Registration Dossier

Administrative data

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
01-2019
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 limited documentation / justification
Justification for type of information:
1. SOFTWARE - EPI suite

2. MODEL (incl. version number) v4.11

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL - Oc1ccc(O)cc1P2(c(cccc3)c3c(cccc4)c4O2)=O

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
- Defined endpoint: KOWWIN Program (v1.68)
- Unambiguous algorithm: LOGKOW FRAGMENT DESCRIPTION
- Defined domain of applicability:
- Appropriate measures of goodness-of-fit and robustness and predictivity:
- Mechanistic interpretation:

Data source

Reference
Reference Type:
other company data
Title:
Unnamed
Year:
2018
Report Date:
2018

Materials and methods

Principles of method if other than guideline:
- Principle of test:
QSAR model

Test material

Reference
Name:
Unnamed
Type:
Constituent
Test material form:
solid: particulate/powder

Results and discussion

Partition coefficientopen allclose all
Key result
Type:
log Pow
Partition coefficient:
ca. 2.14
Remarks on result:
other: QSAR assessment
Type:
log Pow
Partition coefficient:
ca. 2.67
Remarks on result:
other: QSAR assessment
Type:
log Pow
Partition coefficient:
ca. 4.17
Remarks on result:
other: QSAR assessment
Details on results:
Episuite assessed value: Log Kow 2.14
VEGA assessed value: Log Kow 2.67; 2.49; 4.17

Applicant's summary and conclusion

Conclusions:
Episuite assessed value: Log Kow 2.14
VEGA assessed value: Log Kow 2.67; 2.49; 4.17