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Physical & Chemical properties

Partition coefficient

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Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
weight of evidence
Study period:
20-27 Apr 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:
> 6.17
Temp.:
25 °C
pH:
>= 5.25 - <= 5.32

The concentration of the test item in the aqueous and 1 -octanol phase was determined after 66, 68, 70 and 72 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 (mg/g)

1

2

3

1

2

3

66

29.73

29.95

29.90

< 0.00002013

< 0.00002013

< 0.00002013

68

29.86

29.88

30.01

< 0.00002013

< 0.00002013

< 0.00002013

70

30.25

29.82

30.62

< 0.00002013

< 0.00002013

< 0.00002013

72

30.47

30.21

30.44

< 0.00002013

< 0.00002013

< 0.00002013

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

66

> 1.477E+06

> 1.488E+06

> 1.485E+06

> 6.169

> 6.173

> 6.172

68

> 1.483E+06

> 1.484E+06

> 1.491E+06

> 6.171

> 6.171

> 6.173

70

> 1.503E+06

> 1.481E+06

> 1.521E+06

> 6.177

> 6.171

> 6.182

72

> 1.514E+06

> 1.501E+06

> 1.512E+06

> 6.180

> 6.176

> 6.180

pH values of aqueous phases were 5.32, 5.26 and 5.25, for mixtures 1, 2 and 3, respectively.

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
QSAR; KOWWIN calculation with a representative constituent of the substance
Principles of method if other than guideline:
Calculation based on KOWWIN v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
GLP compliance:
no
Type of method:
other: QSAR
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
6.73
Remarks on result:
other: QSAR result, no information on temperature and pH

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".

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
QSAR; KOWWIN calculation with a representative constituent of the substance
Principles of method if other than guideline:
Calculation based on KOWWIN v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
GLP compliance:
no
Type of method:
other: QSAR
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
5.91
Remarks on result:
other: QSAR result, no information on temperature and pH

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".

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
QSAR; KOWWIN calculation with a representative constituent of the substance
Principles of method if other than guideline:
Calculation based on KOWWIN v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
GLP compliance:
no
Type of method:
other: QSAR
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
7.72
Remarks on result:
other: QSAR result, no information on temperature and pH

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".

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
QSAR; KOWWIN calculation with a representative constituent of the substance
Principles of method if other than guideline:
Calculation based on KOWWIN v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
GLP compliance:
no
Type of method:
other: QSAR
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
6.89
Remarks on result:
other: QSAR result, no information on temperature and pH

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".

Endpoint:
partition coefficient
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
weight of evidence
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
secondary literature
Principles of method if other than guideline:
calculation according to the method of Leo and Hansch (1979) and Roberts (1991) as cited in HERA report
GLP compliance:
not specified
Type of method:
other: calculated
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
7.19
Remarks on result:
other: C16EO3
Type:
log Pow
Partition coefficient:
7.35
Remarks on result:
other: C16EO0
Type:
log Pow
Partition coefficient:
8.43
Remarks on result:
other: C18EO0
Type:
log Pow
Partition coefficient:
8.27
Remarks on result:
other: C18EO3
Endpoint:
partition coefficient
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
weight of evidence
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
secondary literature
Principles of method if other than guideline:
Published data, no information is given on test method.
GLP compliance:
not specified
Type of method:
other: not specified
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
6.65
Remarks on result:
other: alcohol, C16
Type:
log Pow
Partition coefficient:
7.19
Remarks on result:
other: alcohol, C18
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:
other: Calculation from experimentally derived Koc data using an equation form 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
Deviations:
no
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:
6.52
Remarks on result:
other: weight-averaged value
Details on results:
Weight-averaged log Koc of the whole substance based on normalized composition: 5.38.
This value was used in the rearranged TDG equation mentioned above resulting in a log Pow value of 6.52.
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
Justification for type of information:
QSAR; KOWWIN calculation, weight average
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, C16 AE and C18 AE).
GLP compliance:
no
Type of method:
other: QSAR
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
6.87
Remarks on result:
other: weight-averaged value

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 (taken from the EPIsuite v 4.10 report, 2012)

structure

SMILES notation used in calculation

EPI log Pow calc.

Alcohol, C16

CCCCCCCCCCCCCCCCO

6.73

Alcohol, C18

CCCCCCCCCCCCCCCCCCO

7.72

Alcohol ethoxylate, C16, 1 EO

OCCOCCCCCCCCCCCCCCCC

6.46

Alcohol ethoxylate, C18, 1 EO

OCCOCCCCCCCCCCCCCCCCCC

7.44

Alcohol ethoxylate, C16, 3 EO

OCCOCCOCCOCCCCCCCCCCCCCCCC

5.91

Alcohol ethoxylate, C18, 3 EO

OCCOCCOCCOCCCCCCCCCCCCCCCCCC

6.89

 

 

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

 

Mean log Pow calc.

Free alcohols (avg of C16 and C18)

7.23

C16-EO (avg of 1EO and 3EO)

6.19

C18-EO (avg of 1EO and 3EO)

7.17

 

Result:

Weight-averaged log Pow of the whole substance based on normalized composition: 6.87

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
weight of evidence
Study period:
10 Nov 2011
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
guideline study with acceptable restrictions
Remarks:
method not fully appropriate
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
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
> 8
Temp.:
22 °C
pH:
>= 6 - <= 7

Components

1

2

3

4

Peak area / %

19.96

19.94

26.40

25.82

21.88

21.98

31.76

32.27

Retention time / min

11.314

11.327

12.597

12.614

19.404

19.436

21.728

21.754

Capacity factor k

6.443

6.452

7.288

7.299

11.766

11.787

13.295

13.312

Log k

0.81

0.81

0.86

0.86

1.07

1.07

1.12

1.12

Log pow

8.2

8.2

8.4

8.5

9.4

9.4

9.6

9.6

Average log pow

First run: 9.0

Second run: 9.0

           

log pow (component) = 8.2

log pow (component) = 8.5

log pow (component) = 9.4

log pow (component) = 9.6

Description of key information

log Pow – experimental value (slow stirring method, OECD 123): > 6.17

log Pow - experimental value (HPLC method, OECD 117): > 8.0
log Pow - calculated from weight-averaged log Koc value: 6.52
log Pow - calculated using KOWWIN v1.68 (weight-averaged value): 6.87
log Pow - calculated using KOWWIN v1.68 (individual constituents): 5.91 – 7.72
log Pow - calculated using fragment calculation methods (Leo and Hansch, Roberts): 7.19 – 8.43 (avg of the individual values = 7.81)

Key value for chemical safety assessment

Log Kow (Log Pow):
7.07
at the temperature of:
25 °C

Additional information

The log Pow of the substance was determined experimentally using the slow stirring method according to OECD Guideline 123. Based on the results, the partition coefficient is deduced to be > 6.17. In another experiment (OECD 117, HPLC method) the log Pow > 8.0 was obtained. These results are of limited value for the derivation of the key value for chemical safety assessment, and the weight of evidence approach is applied.

The key value for chemical safety assessment is derived in accordance with experiment on the basis of various calculated log Pow values (average of values: 6.52, 6.87 and 7.81) for the substance.

 

The following types of calculations were applied:

1. a combination of calculations according to Leo and Hansch (1979) and Roberts (1991) as cited in the HERA report on AE (2009); the average of the overall range (log Pow 6.03 – 8.43) based on the individual values, i.e. log Pow = 7.32 , was used as input value for derivation of the key value

2. 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)

3. 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. Only the weight-averaged value was used as input value for derivation of the key value for chemical safety assessment.