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Partition coefficient

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Endpoint:
partition coefficient
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
supporting study
Study period:
5 August 2010
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
study well documented, meets generally accepted scientific principles, acceptable for assessment
Qualifier:
equivalent or similar to
Guideline:
other: EPIsuite (KOWWIN v1.67 estimate)
Principles of method if other than guideline:
EPIsuite (KOWWIN v1.67 estimate).
GLP compliance:
no
Type of method:
other:
Partition coefficient type:
octanol-water
Analytical method:
other: Not relevant
Key result
Type:
log Pow
Partition coefficient:
>= 8.5 - <= 12.6
Temp.:
20 °C
Details on results:
For the 3 main components of V3000 comprising >50% of V3000, Log Kow has been calculated as follows:
Log Kow
C18:1 11.38
C18:2 11.16
C18:3 10.95
In order to estimate a range for the partition coefficient, further estimates were made for C12 (saturated) 2-ethylhexyl ester, calculated as Log Kow = 8.65; and C20 (saturated) 2-ethylhexyl ester, calculated as Log Kow =12.58.

For the 3 main components of V3000 (comprising >50% of V3000), the log Kow has been calculated to be:

C18:1 11.38

C18:2 11.16

C18:3 10.95

In order to estimate a range for the partition coefficient, further estimates were made for C12 (saturated) 2-ethylhexyl ester, calculated as Log Kow = 8.65 and C20 (saturated) 2-ethylhexyl ester, calculated as Log Kow =12.58.

In conclusion, the partition coefficient of V3000 is in the range 8.5 ≤ Log Kow ≤ 12.6.

Conclusions:
The partition coefficient of V3000 was calculated using EPIsuite to be 8.5 ≤ Log Kow ≤ 12.6
Executive summary:

In conclusion, the partition coefficient of V3000 is in the range 8.5 ≤ Log Kow ≤ 12.6

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
18 September 2010
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
yes
Remarks:
Under the conditions employed, no peaks were detected using the Diode Array Detector. Therefore a log Pow could not be calculated using the OECD guideline 117 method.
GLP compliance:
no
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
> 5.7
Temp.:
20 °C
pH:
7

HPLC mean retention times and Log Pow data for reference compounds used in study CES100002.

Reference compound

Detector

Mean retention time (mins)

Calculated log Pow

Thiourea

DAD

2.023

 

Naphthalene

DAD

4.231

3.58

Biphenyl

DAD

4.859

4.05

Phenanthrene

DAD

5.796

4.58

Bibenzyl

DAD

5.964

4.66

Fluoranthene

DAD

6.963

5.09

Triphenylamine

DAD

9.055

5.75

Conclusions:
LANKROPLAST V3000 appeared to partially dissolve after sonication in the mobile phase of 80:20 acetonitrile:water used in this study. However there was no measureable log Kow in this study since no peaks were detected. As no peaks were detected and due to the limited solubility of LANKROPLAST V3000 in the mobile phase, this would suggest that the log Kow value is greater than the highest standard used (Triphenylamine), which has a log Kow value of 5.7.
Executive summary:

LANKROPLAST V3000 appeared to partially dissolve after sonication in the mobile phase of 80:20 acetonitrile:water used in this study. However there was no measureable log Kow in this study since no peaks were detected. As no peaks were detected and due to the limited solubility of LANKROPLAST V3000 in the mobile phase, this would suggest that the log Kow value is greater than the highest standard used (Triphenylamine), which has a log Kow value of 5.7.

Description of key information

LANKROPLAST V3000 appeared to partially dissolve after sonication in the mobile phase of 80:20 acetonitrile:water used in this study. However there was no measureable log Kow in this study since no peaks were detected. As no peaks were detected and due to the limited solubility of LANKROPLAST V3000 in the mobile phase, this would suggest that the log Kow value is greater than the highest standard used (Triphenylamine), which has a log Kow value of 5.7.

The partition coefficient of Lankroplast V3000 was also calculated using EPIsuite and it is found to be in the range 8.5 ≤ Log Kow ≤ 12.6.

Key value for chemical safety assessment

Log Kow (Log Pow):
5.7
at the temperature of:
20 °C

Additional information