Registration Dossier
Registration Dossier
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EC number: 813-928-3 | CAS number: 155810-87-0
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- 2017
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
Data source
Referenceopen allclose all
- Reference Type:
- other: EPI Suite calculation
- Title:
- Unnamed
- Year:
- 2 017
- Report date:
- 2017
- Reference Type:
- other: Estimation software
- Title:
- Unnamed
- Year:
- 2 012
Materials and methods
- Principles of method if other than guideline:
- The calculation was based on fragment method using KOWWIN (v1.68) module of software EPI Suite v.4.11
This QSPR software complies with the OECD principles which stated in “QSPR prediction of physico-chemical properties for REACH” and was published in the SAR and QSAR in Environment Research in 2013 (Dearden, J.C., Rotureau, P., Fayet G. (2013). QSPR prediction of physico-chemical properties for REACH, SAR and QSAR in Environmental Research, Vol. 24, No.4, 279-318). - GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- 6.54
- Temp.:
- 25 °C
- Remarks on result:
- other: calculated
Any other information on results incl. tables
The molecular weight is within range of training and validation set.
KOWWIN Program (v1.68) Results:
==========================
Log Kow(version 1.68 estimate): 6.54
MOL FOR: C24 H30 O3
MOL WT : 366.50
TYPE |
NUM |
LOGKOW FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
8 |
-CH3 [aliphatic carbon] |
0.5473 |
4.3784 |
Frag |
1 |
-CH [aliphatic carbon] |
0.3614 |
0.3614 |
Frag |
12 |
Aromatic Carbon |
0.2940 |
3.5280 |
Frag |
1 |
-OH [hydroxy, aromatic attach] |
-0.4802 |
-0.4802 |
Frag |
1 |
-C(=O)O [ester, aliphatic attach] |
-0.9505 |
-0.9505 |
Frag |
2 |
-tert Carbon [3 or more carbon attach] |
0.2676 |
0.5352 |
Factor |
1 |
Cyclic ester correction |
-1.0577 |
-1.0577 |
Const |
|
Equation Constant |
|
0.2290 |
Log Kow = 6.5436
Applicant's summary and conclusion
- Conclusions:
- The partition coefficient of test substance was estimated to be log Pow= 6.54 at 25°C
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