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Diss Factsheets

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:
2012

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

Constituent 1
Chemical structure
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

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

-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 

Tin [Sn] { oxygen attach }              

-2.6500 

-5.3000

Frag 

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