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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Toxicological information

Genetic toxicity: in vitro

Currently viewing:

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.