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Diss Factsheets

Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
01.09.2010
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2010
Report date:
2010

Materials and methods

Test guidelineopen allclose all
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient - HPLC Method)
Deviations:
no
GLP compliance:
no
Other quality assurance:
ISO/IEC 17025 (General requirements for the competence of testing and calibration laboratories)
Type of method:
HPLC method
Partition coefficient type:
octanol-water

Test material

Constituent 1
Reference substance name:
1,4-Benzenedicarboxylic acid, 1,4-diisononyl ester
EC Number:
700-453-0
Cas Number:
59802-05-0
Molecular formula:
C26H42O4
IUPAC Name:
1,4-Benzenedicarboxylic acid, 1,4-diisononyl ester
Test material form:
liquid

Study design

Analytical method:
high-performance liquid chromatography

Results and discussion

Partition coefficientopen allclose all
Key result
Type:
Pow
Partition coefficient:
>= 63 100 000 000 - <= 126 000 000 000
Temp.:
25 °C
pH:
8
Key result
Type:
log Pow
Partition coefficient:
>= 10.8 - <= 11.1
Temp.:
25 °C
pH:
8

Any other information on results incl. tables

Sample no.1)

tR1

[min]

tR2

[min]

mean tR

[min]

k’

log k’(x)

log POW(y)

0

1.20

1.20

1.20

---

---

---

1

1.96

1.97

1.97

0,642

-0.192

2.72)

2

2.21

2.21

2.21

0,842

-0.075

3.22)

3

2.45

2.45

2.45

1,042

0.018

4.13)

4

3.03

3.03

3.03

1,525

0.183

4.62)

5

4.30

4.31

4.31

2,592

0.414

6.22)

6

10.20

10.21

10.21

7,508

0.876

7.94)

Lower limit of log POW:

Test item

32.68

26.233

1.419

10.805)

Test item

32.64

30.233

1.480

11.105)

Mean value

10.8

Upper limit of log POW:

Test item

37.48

26.200

1.418

10.795)

Test item

37.50

30.250

1.481

11.115)

Mean value

11.1

1) For the names of the reference compounds see Details on Method

2) Results from the OECD guideline for the testing of chemicals No. 117: „Partition Coefficient (noctanol/ water), hplc method“, April 2004.

3) Results from: M. Harnisch et al.: J. Chromatogr. 282, 315-333 (1983).

4) Results from: W. Klein et al.: Chemosphere Vol. 17 No. 2, 361-386 (1988).

5) Extrapolated from linearized function log POW = f(log k’) of the calibration data.

The log POW-values of the test item fall within a range of ± 0.1 units, thus the test is satisfactory.

Applicant's summary and conclusion

Conclusions:
The partition coefficient n-octanol / water (POW) of the test item was determined according to OECD guideline no. 117 [adopted on 13 April 2004] and EU test method A.8 [Directive 92/69/EEC. Official Journal L 383 A 1992] with the hplc method.
Partition coefficient n-octanol / water (POW):
POW = 6.31 • 10E10 to 1.26 • 10E11
log POW = 10.8 to 11.1