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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

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.