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Diss Factsheets

Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
Experimental starting date: 22 November 2016 Experimental completion date: 24 November 2016
Reliability:
1 (reliable without restriction)

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2017
Report date:
2017

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

1
Chemical structure
Reference substance name:
Reaction products of fatty acids, C16-18, C18 unsatd. with Amines, polyethylenepoly-, triethylenetetramine fraction and 3-(C9–C15, C12 rich, alk-1-enyl)dihydro-2,5-furandione
EC Number:
947-263-6
Cas Number:
68478-81-9
Molecular formula:
C36H68N4 - C76H136N4O6
IUPAC Name:
Reaction products of fatty acids, C16-18, C18 unsatd. with Amines, polyethylenepoly-, triethylenetetramine fraction and 3-(C9–C15, C12 rich, alk-1-enyl)dihydro-2,5-furandione
Test material form:
liquid: viscous
Details on test material:
- Appearance: Dark red-brown, thick vuscous liquid
- Storage: Ambient room temperature, in a closed container
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 1 (Please see Attachment Section of this Summary).

Identification: X-19555
Appearance/Physical state: dark red/brown viscous liquid
Batch: 391318
Purity: UVCB
Retest date: 29 January 2017
Storage conditions: room temperature, in the dark

Results and discussion

Partition coefficient
Type:
log Pow
Partition coefficient:
> 1.1 - < 10
Temp.:
40 °C
pH:
3.2
Remarks on result:
other:
Remarks:
The partition coefficient of the test item has been determined as less than 12.6 to 4.79 x 104 and >1.0 x 1010, log10 Pow <1.1 to 4.68 and >10.0

Any other information on results incl. tables

Results

PreliminaryEstimate

Theestimatedlog10Powwas calculatedfor some representative structuresto be:     >10

 DefinitiveTest

Typical chromatography is presented in Appendix1 (Please see Attachment Section of this Summary).

Calibration

The retention times of the dead time and the retention times, capacity factors (k') and log10 Powvalues for the reference standards are shown in the following tables:

Table 2

Standard

Retention Time (mins)

Capacity Factor (k')

Log10k'

Log10Pow

Injection 1

Injection 2

Mean

Thiourea (dead time)

0.956

0.956

0.956

-

-

-

Benzyl alcohol

1.128

1.128

1.128

0.180

-0.744

1.1

Naphthalene

1.781

1.781

1.781

0.863

-6.40 x 10-2

3.6

Triphenylamine

3.920

3.920

3.920

3.10

0.492

5.7

1-Phenylnonane

11.126

11.128

11.127

10.6

1.03

7.1

1-Phenylundecane

20.648

20.645

20.647

20.6

1.31

8.1

1-Phenyldodecane

28.447

28.447

28.447

28.8

1.46

8.7

1-Phenyltridecane

39.410

39.423

39.417

40.2

1.60

9.4

1-Phenyltetradecane

54.939

54.954

54.947

56.5

1.75

10.0

The calibration curve from which the sample results were taken from is shown in the Figures section (Figure 1 - Please see Attachment Section of this Summary)

.

Partition coefficient of sample

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

Table 3

Peak

Injection

Retention Time (mins)

Capacity Factor (k')

Log10k'

Log10Pow

Mean
Log10Pow

Mean
Area %

1

1

0.937

-2.01 x 10-2

<-0.744

<1.1

<1.1

1.7

2

0.933

-2.36 x 10-2

<-0.744

<1.1

2

1

1.173

0.228

-0.643

1.51

1.50

3.9

2

1.170

0.224

-0.650

1.48

3

1

2.733

1.86

0.269

4.68

4.68

21.9

2

2.740

1.87

0.271

4.68

4

1

≥74.767

>56.5

>1.75

>10

>10.0

72.5

2

≥74.760

>56.5

>1.75

>10

Overall log10Pow:                    <1.1 to 4.68 and >10.0
Overall Partition coefficient: <12.6 to 4.79 x 104and >1.0 x 1010

Applicant's summary and conclusion

Conclusions:
The partition coefficient of the test item has been determined as less than 12.6 to 4.79 x 104 and >1.0 x 1010, log10 Pow <1.1 to 4.68 and >10.0. Approximately 72.5% of the test item by percentage area normalisation had a log10 Pow of >10.0.
Executive summary:

The determination was carried out by the HPLC Method, using a procedure 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.

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 containedat least 25% aqueous phase

Conclusion

The partition coefficient of the test item has been determinedas less than12.6 to 4.79 x 104and >1.0 x 1010, log10Pow <1.1 to 4.68 and>10.0. Approximately 72.5% of the test item by percentage area normalisation had a log10Powof >10.0.