Registration Dossier
Registration Dossier
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EC number: 947-528-6 | CAS number: -
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2012
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Calculation by KOWWIN 1.68
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other: WSKOW v1.42
- Title:
- Unnamed
- Year:
- 2 012
Materials and methods
Test guideline
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- (Q)SAR
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 1,1,3,3-Tetraoctyl-1-3-bis((2,2,3,5-oxotetramethylhexyl)oxy)distannoxane, dimer
- EC Number:
- 947-528-6
- Molecular formula:
- C104O10H212Sn4
- IUPAC Name:
- 1,1,3,3-Tetraoctyl-1-3-bis((2,2,3,5-oxotetramethylhexyl)oxy)distannoxane, dimer
- Test material form:
- liquid
Constituent 1
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 16.14
- Temp.:
- 20 °C
- pH:
- ca. 7
- Remarks on result:
- other: QSAR
Any other information on results incl. tables
Log Kow(version 1.68 estimate): 16.14
SMILES : CCCCCCCC[Sn]12(CCCCCCCC)OC(=O[Sn](CCCCCCCC)(CCCCCCCC)(O=C(O1)C(C)(CC)
CCC(C)C)=O2)C(C)(CC)CCC(C)C
CHEM : 3,7-bis[(3R)-3,6-dimethylheptan-3-yl]-1,1,5,5- tetraoctyl-2 λ³,4,6,8 λ³,9 λ ³-pentaoxa- 1,5-distannabicyclo[3.3.1]nona-1(9),2,7-trieneMOL FOR: C52 H106 O5 Sn2
MOL WT : 1048.84
TYPE |
NUM |
LOGKOW FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
12 |
-CH3 [aliphatic carbon] |
0.5473 |
6.5676 |
Frag |
34 |
-CH2- [aliphatic carbon] |
0.4911 |
16.6974 |
Frag |
2 |
-CH [aliphatic carbon] |
0.3614 |
0.7228 |
Frag |
2 |
C [aliphatic carbon - No H, not tert |
0.9723 |
1.9446 |
Frag |
2 |
-O- [oxygen, aliphatic attach] |
-1.2566 |
-2.5132 |
Frag |
2 |
-tert Carbon [3 or more carbon attach] |
0.2676 |
0.5352 |
Frag |
2 |
Tin [Sn] { oxygen attach } |
-2.6500 |
-5.3000 |
Frag |
3 |
Oxygen [aliphatic; not +2 valence; misc] |
-0.8000** |
-2.4000 |
Factor |
1 |
Fused aliphatic ring unit correction |
-0.3421 |
-0.3421 |
Const |
|
Equation Constant |
|
0.2290 |
|
|
|
|
|
NOTE |
|
An estimated coefficient (**) used |
|
|
|
|
|
|
|
|
|
|
Log Kow |
16.1413 |
Applicant's summary and conclusion
- Conclusions:
- Log Kow(version 1.68 estimate): 16.14
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