QSAR method
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Regulatory accepted QSAR method for organic chemicals properties assessment.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other company data
Title:
Unnamed
Year:
2010

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
EPA OPP 84-2
Version / remarks:
QSAR method
Principles of method if other than guideline:
QSAR Method: Toxtree (Estimation of Toxic Hazard –A Decision Tree Approach) based on SMILES;
The decision logic is based on Benigni/Bossa rulebase (for mutagenicity and carcinogenicity)
GLP compliance:
no
Remarks:
not applicable to QSAR models
Type of assay:
other: QSAR method

Test material

Constituent 1
Chemical structure
Reference substance name:
2,6-di-tert-butyl-p-cresol
EC Number:
204-881-4
EC Name:
2,6-di-tert-butyl-p-cresol
Cas Number:
128-37-0
Molecular formula:
C15H24O
IUPAC Name:
Phenol, 2,6-bis(1,1-dimethylethyl)-4-methyl-
Constituent 2
Chemical structure
Reference substance name:
2,6-di-tert-butylphenol
EC Number:
204-884-0
EC Name:
2,6-di-tert-butylphenol
Cas Number:
128-39-2
Molecular formula:
C14H22O
IUPAC Name:
Phenol, 2,6-bis(1,1-dimethylethyl)-
Constituent 3
Chemical structure
Reference substance name:
4,6-di-tert-butyl-o-cresol
EC Number:
210-485-2
EC Name:
4,6-di-tert-butyl-o-cresol
Cas Number:
616-55-7
Molecular formula:
C15H24O
IUPAC Name:
Phenol, 2,4-bis(1,1-dimethylethyl)-6-methyl-
Details on test material:
data for components

Results and discussion

Any other information on results incl. tables

Overview of QSAR/SAR estimations on mutagenicity potential of Reaction mass of 2,6-di-tert-butyl-p-cresol, 4,6-di-tert-butyl-o-cresol and 2,6-di-tert-butylphenol components

Method

 

Results

Remarks

Reference

2,6-di-tert-butyl-p-cresol (CAS No. 128-37-0)

 

QSAR Method:

Toxtree (Estimation of

Toxic Hazard –A Decision Tree Approach) based on SMILES

Result:

Negative for genotoxic carcinogenicity.

Negative for nongenotoxic carcinogenicity.

The decision logic is based on Benigni/Bossa rulebase (for mutagenicity and carcinogenicity)

 

 

Toxtree, v. 2.5.0

2,6-di-tert-butylphenol (CAS No. 128-39-2)

 

QSAR Method:

Toxtree (Estimation of

Toxic Hazard –A Decision Tree Approach) based on SMILES

Result:

Negative for genotoxic carcinogenicity.

Negative for nongenotoxic carcinogenicity.

The decision logic is based on Benigni/Bossa rulebase (for mutagenicity and carcinogenicity)

 

 

Toxtree, v. 2.5.0

4,6-di-tert-butyl-o-cresol (CAS No. 616-55-7)

 

QSAR Method:

Toxtree (Estimation of

Toxic Hazard –A Decision Tree Approach) based on SMILES

Result:

Negative for genotoxic carcinogenicity.

Negative for nongenotoxic carcinogenicity.

The decision logic is based on Benigni/Bossa rulebase (for mutagenicity and carcinogenicity)

 

 

Toxtree, v. 2.5.0

Applicant's summary and conclusion

Conclusions:
Data on components: Negative for genotoxic carcinogenicity.
Negative for nongenotoxic carcinogenicity.