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Physical & Chemical properties

Partition coefficient

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Endpoint:
partition coefficient
Type of information:
mixture rules calculation
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Calculation from experimentally derived Koc data using an equation from the 2003 EU Technical Guidance Document on Risk Assessment Part III, Chapter 4, Section 4.3
Qualifier:
according to guideline
Guideline:
other: 2003 EU Technical Guidance Document on Risk Assessment Part III, Chapter 4, Section 4.3, p. 26
Principles of method if other than guideline:
Log Kow was calculated using an equation derived from experimentally determined Koc values for analogue structures using the 2003 TGD equation for predominantly hydrophobic substances.
GLP compliance:
no
Type of method:
other: calculation from log Koc values
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
4.75
Remarks on result:
other: weight-averaged value; pH and temperature not available
Details on results:
Weight-averaged log Koc of the whole substance based on normalized composition: 3.95.
This value was used in the rearranged TDG equation mentioned above resulting in a log Pow value of 4.75.
Endpoint:
partition coefficient
Type of information:
mixture rules calculation
Adequacy of study:
weight of evidence
Study period:
2012
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Principles of method if other than guideline:
The calculations were performed for the linear free alcohols and ethoxylated alcohols (AE) with ethoxylation degree of 1 and 3, respectively, using EPISuite v4.10, KOWWIN v1.68.
In order to derive a single value for risk assessment, the various calculated Log Pow values were weight-averaged using normalized values for composition (free alcohols, C12 AE and C14 AE).
GLP compliance:
no
Type of method:
other: QSAR
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
4.68
Remarks on result:
other: weight-averaged value: pH and temperature not available

QSAR result; pH and temperature are not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".

Individual calculated values for log Pow for each ‘sub’-group

Structure

SMILES notation used in calculation

EPI log Pow calc.

Alcohol, C12

CCCCCCCCCCCCO

4.77

Alcohol, C14

CCCCCCCCCCCCCCO

5.75

Alcohol ethoxylate, C12, 1 EO

OCCOCCCCCCCCCCCC

4.50

Alcohol ethoxylate, C14, 1 EO

OCCOCCCCCCCCCCCCCC

5.48

Alcohol ethoxylate, C12, 3 EO

OCCOCCOCCOCCCCCCCCCCCC

3.95

Alcohol ethoxylate, C14, 3 EO

OCCOCCOCCOCCCCCCCCCCCCCC

4.93

 

Mean calculated values for log Pow for each ‘sub’-group

 

Mean log Pow calc.

Free alcohols (avg of C12 and C14)

5.26

C12-EO (avg of 1EO and 3EO)

4.23

C14-EO (avg of 1EO and 3EO)

5.21

Result:

Weight-averaged log Pow of the whole substance based on normalized composition: 4.68

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
18 SEP - 02 OCT 2009
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: GLP-Guideline study, but measurement was not possible, so a peer-reviewed calculation method was used.
Qualifier:
according to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
GLP compliance:
yes (incl. QA statement)
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
>= 4.22 - <= 6.73
Remarks on result:
other: pH and temperature not available

Calculated values, no data given for temperature and pH.

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
08 SEP - 02 OCT 2009
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: GLP-Guideline study, but measurement was not possible, so a peer-reviewed calculation method was used.
Qualifier:
according to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
GLP compliance:
yes (incl. QA statement)
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
>= 4.5 - <= 6.73
Remarks on result:
other: pH and temperature not available

Calculated values, no data given for temperature and pH.

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
supporting study
Study period:
22 MAY 2009
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
guideline study with acceptable restrictions
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
GLP compliance:
no
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
6.1
Temp.:
23 °C
pH:
7.1
Type:
log Pow
Partition coefficient:
5.6
Temp.:
23 °C
pH:
7.1
Remarks on result:
other: Component 1
Type:
log Pow
Partition coefficient:
5.9
Temp.:
23 °C
pH:
7.1
Remarks on result:
other: Component 2
Type:
log Pow
Partition coefficient:
6.7
Temp.:
23 °C
pH:
7.1
Remarks on result:
other: Component 3
Type:
log Pow
Partition coefficient:
7
Temp.:
23 °C
pH:
7.1
Remarks on result:
other: Component 4

Measurement:

 

Retention time [min]

Area [%]

k

Log k

Log Pow

Component 1

6.09

16.45

3.57

0.55

5.58

Component 2

7.45

58.85

4.59

0.66

5.89

Component 3

12.84

5.81

8.64

0.94

6.67

Component 4

16.00

18.90

11.01

1.04

6.97

Log Pow (average): 6.1

 

 

 
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
13-24 Mar 2020
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
OECD Guideline 123 (Partition Coefficient (1-Octanol / Water), Slow-Stirring Method)
GLP compliance:
no
Type of method:
slow-stirring method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
5.24
Temp.:
25 °C
pH:
>= 5.53 - <= 5.65

The concentration of the test item in the aqueous and 1 -octanol phase was determined after 96, 98, 100, and 102 hours, ensuring that an equilibrium concentration was established in both phases. At each test time, three different test solutions were analysed. The results are given in the table:

Time (h)

Octanol phases, test mixture (mg/g)

Aqueous phases, test mixture (µg/g)

1

2

3

1

2

3

96

29.68

29.90

29.52

0.1702

0.1532

0.1628

98

29.74

30.16

29.85

0.1710

0.1670

0.1691

100

30.26

30.55

30.24

0.1785

0.1702

0.1830

102

30.58

30.76

30.65

0.1824

0.1833

0.1844

For each time interval the Pow and log Pow values are calculated for each test mixture. The results are summarized in the table:

Time (h)

Calculated Pow values, test mixture

Calculated log Pow values, test mixture

1

2

3

1

2

3

98

174400

195200

181300

5.242

5.290

5.258

100

173900

180600

176500

5.240

5.257

5.247

102

169500

179500

165200

5.229

5.254

5.218

104

167700

167800

166200

5.224

5.225

5.221

pH values of aqueous phases were 5.65, 5.53 and 5.59, for mixtures 1, 2 and 3, respectively.

Description of key information

log Pow - experimental value (slow-stirring method): 5.24 at 25 °C and pH 5.5 -5.7

Supporting data:

log Pow - experimental value (HPLC method): 5.6 - 7.00 at 23 °C and pH 7.1
log Pow - calculated from weight-averaged log Koc value: 4.75
log Pow - calculated using KOWWIN v1.68 (weight-averaged value): 4.68
log Pow - calculated using KOWWIN v1.67 (individual constituents): 4.22-6.73

Key value for chemical safety assessment

Log Kow (Log Pow):
5.24
at the temperature of:
25 °C

Additional information

The log Pow of the substance Alcohols, C12 -14, ethoxylated, <2.5EO, was determined experimentally using the slow-stirring method according to OECD Guideline 123. Additionally, it was determined experimentally using the HPLC method according to OECD Guideline 117 (EO = 2). The partition coefficients for single components were determined to be in the range log Pow = 5.6 – 7.0. Since this method is not recommended for surface active compounds, the results should be treated with caution.

Furthermore, three types of supporting calculations were applied:

1. based on weight-averaged log Koc values using the TGD equation for predominantly hydrophobic substances: log Koc = 0.81 log Pow + 0.10 thus log Pow = (log Koc – 0.10)/0.81) (2003 EU Technical Guidance Document on Risk Assessment Part III, Chapter 4, Section 4.3 (pp 24 – 27)

2. based on EPISuite v 4.10, KOWWIN v 1.68: log Pow values for (possible) individual constituents of the substance; a weighting based on normalized composition was applied to derive a log Pow value for the whole substance.

3. Based on EPISuite v4.0, KOWWIN v1.67: log Pow values for single constituents were calculated and the ranges were obtained.