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Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Accepted calculation method.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Principles of method if other than guideline:
Calculation based on KOWWIN programme v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
GLP compliance:
no
Type of method:
other: estimated by calculation
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
18.89
Temp.:
20 °C
pH:
7

Estimated value, no data given for temperature and pH.

The log Pow was calculated (QSAR) with KOWWIN. Due to the fact that this substance is long chain hydrocarbon which exceeds the applicability domain of KOWWIN the value for log Pow is reported with restrictions.

The applicability domain covers log Pow up to 10 (maximum) so these values should be given as log Pow > 10.

The concrete value is reported to show the high lipophilic nature of the substance.

KOWWIN Program (v1.68) Results:

===============================

Log Kow(version 1.68 estimate) : 18.89

SMILES : O=C(CCCCCCCCCCCCCCCCCCCCC)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)(CO)CO

Mol Formula : C49 H96 O6

Mol Wt : 781.31

Type

Number

LogKow fragment description

Coefficient

Value

Frag

2

-CH3  [aliphatic carbon]

0.5473

1.0946

Frag

44

-CH2-  [aliphatic carbon]

0.4911

21.6084

Frag

2

-OH  [hydroxy, aliphatic attach]

-1.4086 

-2.8172

Frag

2

-C(=O)O  [ester, aliphatic attach]

-0.9505 

-1.9010

Frag

1

tert Carbon  [3 or more carbon attach]

0.2676 

0.2676

Factor

1

Multi-alcohol correction

0.4064 

0.4064

Const

 

Equation Constant

 

0.2290

 

Log Kow  = 18.8878

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Accepted calculation method.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Principles of method if other than guideline:
Calculation based on KOWWIN programme v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
GLP compliance:
no
Type of method:
other: estimated by calculation
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
40.14
Temp.:
20 °C
pH:
7

Estimated value, no data given for temperature and pH.

The log Pow was calculated (QSAR) with KOWWIN. Due to the fact that this substance is long chain hydrocarbon which exceeds the applicability domain of KOWWIN the value for log Pow is reported with restrictions.

The applicability domain covers log Pow up to 10 (maximum) so these values should be given as log Pow > 10.

The concrete value is reported to show the high lipophilic nature of the substance.

KOWWIN Program (v1.68) Results:

===============================

Log Kow (version 1.68 estimate): 40.14

SMILES : O=C(CCCCCCCCCCCCCCCCCCCCC)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC

Mol Formula : C93 H180 O8

Mol Wt : 1426.47

 Type

Number

LogKow fragment description

Coefficient

Value

Frag

4

-CH3  [aliphatic carbon]

0.5473

2.1892

Frag

84

-CH2-  [aliphatic carbon]

0.4911

41.2524

Frag

4

-C(=O)O  [ester, aliphatic attach]

-0.9505 

-3.8020

Frag

1

tert Carbon  [3 or more carbon attach]

0.2676 

0.2676

Const

 

Equation Constant

 

0.2290

 

Log Kow  = 40.1362

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Accepted calculation method.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Principles of method if other than guideline:
Calculation based on KOWWIN programme v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
GLP compliance:
no
Type of method:
other: estimated by calculation
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
29.31
Temp.:
20 °C
pH:
7

Estimated value, no data given for temperature and pH.

The log Pow was calculated (QSAR) with KOWWIN. Due to the fact that this substance is long chain hydrocarbon which exceeds the applicability domain of KOWWIN the value for log Pow is reported with restrictions.

The applicability domain covers log Pow up to 10 (maximum) so these values should be given as log Pow > 10.

The concrete value is reported to show the high lipophilic nature of the substance.

KOWWIN Program (v1.68) Results:

===============================

Log Kow (version 1.68 estimate): 29.31

SMILES : O=C(CCCCCCCCCCCCCCCCCCCCC)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCC

Mol Formula : C71 H138 O7

Mol Wt : 1103.89

 Type

Number

LogKow fragment description

Coefficient

Value

Frag

3

-CH3  [aliphatic carbon]

0.5473

1.6419

Frag

64

-CH2-  [aliphatic carbon]

0.4911

31.4304

Frag

1

-OH  [hydroxy, aliphatic attach]

-1.4086 

-1.4086

Frag

3

-C(=O)O  [ester, aliphatic attach]

-0.9505 

-2.8515

Frag

1

tert Carbon  [3 or more carbon attach]

0.2676 

0.2676

Const

 

Equation Constant

 

0.2290

 

Log Kow  = 29.3088

Description of key information

log Pow > 10 (QSAR, KOWWIN v1.68)

Key value for chemical safety assessment

Additional information

The log Pow of the test substance 2,2-bis(hydroxymethyl)propane-1,3-diyl didocosanoate (CAS: 68258-72-0) was determined by QSAR calculation with KOWWIN v1.68. The results of 18.89, 29.31 and 40.14, for the diester, triester and tetraester components respectively, indicate that the main components are out of the applicability domain of the QSAR model and the overall log Pow is estimated as > 10. No exact temperature and pH are given; it is assumed that the results correspond to room temperature and neutral range of pH.