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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:
The study was conducted between 10 November 2015 and 04 April 2016.
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Remarks:
The study was considered to be a reliability 1 as it has been conducted according to OECD Test Guideline 123 using the slow stirring method and in compliance with GLP.
Qualifier:
according to
Guideline:
OECD Guideline 123 (Partition Coefficient (1-Octanol / Water), Slow-Stirring Method)
Deviations:
no
GLP compliance:
yes (incl. certificate)
Type of method:
slow-stirring method
Partition coefficient type:
octanol-water
Analytical method:
gas chromatography
Key result
Type:
log Pow
Partition coefficient:
4.32
Temp.:
25 °C
pH:
>= 5.8 - <= 9.8

 Results

The mean peak areas obtained for the stock solution analysis, organic phase analysis and aqueous phase analysis are shown in the following tables:

 

Stock Analysis

 

Solution

Mean Peak Area

Standard 167 mg/L

2.0036 x 107

Standard 164 mg/L

1.9762 x 107

Organic phase matrix blank

No significant response

Stock solution A

1.7627 x 107

Stock solution B

1.7983 x 107

Stock solution C

1.8612 x 107

 

Organic Phase Analysis

 

Solution

Mean Peak Area

Standard 176 mg/L

2.0263 x 107

Standard 160 mg/L

1.8249 x 107

Organic phase matrix blank

No significant response

Vessel A, 48.5 Hr organic phase sample

1.8471 x 107

Standard 153 mg/L

1.6243 x 107

Standard 151 mg/L

1.6609 x 107

Organic phase matrix blank

No significant response

Vessel A, 70.5 Hr organic phase sample

1.6260 x 107

Standard 163 mg/L

1.9894 x 107

Standard 161 mg/L

1.9887 x 107

Organic phase matrix blank

No significant response

Vessel A, 94.5 Hr organic phase sample

1.9139 x 107

Standard 151 mg/L

1.9032x 107

Standard 163 mg/L

2.0081x 107

Organic phase matrix blank

No significant response

Vessel A, 162.5 Hr organic phase sample

18731x 107

Vessel B, 162.5 Hr organic phase sample

1.8834x 107

Vessel C, 162.5 Hr organic phase sample

1.9176x 107

Vessel A, 168 Hr organic phase sample

1.8682x 107

Vessel B, 168 Hr organic phase sample

1.9265x 107

Vessel C, 168 Hr organic phase sample

1.8972x 107

  Organic Phase Analysis (continued)

 

Solution

Mean Peak Area

Standard 152 mg/L

1.8554 x 107

Standard 151 mg/L

1.8752 x 107

Organic phase matrix blank

No significant response

Vessel A, 210 Hr organic phase sample

1.9591 x 107

Vessel B, 210 Hr organic phase sample

1.8862 x 107

Vessel C, 210 Hr organic phase sample

1.9009 x 107

Vessel A, 215 Hr organic phase sample

1.9493 x 107

Vessel B, 215 Hr organic phase sample

1.9667 x 107

Vessel C, 215 Hr organic phase sample

1.8934 x 107

Standard 157 mg/L

1.9859 x 107

Standard 151 mg/L

1.9135 x 107

Organic phase matrix blank

No significant response

Vessel A, 234 Hr organic phase sample

1.9072 x 107

Vessel B, 234 Hr organic phase sample

1.9429 x 107

Vessel C, 234 Hr organic phase sample

1.9081 x 107

 

Table 9– Aqueous Phase Analysis

 

Solution

Mean Peak Area

Standard 1.14 mg/L

2.4541 x 105

Standard 1.01 mg/L

2.1132 x 105

Aqueous phase matrix blank

No significant response

Vessel A, 48.5 Hr aqueous phase sample

1.0081 x 106

Standard 1.07 mg/L

2.1688x 105

Standard 1.06 mg/L

2.1416x 105

Aqueous phase matrix blank

No significant response

Vessel A, 70.5 Hr aqueous phase sample

7.9793x 105

Standard 4.23 mg/L

8.8734x 105

Standard 4.12 mg/L

8.8298x 105

Aqueous phase matrix blank

No significant response

Vessel A, 94.5 Hr aqueous phase sample

1.0085x 106

Table – Aqueous Phase Analysis (continued)

 

Solution

Mean Peak Area

Standard 4.22 mg/L

9.6384x 105

Standard 4.12 mg/L

9.4660x 105

Aqueous phase matrix blank

No significant response

Vessel A,162.5Hr aqueous phase sample

1.0196x 106

Vessel B,162.5Hr aqueous phase sample

9.9429x 105

Vessel C,162.5Hr aqueous phase sample

1.0278x 106

Vessel A, 168 Hr aqueous phase sample

1.0540x 106

Vessel B, 168 Hr aqueous phase sample

1.2491x 106

Vessel C, 168 Hr aqueous phase sample

1.0371x 106

Standard 4.34 mg/L

9.9546 x 105

Standard 4.40 mg/L

1.0015 x 106

Aqueous phase matrix blank

No significant response

Vessel A, 210 Hr aqueous phase sample

1.0579x 106

Vessel B,210Hr aqueous phase sample

1.0674x 106

Vessel C,210Hr aqueous phase sample

1.0221x 106

Vessel A, 215 Hr aqueous phase sample

1.1387x 106

Vessel B, 215 Hr aqueous phase sample

1.0893x 106

Vessel C, 215 Hr aqueous phase sample

1.1210x 106

Standard 4.08 mg/L

9.5123x 105

Standard 4.10 mg/L

9.4640x 105

Aqueous phase matrix blank

No significant response

Vessel A, 234 Hr aqueous phase sample

1.0903x 106

Vessel B,234Hr aqueous phase sample

1.0730x 106

Vessel C,234Hr aqueous phase sample

1.0457x 106

The sampling times, analyzed concentration (mg/L) of the respective phases, aqueous phase pH and resulting partition coefficient values (as log10Pow) are shown in the following tables.  The mean stock solution concentration on analysis was 1.50 x 104mg/L.

 

Vessel A

Sample Number

Equilibration Time (Hours)

Organic Phase Concentration (mg/L)

Aqueous Phase Concentration (mg/L)

Aqueous Phase
 pH

Log10Pow

1

48.5

1.61 x 104

0.760

7.1

4.33

2

70.5

1.50 x 104

0.631

7.1

4.38

3

94.5

1.56 x 104

0.760

9.8

4.31

4

162.5

1.50 x 104

0.712

7.1

4.32

5

168

1.50 x 104

0.736

7.0

4.31

6

210

1.59 x 104

0.741

7.1

4.33

7

215

1.58 x 104

0.797

7.1

4.30

8

234

1.51 x 104

0.752

7.2

4.30

 

Vessel B

Sample Number

Equilibration Time (Hours)

Organic Phase Concentration (mg/L)

Aqueous Phase Concentration (mg/L)

Aqueous Phase
 pH

Log10Pow

1

162.5

1.51 x 104

0.695

6.2

4.34

2

168

1.54 x 104

0.873

5.8

4.25

3

210

1.53 x 104

0.747

6.0

4.31

4

215

1.60 x 104

0.762

6.4

4.32

5

234

1.54 x 104

0.740

6.1

4.32

 

Vessel C

Sample Number

Equilibration Time (Hours)

Organic Phase Concentration (mg/L)

Aqueous Phase Concentration (mg/L)

Aqueous Phase
 pH

Log10Pow

1

162.5

1.54 x 104

0.718

9.8

4.33

2

168

1.52 x 104

0.724

6.8

4.32

3

210

1.54 x 104

0.715

7.0

4.33

4

215

1.54 x 104

0.785

6.7

4.29

5

234

1.51 x 104

0.721

6.8

4.32

For each of the three test vessels, the slope of the correlation was tested statistically to ensure it did not differ significantly from zero. This was performed using the t test and a probability value of P = 0.05 (critical value = 2.45 for 6 degrees of freedom (vessel A) and 3.18 for 3 degrees of freedom (vessel B and vessel C)). The results are summarized in the following table:

 

Table

Vessel

A

B

C

Slope

-1.98 x 10-4

3.53 x 10-4

-1.81 x 10-4

Value of t

1.67

0.586

0.632

Slope Statistically Different From Zero

No

No

No

                                                                                              

As equilibrium was confirmed, the mean log10partition coefficient value, the standard deviation and variance was calculated for each vessel. This then allowed the final variance weighted average and standard deviation to be calculated as the definitive result for the test. The results are summarized in the following table:

Table14

Vessel

A

B

C

Mean Log10Pow

4.32

4.31

4.32

Standard Deviation

2.50 x 10-2

3.44x 10-2

1.65x 10-2

Variance

6.24 x 10-4

1.18 x 10-3

2.71x 10-4

 

Weighted average log10Pow                                                     : 4.32

Partition coefficient (Pow)                                                         : 2.08 x 104

Variance weighted log10Powstandard deviation       : 3.37 x 10-3

Validation

The linearity of the detector response with respect to concentration was assessed over relevant concentration ranges for each matrix analyzed during the determination of partition coefficient. In each case, the results were satisfactory with a correlation coefficient of at least 0.9998 being obtained. The results are summarized in the following table:

 

Table

Analysis

Matrix

Nominal Concentration Range

(mg/L)

Correlation Coefficient (r)

Stock solution and organic phases

Acetone: water saturated n‑octanol (99:1 v/v)

50 to 250

0.9998

Aqueous phases

iso-Octane

0.5 to 8.0

0.9999

 

Recovery of analysis of the aqueous phase sample extraction procedure was assessed and proved adequate for the test. At a nominal concentration of 0.2 mg/L, a mean percentage recovery of 86.4 % was obtained (n = 5, range 82.4 to 90.9%, RSD = 3.7%).

Conclusions:
The partition coefficient (Pow) of the test item has been determined at a test temperature of 25.0 ± 0.5°C, using the slow-stirring method. The results are summarized in the following table:

Vessel A B C
Mean Log10 Pow 4.32 4.31 4.32
Standard Deviation 2.50 x 10-2 3.44 x 10-2 1.65 x 10-2
Variance 6.24 x 10-4 1.18 x 10-3 2.71 x 10-4

Weighted average log10 Pow : 4.32
Partition coefficient (Pow) : 2.08 x 104
Variance weighted log10 Pow standard deviation : 3.37 x 10-3
Executive summary:

The partition coefficient of the test item, IFF 215 (Floriane), was determined to be 4.32, log10 Pow 2.08 x 104 according to OECD Test Guideline 123 using the stirring method.

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
supporting study
Study period:
The study was conducted between 22 May 2014 and 23 August 2014.
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Remarks:
The st udy was considered to be a reliability 1 as it has been conducted according to OECD Test Guideline 117 using the HPLC method and in compliance with GLP.
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
GLP compliance:
yes (incl. certificate)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
>= 5.06 - <= 5.59
Temp.:
30 °C
pH:
ca. 7
Details on results:
Preliminary estimate
The log10 Pow value was calculated to be 4.50.

Definitive test
Overall log10 Pow range: 5.06 to 5.59
Overall partition coefficient range: 1.13E+05 to 3.86E+05

In the absence of any relevant dissociating functional groups, no specific manipulation of the mobile phase pH was necessary to ensure that the test item was in an unionized form. Therefore the determination was performed at an approximately neutral pH.

Identification of the peaks of interest was performed with the assistance of analytical data provided by the Sponsor.

Calibration

The retention times of the dead time and the retention times, capacity factors (k') and log10Powvalues for the reference standards are shown in the following tables:

Dead Time

Retention Time (mins)

Mean Retention Time (mins)

Injection 1

Injection 2

Thiourea

2.088

2.095

2.092

Standard

Retention Time (mins)

Injection 1

Retention Time (mins)

Injection 2

Mean Retention Time (mins)

Capacity Factor (k')

Log10k'

Log10Pow

Benzene

3.362

3.362

3.362

0.607

-0.216

2.1

Toluene

4.162

4.169

4.166

0.992

-3.65 x 10-3

2.7

Naphthalene

4.939

4.946

4.943

1.363

0.135

3.6

Phenanthrene

8.611

8.604

8.608

3.115

0.494

4.5

Triphenylamine

17.122

17.114

17.118

7.185

0.856

5.7

DDT

22.882

22.882

22.882

9.940

0.997

6.5

Partition coefficient of sample

The retention times, capacity factor and log10Powvalue determined for the sample are shown in the following table:

Component

Injection

Retention Time (mins)

Capacity Factor (k')

Log10k'

Log10Pow

Mean Log10Pow

1

1

10.879

4.202

0.623

5.06

5.06

2

10.879

4.202

0.623

5.06

2

1

11.599

4.546

0.658

5.18

5.18

2

11.599

4.546

0.658

5.18

3

1

13.284

5.351

0.728

5.43

5.43

2

13.291

5.355

0.729

5.43

4

1

14.522

5.943

0.774

5.59

5.59

2

14.522

5.943

0.774

5.59

The percentage area normalization of the four peaks quantified is summarized in the following table:

Component

Mean Percentage Area (%)

Mean Log10Pow

1

2.7

5.06

2

88.0

5.18

3

5.5

5.43

4

3.8

5.59

Conclusions:
The partition coefficient range of the test item has been determined to be 1.13E+05 to 3.86E+05, log10 Pow 5.06 to 5.59.
Executive summary:

The partition coefficient of the test item, IFF 215 (Floriane), was determined to be 1.13E+05 to 3.86E+05, log10 Pow 5.06 to 5.59 according to OECD Test Guideline 117 using the HPLC method.

Description of key information

Two studies were carried out to determine the partition coefficient of the test item IFF 215 (Floriane). The results were as follows:

 
Study 41401226 (2014): The partition coefficient of the test item, IFF 215 (Floriane), was determined to be 1.13E+05 to 3.86E+05, log10 Pow 5.06 to 5.59 according to OECD Test Guideline 117 using the HPLC method
Study 41502515 (2016): The partition coefficient of the test item, IFF 215 (Floriane), was determined to be 2.08 x 104, log10 Pow 4.32 according to OECD Test Guideline 123 using the slow stirring method.

Key value for chemical safety assessment

Log Kow (Log Pow):
4.32
at the temperature of:
25 °C

Additional information