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Partition coefficient

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Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
Experimental Starting Date: 03 December 2013 Experimental Completion Date: 10 March 2014
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Remarks:
Study conducted in compliance with agreed protocols, with no or minor deviations from standard test guidelines and/or minor methodological deficiencies, which do not affect the quality of the relevant results. The study report was conclusive, done to a valid guideline and the study was conducted under GLP conditions.
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient)
Deviations:
no
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
GLP compliance:
yes
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
>= 4.31 - <= 6.09
Temp.:
35 °C
pH:
7.33

Results

Preliminary estimate

Approximate solubility in n-octanol: greater than 1.04 x 105 mg/L

Approximate solubility in water:       less than 15.1 mg/L

Approximate partition coefficient:    greater than 6.89 x 103 (log Pow> 3.84)

Definitive test

Please see Attachment 2 for the Typical Chromatography.

Calibration

 

The dead time and the retention times, capacity factors (k′) and log10Pow values for the reference standards are shown in the following tables:

 

Table 3.10

 

Dead Time

Retention Time (min)

Mean Retention Time (min)

Injection 1

Injection 2

Formamide

1.686

1.686

1.686

 

Table 3.11

 

Standard

Retention Time (min)

Mean Retention Time (min)

Capacity Factor (k′)

log10k′

log10Pow

Injection 1

Injection 2

Hexane

4.648

4.647

4.648

1.76

0.245

3.90

Heptane

5.313

5.314

5.314

2.15

0.333

4.66

Octane

6.117

6.119

6.118

2.63

0.420

5.18

Nonane

7.107

7.108

7.108

3.22

0.507

5.65

Dodecane

11.532

11.534

11.533

5.84

0.766

6.10

Tetradecane

16.240

16.245

16.243

8.63

0.936

7.20

 

Partition coefficient of sample

 

The retention times, capacity factors and log10Pow values determined for the sample are shown in the following table:

 

Table 3.12

 

Peak

Injection

Retention Time (mins)

Capacity Factor (k′)

log10k′

log10Pow

Mean log10Pow

Pow

Mean Area%

1

1

4.947

1.93

0.286

4.34

4.31

2.05 x 104

3.47

2

4.843

1.87

0.272

4.28

2

1

5.459

2.24

0.350

4.63

4.64

4.39 x 104

3.38

2

5.525

2.28

0.357

4.66

3

1

6.134

2.64

0.421

4.94

4.99

9.74 x 104

7.31

2

6.343

2.76

0.441

5.03

4

1

6.637

2.94

0.468

5.15

5.15

1.42 x 105

9.33

2

6.638

2.94

0.468

5.15

5

1

7.115

3.22

0.508

5.33

5.33

2.14 x 105

23.2

2

7.119

3.22

0.508

5.33

6

1

7.702

3.57

0.552

5.53

5.53

3.38 x 105

23.6

2

7.707

3.57

0.553

5.53

7

1

8.309

3.93

0.594

5.71

5.71

5.18 x 105

23.7

2

8.308

3.93

0.594

5.71

8

1

8.911

4.29

0.632

5.88

5.88

7.67 x 105

5.27

2

8.931

4.30

0.633

5.89

9

1

9.744

4.78

0.679

6.09

6.09

1.23 x 106

0.676

2

9.728

4.77

0.679

6.09

 

Overall log10Pow:        4.31 to 6.09

Partition coefficient:  2.05 x 104 to 1.23 x 106

Conclusions:
Please see the Executive Summary for the Conclusion.
Executive summary:

The determination was carried out using the HPLC Method designed to be compatible with Method A8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004.

 

The test system consisted of a high performance liquid chromatograph with a suitable detector. A reverse phase HPLC column with a very low percentage of polar groups was used (e.g. C8, C18). The mobile phase contained at least 25% aqueous phase.

Conclusion

The partition coefficient of the test item has been determined to be in the range 2.05 x 104 to 1.23 x 106 (log10 Pow  4.31 to 6.09).

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
Experimental Starting Date: 03 December 2013 Experimental Completion Date: 10 March 2014
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Remarks:
Study conducted in compliance with agreed protocols, with no or minor deviations from standard test guidelines and/or minor methodological deficiencies, which do not affect the quality of the relevant results. The study report was conclusive, done to a valid guideline and the study was conducted under GLP conditions.
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient)
Deviations:
no
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
GLP compliance:
yes
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
>= 5.04 - <= 6.24
Temp.:
35 °C
pH:
7.33

Results

Preliminary estimate

Approximate solubility in n-octanol: greater than 1.04 x 105 mg/L

Approximate solubility in water:       less than 15.0 mg/L

Approximate partition coefficient:    greater than 6.95 x 103 (log Pow> 3.84)

Please see Attachment 2 for Typical Chromatography.

Calibration

 

The dead time and the retention times, capacity factors (k′) and log10Pow values for the reference standards are shown in the following tables:

 

Table 3.10

 

Dead Time

Retention Time (min)

Mean Retention Time (min)

Injection 1

Injection 2

Formamide

1.686

1.687

1.687

 

Table 3.11

 

Standard

Retention Time (min)

Mean Retention Time (min)

Capacity Factor (k′)

log10k′

log10Pow

Injection 1

Injection 2

Hexane

4.649

4.649

4.649

1.76

0.245

3.90

Heptane

5.316

5.316

5.316

2.15

0.333

4.66

Octane

6.123

6.124

6.124

2.63

0.420

5.18

Nonane

7.113

7.115

7.114

3.22

0.508

5.65

Dodecane

11.546

11.550

11.548

5.85

0.767

6.10

Tetradecane

16.275

16.279

16.277

8.65

0.937

7.20

Partition coefficient of sample

 

The retention times, capacity factors and log10Pow values determined for the sample are shown in the following table:

 

Table 3.12

 

Peak

Injection

Retention Time (mins)

Capacity Factor (k′)

log10k′

log10Pow

Mean log10Pow

Pow

Mean Area%

1

1

6.346

2.76

0.441

5.03

5.04

1.10 x 105

1.07

2

6.387

2.79

0.445

5.05

2

1

6.654

2.95

0.469

5.16

5.15

1.43 x 105

1.86

2

6.647

2.94

0.469

5.15

3

1

7.117

3.22

0.508

5.33

5.33

2.13 x 105

8.62

2

7.116

3.22

0.508

5.33

4

1

7.732

3.58

0.554

5.54

5.54

3.44 x 105

14.3

2

7.736

3.59

0.555

5.54

5

1

8.321

3.93

0.595

5.71

5.72

5.19 x 105

28.9

2

8.322

3.93

0.595

5.72

6

1

9.002

4.34

0.637

5.90

5.90

8.00 x 105

26.9

2

8.998

4.34

0.637

5.90

7

1

9.759

4.79

0.680

6.09

6.09

1.24 x 106

15.44

2

9.760

4.79

0.680

6.09

8

1

10.404

5.17

0.713

6.24

6.24

1.74 x 106

2.84

2

10.396

5.16

0.713

6.24

 

Overall log10Pow:        5.04 to 6.24

Partition coefficient:  1.10 x 105to 1.74 x 106

Conclusions:
Please see the Executive Summary for the Conclusion from the report.
Executive summary:

The determination was carried out using the HPLC Method designed to be compatible with Method A8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004.

 

The test system consisted of a high performance liquid chromatograph with a suitable detector. A reverse phase HPLC column with a very low percentage of polar groups was used (e.g. C8, C18). The mobile phase contained at least 25% aqueous phase.

Conclusion

The partition coefficient of the test item has been determined to be in the range 1.10 x 105 to 1.74 x 106(log10 Pow 5.04 to 6.24).

Endpoint:
partition coefficient
Type of information:
read-across from supporting substance (structural analogue or surrogate)
Adequacy of study:
weight of evidence
Justification for type of information:
1. Hypothesis for the analogue approach:
The hypothesis for the analogue approach is that both the registration substance, Hydrocarbons, C9-C11, n-alkanes, isoalkanes, <2% aromatics (target substance), and the test substances, Hydrocarbons, C8-C11, n-alkanes, isoalkanes, <2% aromatics (source substance) and Hydrocarbons, C9-C12, n-alkanes, isoalkanes, <2% aromatics (source substance), are produced from the same Fischer-Tropsch substance, GTL Gasoil, by fractional distillation.

The source substances contain the all of the constituents of the target substance. The substances have constituents that are part of the same homologous series and have many constituents in common. The substances therefore have qualitatively similar properties (RAAF Scenario 2 applies).
2. Source and target chemical(s)
The source substance Hydrocarbons, C8-C11, n-alkanes, isoalkanes, <2% aromatics is composed of linear, branched and cyclic hydrocarbons of chain length C8-C11
The source substance Hydrocarbons, C9-C12, n-alkanes, isoalkanes, <2% aromatics, is composed of linear, branched and cyclic hydrocarbons of chain length C9-C12
The target substance, Hydrocarbons, C9-C11, n-alkanes, isoalkanes, <2% aromatics, is composed of linear, branched and cyclic hydrocarbons of chain length C9-C11.
3. Analogue approach justification
The constituents of the source and target substances are all hydrocarbons. Identical constituents have identical physicochemical profiles. The source substances cover the full carbon chain length of the target substance.
Reason / purpose for cross-reference:
read-across source
Reason / purpose for cross-reference:
read-across source
Type:
log Pow
Partition coefficient:
>= 4.31 - <= 6.09
Temp.:
35 °C
pH:
7.33
Type:
log Pow
Partition coefficient:
>= 5.04 - <= 6.24
Temp.:
35 °C
pH:
7.33

Description of key information

The log Kow (constituents of the substance): ≥4.31 to ≤6.24 at 35°C and pH 7.3 (measured)
log Kow (constituents): 4.12 - 6.23 at 20°C (QSAR)

Key value for chemical safety assessment

Additional information

There are no reliable measured relative density data for the submission substance. However, reliable data are available for related substances in the relevant carbon number range, including other Fischer-Tropsch process-derived substances.

In OECD 117 studies using the HPLC method, which was conducted in compliance with GLP, Hydrocarbons, C8-C11, n-alkanes, isoalkanes, <2% aromatics (GTL Solvent GS160) and Hydrocarbons, C9 -C12, n-alkanes, isoalkanes, <2% aromatics (GTL Solvent GS170) had measured Kow values in the range ≥2.05 x 104 to ≤1.23 x 106 (log10 Kow ≥4.31 to ≤6.09) and 1.10 x 105 to 1.74 x 106 (log10 Kow ≥5.04 to ≤6.24) at 35°C and pH 7.3 respectively. The results are considered to be reliable and are used as weight of evidence.