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Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
1 (reliable without restriction)

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2016
Report date:
2016

Materials and methods

Test guidelineopen allclose all
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient - HPLC Method)
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
GLP compliance:
yes
Type of method:
HPLC method

Test material

Constituent 1
Chemical structure
Reference substance name:
Schiff bases, benzylidene, C16-18 (even numbered) and C18-unsaturated alkyl
Molecular formula:
Not applicable - UVCB
IUPAC Name:
Schiff bases, benzylidene, C16-18 (even numbered) and C18-unsaturated alkyl
Constituent 2
Chemical structure
Reference substance name:
Benzaldehyde
EC Number:
202-860-4
EC Name:
Benzaldehyde
Cas Number:
100-52-7
Molecular formula:
C7H6O
IUPAC Name:
benzaldehyde
Test material form:
liquid
Specific details on test material used for the study:
Information as provided by the Sponsor. The Certificate of Analysis provided by the Sponsor is presented as Annex 3 (Please see Attachment section of this Summary).

Identification: PC 1427
Appearance/Physical state: Orange/brown Liquid
Batch: 1214SA002
Purity: 100%
Expiry date: Not supplied
Storage conditions: Room temperature in the dark

Results and discussion

Partition coefficient
Type:
log Pow
Partition coefficient:
0.94 - 10
Remarks on result:
other: log Pow 0.94 to > 10 (weighted average log10 Pow 8.31)

Any other information on results incl. tables

Results

 Preliminary Estimate

The log10Powwas calculated to be:    10.1

The full KOWWIN calculation is presented in Appendix 3 - Please see Attachment Section.

DefinitiveTest

Typical chromatography is presented in Appendix 2 - Please see Attachment Section.

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:

Table 10

Dead time

Retention Time (mins)

Mean retention time (mins)

Injection 1

Injection 2

Thiourea

0.911

0.911

0.911

Table 11

Standard

Retention time (mins)

Capacity factor (k')

Log10k'

Log10Pow

Injection 1

Injection 2

Mean

2-Butanone

1.054

1.050

1.052

0.155

-0.809

0.3

Toluene

1.713

1.712

1.712

0.879

-5.58 x 10-2

2.7

Phenanthrene

2.322

2.322

2.322

1.55

0.190

4.5

DDT

5.552

5.553

5.553

5.10

0.707

6.5

Nonylbenzene

13.666

13.683

13.674

14.01

1.15

7.1

Phenylundecane

26.616

26.658

26.637

28.2

1.45

8.1

Phenyldodecane

37.608

37.637

37.623

40.3

1.61

8.7

Phenyltridecane

53.388

53.370

53.379

57.6

1.76

9.4

Phenyltetradacane

76.536

76.525

76.530

83.1

1.92

10.0

Please see Attachment section for Calibration Curve.

Partition coefficient of sample

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

Table 12

Peak[CP1] 

Injection

Retention time (mins)

Capacity factor (k′)

Log10k'

Log10Pow

Mean Area %

1

1

1.107

0.216

-0.666

0.945

14.6

2

1.106

0.214

-0.669

0.935

2

1

45.693

49.2

1.69

9.22

6.97

2

45.615

49.1

1.69

9.21

3

1

49.413

53.2

1.73

9.34

14.1

2

49.315

53.1

1.73

9.34

4

1

52.318

56.4

1.75

9.43

8.24

2

52.208

56.3

1.75

9.42

5

1

56.074

60.6

1.78

9.53

14.6

2

56.027

60.5

1.78

9.53

6

1

69.557

75.4

1.88

9.87

18.3

2

69.500

75.3

1.88

9.87

7

1

75.141

81.5

1.91

9.99

18.4

2

75.007

81.3

1.91

9.98

8

1

107.972

118

2.07

>10.0

4.74

2

107.949

118

2.07

>10.0

 


 

Log10Pow:                  0.94 to greater than 10.0
Partition coefficient:  8.71 to greater than 1 x 1010

The weighted average log10Powwas calculated using all integrated peaks, excluding Peak 8 (see Discussion, Section in Overall remarks, attachments section below).

Weighted average log10Pow:  8.31

Applicant's summary and conclusion

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

The determination was carried out using the HPLC Method designed to be compatible with Method A.8 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 and Method 830.7570 of the OCSPP Guidelines.

The test system consisted of a high performance liquid chromatograph with an appropriate detector. A reverse phase HPLC column with a very low percentage of polar groups was used and the mobile phase contained at least 25 % aqueous phase.

Conclusion

The partition coefficient has been determined to be in the range of 8.71 to greater than
1 x 1010, log10 Pow0.94 to > 10 (weighted average log10Pow8.31). The results are shown in the following table:

Table 13

Peak

Partition coefficient

Log10Pow

Area percent[CP1] 

1

8.71

0.940

14.6

2

1.64 x 109

9.22

6.97

3

2.17 x 109

9.34

14.1

4

2.66 x 109

9.43

8.24

5

3.41 x 109

9.53

14.6

6

7.35 x 109

9.87

18.3

7

9.66 x 109

9.99

18.4

8

>1 x 1010

>10

4.74