Registration Dossier

Administrative data

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2018
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
Episuite platform (version 4.11)

2. MODEL (incl. version number)
KOWWIN version 1.68

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES notations and chemical names as input for the model (see annex I of the attached QPRF).

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QPRF

5. APPLICABILITY DOMAIN
See attached QPRF

6. ADEQUACY OF THE RESULT
See attached QPRF
Cross-reference
Reason / purpose:
reference to same study

Data source

Reference
Reference Type:
other: QSAR Model
Title:
KOWWIN v1.68
Author:
U.S. Environmental Protection Agency
Year:
2012
Bibliographic source:
US EPA. [2012]. Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.11. United States Environmental Protection Agency, Washington, DC, USA.

Materials and methods

Test guideline
Qualifier:
according to
Guideline:
other: REACH Guidance on QSAR R.6
Deviations:
not applicable
Principles of method if other than guideline:
Meylan, W.M and P.H. Howard. 1995. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84:83-92.
GLP compliance:
no
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water

Test material

Reference
Name:
Unnamed
Type:
Constituent
Type:
Constituent
Type:
Constituent
Type:
Constituent

Results and discussion

Partition coefficient
Key result
Type:
log Pow
Partition coefficient:
ca. -3.49
Temp.:
25 °C
Remarks on result:
other: pH not specified

Any other information on results incl. tables

The KOWWIN model was used to predict the octanol/water partition coefficients of the main constituents of the substance.

Full details are provided in the QPRF attached.

The Low Kow was predicted as follows:

Substance Name

Estimated Log Kow

Constituent N°1

-0.98

Constituent N°2

-2.72

Constituent N°3

-4.46

Constituent N°4

-6.20

(see full results in the QPRF report).

Applicant's summary and conclusion

Conclusions:
The Log Kow of the test item is estimated to be of -3.49.
Executive summary:

The Log Kow of the test item, considering the contribution of the constituents according to there distribution, is estimated to be of -3.89 at 25°C, using the QSAR prediction of the Estimation Programm Interface EPI-Suite v.4.11.