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Toxicological information

Genetic toxicity: in vitro

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Administrative data

Endpoint:
genetic toxicity in vitro, other
Remarks:
OECD QSAR Toolbox
Type of information:
(Q)SAR
Adequacy of study:
other information
Study period:
2019
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE
OECD QSAR Toolbox

2. MODEL (incl. version number)
Toolbox Version 4.3.1 (released February 2019)

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Smiles code:
OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
CAS-Number:
335-99-9 (mono constituent)
Chemical name:
1-Heptanol, 2,2,3,3,4,4,5,5,6,6,7,7-dodecaflluoroheptan-1-ol
Molecular formula:
C7H4F12O

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: mutagenicity

Data source

Reference
Reference Type:
other company data
Title:
Unnamed
Year:
2019
Report Date:
2019

Materials and methods

Test guideline
Guideline:
other:
Version / remarks:
REACH Guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version: QSAR Toolbox version 4.3.1
- Model(s) used: QSAR Toolbox

Test material

Reference
Name:
Unnamed
Type:
Constituent

Results and discussion

Any other information on results incl. tables

Mutagenicity profilers in the Toolbox (version 4.3.1)

Profiler Result  within applicability domain
DNA binding by OASIS

AN2 >> Schiff base formation by aldehyde formed after metabolic activation;  AN2 >> Schiff base formation by aldehyde formed after metabolic activation >> Geminal Polyhaloalkane Derivatives;       Radical >> Radical mechanism via ROS formation (indirect);Radical >> Radical mechanism via ROS formation (indirect) >> Geminal Polyhaloalkane Derivatives;         SN2 >> Acylation involving a leaving group after metabolic activation;                

SN2 >> Acylation involving a leaving group after metabolic activation >> Geminal Polyhaloalkane Derivatives;                                                                                          
SN2 >> Nucleophilic substitution at sp3 carbon atom after thiol (glutathione) conjugation;         SN2 >> Nucleophilic substitution at sp3 carbon atom after thiol (glutathione) conjugation >> Geminal Polyhaloalkane Derivatives

 yes
DNA binding by OECD Acylation >> P450 Mediated Activation to Acyl Halides;Acylation >> P450 Mediated Activation to Acyl Halides >> 1,1-Dihaloalkanes  yes
DNA alerts for AMES by OASIS No alert found  yes
DNA alerts for CA and MNT by OASIS

AN2 >> Schiff base formation by aldehyde formed after metabolic activation;  AN2 >> Schiff base formation by aldehyde formed after metabolic activation >> Geminal Polyhaloalkane Derivatives;       Radical >> Radical mechanism via ROS formation (indirect);Radical >> Radical mechanism via ROS formation (indirect) >> Geminal Polyhaloalkane Derivatives;         SN2 >> Acylation involving a leaving group after metabolic activation;                

SN2 >> Acylation involving a leaving group after metabolic activation >> Geminal Polyhaloalkane Derivatives;                                                                                          
SN2 >> Nucleophilic substitution at sp3 carbon atom after thiol (glutathione) conjugation;         SN2 >> Nucleophilic substitution at sp3 carbon atom after thiol (glutathione) conjugation >> Geminal Polyhaloalkane Derivatives

 yes
in vitro mutagenicity (Ames test) alerts by ISS No alert found  yes
in vivo mutagenicity (Micronucleus) alerts by ISS No alert found   yes
Protein binding alerts for chromosomal aberration by OASIS No alert found   yes
Carcinogenicity (genotox and nongenotox) alerts by ISS No alert found   yes
Oncologic Primary Classification Alpha- and beta-Haloether Reactive Functional Groups  yes

The Toolbox results for mutagenicity are based on haloalkanes with iodine, bromine and/or chlorine. Such haloalkanes have a much higher reactivity towards SN2 reactions than fluorated haloalkanes. Therefore, the results given by the Toolbox are considered to be not relevant for the registered substance.

Applicant's summary and conclusion

Executive summary:

The Toolbox results for mutagenicity are based on haloalkanes with iodine, bromine and/or chlorine. Such haloalkanes have a much higher reactivity towards SN2 reactions than fluorated haloalkanes. Therefore, the results given by the Toolbox are considered to be not relevant for the registered substance.