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Physical & Chemical properties

Partition coefficient

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Administrative data

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Remarks:
The study was conducted according to an internationally recognised method, and under GLP. Test substance is adequately characterised. Therefore full validation applies.
Reason / purpose for cross-reference:
reference to same study
Reason / purpose for cross-reference:
reference to other study
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:
yes
Remarks:
The log POW values for Fluoranthene and DDT were taken from the EU guideline A.8. These values deviate from the corresponding OECD guideline 117. The values from EU guideline were chosen because registration of the compound is intended according REACH
Principles of method if other than guideline:
Not applicable
GLP compliance:
yes (incl. QA statement)
Remarks:
inspected on October 13 to 14, 2014 / signed on April 8, 2015
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
< 0.3
Temp.:
25 °C
pH:
7.39
Remarks on result:
other:
Remarks:
Peak 1 at 5.3%area (pH of the mobile phase and Temperature of the column)
Type:
log Pow
Partition coefficient:
ca. 0.93
Temp.:
25 °C
pH:
7.39
Remarks on result:
other:
Remarks:
Peak 2 at 5.3%area (pH of the mobile phase and Temperature of the column)
Type:
log Pow
Partition coefficient:
ca. 1.5
Temp.:
25 °C
pH:
7.36
Remarks on result:
other:
Remarks:
Peak 3 at 2.9%area (pH of the mobile phase and Temperature of the column)
Type:
log Pow
Partition coefficient:
ca. 2.35
Temp.:
25 °C
pH:
7.39
Remarks on result:
other:
Remarks:
Peak 4 at 3.9%area (pH of the mobile phase and Temperature of the column)
Type:
log Pow
Partition coefficient:
ca. 4
Temp.:
25 °C
pH:
7.39
Remarks on result:
other:
Remarks:
Peak 5 at 1.6%area (pH of the mobile phase and Temperature of the column)
Type:
log Pow
Partition coefficient:
ca. 4.6
Temp.:
25 °C
pH:
7.39
Remarks on result:
other:
Remarks:
Peak 6 at 1.5%area (pH of the mobile phase and Temperature of the column)
Type:
log Pow
Partition coefficient:
ca. 4.76
Temp.:
25 °C
pH:
7.39
Remarks on result:
other:
Remarks:
Peak 7 at 1.8%area (pH of the mobile phase and Temperature of the column)
Type:
log Pow
Partition coefficient:
ca. 5.33
Temp.:
25 °C
pH:
7.39
Remarks on result:
other:
Remarks:
Peak 8 at 1.8%area (pH of the mobile phase and Temperature of the column)
Type:
log Pow
Partition coefficient:
ca. 6
Temp.:
25 °C
pH:
7.39
Remarks on result:
other:
Remarks:
Peak 9 at 2.8%area (pH of the mobile phase and Temperature of the column)
Type:
log Pow
Partition coefficient:
ca. 6.18
Temp.:
25 °C
pH:
7.39
Remarks on result:
other:
Remarks:
Peak 10 at 6.2%area (pH of the mobile phase and Temperature of the column)
Type:
log Pow
Partition coefficient:
> 6.2
Temp.:
25 °C
pH:
7.39
Remarks on result:
other:
Remarks:
Peak 11 and12 at 70.1%area (pH of the mobile phase and Temperature of the column)

Reference Items

Measurement Data

The retention times (RT) which were recorded for the reference items are presented in the following table.

Table 4.7/1     Retention Times Reference Items

Compound

RT 1

RT 2

RT 3

RT 4

RT 5

RT 6

 

min.

min.

min.

min.

min.

min.

Thiourea

1.384

1.384

1.385

1.387

1.387

1.388

2-Butanone

1.722

1.722

1.724

1.726

1.727

1.728

Acetophenone

2.181

2.183

2.185

2.186

2.189

2.190

Naphthalene

5.346

5.359

5.365

5.363

5.374

5.384

Diphenylether

7.166

7.183

7.197

7.191

7.207

7.223

Phenanthrene

10.106

10.135

10.148

10.134

10.160

10.186

Fluoranthene

13.990

14.033

14.050

14.027

14.079

14.103

Triphenylamine

24.963

25.035

25.106

25.037

25.164

25.180

DDT

35.073

35.182

35.304

35.200

35.363

35.396

 

Calculated Values

For each reference item, the calculated capacity factors are presented in the following table.

Table 4.7/2     Capacity factors Reference Items

Compound

Retention Time
Mean

Retention Time
Stand. Dev.

Retention Time
Relative Stand. Dev.

K

 

min.

min.

%

 

Thiourea

1.386

0.002

0.137

0.000

2-Butanone

1.725

0.002

0.144

0.245

Acetophenone

2.185

0.003

0.156

0.577

Naphthalene

5.365

0.013

0.237

2.871

Diphenylether

7.194

0.020

0.273

4.191

Phenanthrene

10.145

0.027

0.269

6.320

Fluoranthene

14.047

0.040

0.285

9.136

Triphenylamine

25.081

0.084

0.335

17.097

DDT

35.253

0.123

0.349

24.437

 

 log POW/ log K

The values for log K and log POWof the reference items are presented in the following table:

Table 4.7/3   log K and log POWof Reference Items

Compound

log K

log POW

2-Butanone

-0.6113

0.30

Acetophenone

-0.2389

1.70

Naphthalene

0.4581

3.60

Diphenylether

0.6223

4.20

Phenanthrene

0.8007

4.50

Fluoranthene

0.9607

4.70*

Triphenylamine

1.2329

5.70

DDT

1.3880

6.20*

*log Kow as reported in the EU method A8. Note that these values are 5.1 for fluoranthene and 6.5 for DDT in OECD 117, 2004.

Correlation Results log K and log Pow

Dead time is 1.386 ± 0.002 minutes, with RSD 0.1%.

The RSD of the retention times of the reference items lay all below 0.4 %.

Equation of the regression:
log k = 0.3494 * log POW– 0.7731 with a coefficient of determination r2= 0.9937


 

Test Item

 Measurement Data

The retention times of the test item are presented in the following table:

Table 4.7/4     Retention Times Test Item

Measurement

Peak 1

Peak 2

Peak 3

Peak 4

 

tR(min.)

tR(min.)

tR(min.)

tR(min.)

Measurement 1

1.620

1.877

2.164

2.936

Measurement 2

1.622

1.875

2.166

2.935

Measurement 3

1.622

1.888

2.170

2.935

Mean

1.621

1.880

2.167

2.935

Standard Deviation

0.001

0.007

0.003

0.001

Measurement

Peak 5

Peak 6

Peak 7

Peak 8

 

tR(min.)

tR(min.)

tR(min.)

tR(min.)

Measurement 1

7.205

10.815

12.131

18.421

Measurement 2

7.195

10.796

12.123

18.409

Measurement 3

7.200

10.766

12.108

18.400

Mean

7.200

10.792

12.120

18.410

Standard Deviation

0.005

0.025

0.012

0.011

Measurement

Peak 9

Peak 10

Peak 11

Peak 12

 

tR(min.)

tR(min.)

tR(min.)

tR(min.)

Measurement 1

31.363

35.237

43.701

45.552

Measurement 2

31.269

35.105

43.685

45.540

Measurement 3

31.273

35.157

43.687

45.544

Mean

31.301

35.166

43.691

45.545

Standard Deviation

0.053

0.067

0.009

0.006

 

For further information about areas of each peak, please see the report.

Calculated Values

The calculated values of Capacity Factor, log Capacity Factor, logOWare presented in the report. The log POWwas calculated from the capacity factor as follows:

 

log POW= (log K + 0.7731) / 0.3494


 

Result and Validity

Result

The chromatogram of the test item gave 12 peaks. With the calibration function log K versus log POW, the corresponding log POWs of the peaks were determined as follows:

Table 4.7.5/Results

Peak

Mean Area
[mAU*min][1]

Rel. Area %

Mean Retention Time [min]

log POW
±Stand. Dev

1

0.692

5.272

1.621

< 0.3

2

0.703

5.348

1.880

0.930 ± 0.017

3

0.375

2.855

2.167

1.499 ± 0.005

4

0.514

3.916

2.935

2.351 ± 0.000

5

0.212

1.615

7.200

3.995 ± 0.001

6

0.204

1.550

10.792

4.593 ± 0.003

7

0.235

1.790

12.120

4.757 ± 0.001

8

0.232

1.769

18.410

5.330 ± 0.001

9

0.365

2.775

31.301

6.030 ± 0.002

10

0.391

2.970

35.166

6.181 ± 0.002

11

0.528

4.017

43.691

> 6.2

12

8.687

66.123

45.545

> 6.2

These values are the means ± standard deviations of three independent determinations.

Note that Peaks 11 and 12 eluted outside the isocratic part of the HPLC program. Thus the calculation of the log POWrelated to peaks 11 and 12 is not possible. However, we noted that Peaks 1, 11 and 12 lay outside the calibrated range (log POW0.3 - 6.2).

Therefore the log POWof the peak 1 is stated as < 0.3 and the log Pow of peaks 11 and 12 is stated as > 6.2 .

 

Validity

The validity criteria and results are presented in the following table:

Table 4.7/6     Validity Criteria and Results

Peak

Parameter

Criterion

Found

Assessment

1

Range (Max – Min. log POW)

< 0.1

0.008

valid

Value withinofItems

0.30 - 6.20

0.009

not valid*

2

Range (Max – Min. log POW)

< 0.1

0.032

valid

Value withinofItems

0.30 - 6.20

0.930

valid

3

Range (Max – Min. log POW)

< 0.1

0.009

valid

Value withinofItems

0.30 - 6.20

1.499

valid

4

Range (Max – Min. log POW)

< 0.1

0.001

valid

Value withinofItems

0.30 - 6.20

2.351

valid

5

Range (Max – Min. log POW)

< 0.1

0.002

valid

Value withinofItems

0.30 - 6.20

3.995

valid

6

Range (Max – Min. log POW)

< 0.1

0.006

valid

Value withinofItems

0.30 - 6.20

4.593

valid

7

Range (Max – Min. log POW)

< 0.1

0.003

valid

Value withinofItems

0.30 - 6.20

4.757

valid

8

Range (Max – Min. log POW)

< 0.1

0.002

valid

Value withinofItems

0.30 - 6.20

5.330

valid

9

Range (Max – Min. log POW)

< 0.1

0.004

valid

Value withinofItems

0.30 - 6.20

6.030

valid

10

Range (Max – Min. log POW)

< 0.1

0.005

valid

Value within Range of Ref. Items

0.30 - 6.20

6.181

valid

11

Range (Max – Min. log POW)

< 0.1

0.000

not calculable**

Value within Range of Ref. Items

0.30 - 6.20

6.461

not calculable**

12

Range (Max – Min. log POW)

< 0.1

0.000

not calculable**

Value within Range of Ref. Items

0.30 - 6.20

6.514

not calculable**

* The peak 1 of the test item lies close to the dead time of the method not within the range of log POWs of the reference items. Therefore, the corresponding log POWis stated as < 0.3.

** The calculation of the log POWof the test item peaks 11 and 12 is not possible, because the peaks eluted not in the isocratic part of the HPLC program. Extrapolation is not possible therefore.


[1]mAU = milli absorbance units

Conclusions:
The substance has potential to bioaccumulate in the environment, according to CLP classification criteria for aquatic chronic toxicity (major compounds with log Pow >4)
Executive summary:

The partition coefficients of the constituents of the test substance were measured according to the OECD 117/EU A8 guideline, HPC method under GLP. The system was calibrated with ten different reference substances, and the results for the sample were interpolated from the linear regression.

Description of key information

The data is relevant for classification in aquatic chronic toxicity hazard class, according to CLP criteria: the substance has potential for bioaccumulation (major compounds log Kow >4).
 It should also be of concern for PBT assessment.

Key value for chemical safety assessment

Additional information

A fully reliable experimental study, conducted according to a recognized OECD/EC method (HPLC) and under GLP, is available. It is considered as a key study. The results obtained on the constituents of the substance can be used for purpose of CSA.

Using he calibration function log K versus log POW established from the retention time obtained on the reference substances, the log POW of the 12 peaks detected on the chromatogram were determined as follows (means of three determinations):

Peak Rel. Area % log POW
±Stand. Dev
1 5.272 < 0.3*
2 5.348 0.930 ± 0.017
3 2.855 1.499 ± 0.005
4 3.916 2.351 ± 0.000
5 1.615 3.995 ± 0.001
6 1.550 4.593 ± 0.003
7 1.790 4.757 ± 0.001
8 1.769 5.330 ± 0.001
9 2.775 6.030 ± 0.002
10 2.970 6.181 ± 0.002
11 4.017 > 6.2*
12 66.123 > 6.2*

* peak outside the range of logKow of reference items

pH of the mobile phase : 7.39 ; Temperature of the column : 25 +/0.5°C.