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Physical & Chemical properties

Partition coefficient

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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:
5.15
Temp.:
25 °C
pH:
>= 5.24 - <= 5.3
Remarks on result:
other: std. dev. 0.018

The concentration of the test item in the aqueous and 1 -octanol phase was determined after 68, 70, 72 and 74 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

68

30.10

29.42

29.46

0.2142

0.1957

0.2103

70

29.96

29.16

29.95

0.2045

0.2085

0.2033

72

30.17

30.11

30.08

0.2167

0.2112

0.2204

74

29.46

29.97

30.42

0.2187

0.2129

0.2278

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

68

140500

150300

140100

5.148

5.177

5.146

70

146500

139900

147300

5.166

5.146

5.168

72

139200

142600

136500

5.144

5.154

5.135

74

139300

140800

133500

5.144

5.149

5.126

pH values of aqueous phases were 5.27, 5.30 and 5.24, for mixtures 1, 2 and 3, respectively.

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
supporting study
Study period:
13 Aug 2014
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)
Deviations:
yes
Remarks:
HPLC methodology may be considered inappropriate for surface active substances due to secondary interactions and sensitivity to fluctuations of ionic strength.
GLP compliance:
no
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
5.55
Temp.:
25 °C
Remarks on result:
other: no data about pH

Experimental results:

 

RT [min]

K

Log K

Log Pow

% area

Log Pow contribute

Peak 1

9.36

4.85

0.69

5.00

5.4

0.27

Peak 2

9.75

5.09

0.71

5.05

2.2

0.11

Peak 3

10.19

5.37

0.73

5.11

4.0

0.20

Peak 4

11.68

6.30

0.80

5.29

7.9

0.42

Peak 5

12.21

6.63

0.82

5.35

11.1

0.59

Peak 6

12.69

6.93

0.84

5.40

22.1

1.20

Peak 7

13.89

7.68

0.89

5.51

6.4

0.35

Peak 8

16.02

9.01

0.95

5.69

10.8

0.61

Peak 9

16.77

9.48

0.98

5.75

20.6

1.18

Peak 10

17.53

9.95

1.00

5.80

9.5

0.55

Sum

-

-

-

-

-

5.49

RT - retention time - average of two injections

Log Pow contribute = %area * Log Pow

Endpoint:
partition coefficient
Type of information:
mixture rules calculation
Adequacy of study:
supporting study
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
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:
4.69
Remarks on result:
other: weight-averaged value
Details on results:
Weight-averaged log Koc of the whole substance based on normalized composition: 3.9.
This value was used in the rearranged TDG equation mentioned above resulting in a log Pow value of 4.69.
Endpoint:
partition coefficient
Type of information:
mixture rules calculation
Adequacy of study:
supporting study
Study period:
2012
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
QSAR prediction
Principles of method if other than guideline:
The calculations were performed for the linear and branched 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 C13 AE).
GLP compliance:
no
Type of method:
other: QSAR
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
4.58
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 for each ‘sub’-group

Structure

SMILES notation used in calculation

EPI log Pow calc.

Alcohol, C12

CCCCCCCCCCCCO

4.77

Alcohol, br C12

CCCCCCCCCC(C)CO

4.70

Alcohol, C13

CCCCCCCCCCCCCO

5.26

Alcohol, br C13

CCCCCCCCCCC(C)CO

5.19

Alcohol ethoxylate, C12, 1 EO

OCCOCCCCCCCCCCCC

4.50

Alcohol ethoxylate, br C12, 1 EO

CCCCCCCCCC(C)COCCO

4.42

Alcohol ethoxylate, C13, 1 EO

OCCOCCCCCCCCCCCCC

4.99

Alcohol ethoxylate, br C13, 1 EO

CCCCCCCCCCC(C)COCCO

4.91

Alcohol ethoxylate, C12, 3 EO

OCCOCCOCCOCCCCCCCCCCCC

3.95

Alcohol ethoxylate, br C12, 3 EO

CCCCCCCCCC(C)COCCOCCOCCO

3.87

Alcohol ethoxylate, C13, 3 EO

OCCOCCOCCOCCCCCCCCCCCCC

4.44

Alcohol ethoxylate, br C13, 3 EO

CCCCCCCCCCC(C)COCCOCCOCCO

4.36

 

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

 

Mean log Pow calc.

Free alcohols (avg of C12 and C13)

4.98

C12-EO (avg of 1EO and 3EO, br + lin )

4.19

C14-EO (avg of 1EO and 3EO, br + lin)

4.68

 

Result:

Weight-averaged log Pow of the whole substance based on normalized composition: 4.58

Description of key information

log Pow - slow-stirring method: 5.15 at 25 °C

log Pow - HPLC method: 5.55

log Pow - calculated using KOWWIN v1.68 (weight-averaged value): 4.58
log Pow - calculated from weight-averaged log Koc value: 4.69

Key value for chemical safety assessment

Log Kow (Log Pow):
5.15
at the temperature of:
25 °C

Additional information

The most reliable value selected as key is the result of the slow-stirring experiment: log Pow = 5.15 at 25 °C.

The key value for chemical safety assessment is derived in a weight-of-evidence approach from the two calculated log Pow values (average of values: 4.69 and 4.58) for the substance Alcohols, C12-13, linear and branched, ethoxylated, < 2.5 EO (CAS No. 160901-19-9).

The HPLC result of 5.55 at 25 °C is in principle supporting, however HPLC methodology may be considered inappropriate for surface active substances due to secondary interactions and sensivity to fluctuations of ionic strength.

Furthermore, two types of 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 1.67 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.