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Administrative data

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
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 : EPISuite v4.11
2. MODEL (incl. version number): log Kow (KOWWIN v1.68 estimate)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: O(c(c(cc(O)c1)CC2)c1C)C2(CCCC(CCCC(CCCC(C)C)C)C)C
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Log Octanol-Water Partition Coefficient (SRC)
- Data gap filling method: SAR/QSAR prediction
- Name of the QSAR model: log Kow (KOWWIN v1.68 estimate)
- Predicted endpoint (OECD Principle 1 - defined endpoint): Physical Property -> Log Kow
- Calculation approach (OECD principle 2 - Unambiguous algorithm): SAR/QSAR based on calculator
- Statistics of the prediction model: N = 0; count of data points
- Defined domain of applicability: The (Q)SAR used for the prediction has no applicability domain.

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:
SAR/QSAR prediction
Calculation based on EPI Suite (v4.11): KOWWIN v1.68 estimate
GLP compliance:
no
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
[2R[2R*(4R*,8R*)]]-3,4-dihydro-2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-2H-benzopyran-6-ol
EC Number:
204-299-0
EC Name:
[2R[2R*(4R*,8R*)]]-3,4-dihydro-2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-2H-benzopyran-6-ol
Cas Number:
119-13-1
Molecular formula:
C27H46O2
IUPAC Name:
[2R[2R*(4R*,8R*)]]-3,4-dihydro-2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-2H-benzopyran-6-ol
Test material form:
liquid: viscous

Study design

Analytical method:
other: not required

Results and discussion

Partition coefficient
Key result
Type:
log Pow
Partition coefficient:
11.08
Temp.:
20
Remarks on result:
other: KOWWIN v1.68 estimate

Applicant's summary and conclusion

Conclusions:
The calculated logPow is 11.08.