Registration Dossier

Diss Factsheets

Administrative data

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
21.02.2018
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE
Epi Suite v4.11

2. MODEL (incl. version number)
KOWWIN v1.68 estimate

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CLc(ccc1)c(c1CL)CCL

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Available in the KOWWIN Help, in section “Methodology” and "Estimation Accuracy & Domain".
Similar substances in the training set of the model:

2,6-Dichlorobenzylchloride, 2-Fluorobenzylchloride, 3-Fluorobenzylchloride,

5. APPLICABILITY DOMAIN
- Descriptor domain: Available in the KOWWIN Help, in section "Estimation Accuracy & Domain".
- Structural and mechanistic domains: Available in the KOWWIN Help, in section "Estimation Accuracy & Domain".
The KOWWIN results window lists the fragments (and their numbers) found in the target chemical. Appendix D of the KOWWIN Help
gives the maximum number of fragments that occur in any individual compound of the training set.

6. ADEQUACY OF THE RESULT
For the scope of the registration as an intermediate it is not required to make a new study on this endpoint. Together with data from
other sources and with data for similar substances the results of the method are valid and can be used for the classification and labelling
(eco-tox-section) and for risk assessment.

Data source

Materials and methods

Test guideline
Guideline:
other: EpiSuite
Version / remarks:
V4.11
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water

Results and discussion

Partition coefficient
Type:
log Pow
Partition coefficient:
4.08

Applicant's summary and conclusion

Conclusions:
Calculated logPow is 4.08.
Executive summary:

Calculated logPow is 4.08.