Reaction products of pentaerythritol, propoxylated and 1-chloro-2,3-epoxypropane with hydrogen sulfide

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

19 March 2015 - 05 September 2015

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Reason / purpose for cross-reference:

reference to other study

Reason / purpose for cross-reference:

reference to other study

Reason / purpose for cross-reference:

reference to other study

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

Version / remarks:

(2008)

Deviations:

no

Qualifier:

according to guideline

Guideline:

OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)

Version / remarks:

(1995)

Deviations:

no

Qualifier:

according to guideline

Guideline:

EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)

Version / remarks:

(1996)

Deviations:

no

GLP compliance:

yes

Type of method:

estimation method (solubility ratio)

Partition coefficient type:

octanol-water

Analytical method:

other: SEC-ELSD

Type:

Pow

Partition coefficient:

> 16.1

Temp.:

20 °C

Remarks on result:

other: Estimated from the n-octanol (>1 kg/L) and the water solubility (62.1 g/L)

Key result

Type:

log Pow

Partition coefficient:

> 1.2

Temp.:

20 °C

Remarks on result:

other: Estimated from the n-octanol (>1 kg/L) and the water solubility (62.1 g/L)

Details on results:

FIRST SHAKE FLASK METHOD:
- The analysed concentration of the stock solution was 21.7 g/L.
- The nominal quantity in each test sample was 43.3 mg.
- The quantity analysed in each test sample ranged from 21.3 mg to 27.2 mg; recovery ranged from 49% to 63%
- No test substance was detected in the pretreated phases from the blank test sample
- After centrifugation, a white layer was observed between the 2 phases
- Based on the low recovery and the presence of a white layer between both phases, it was concluded that the results of the first shake-flask method are not reliable.

SECOND SHAKE FLASK METHOD:
- The response of the test substance in the n-octanol samples and 4 out of 6 water samples was below the lowest calibration standard. Quantification of the samples could not be performed.
- The analysed concentration of the stock solution was 7.24 g/L. It demonstrated that the test was performed at least at a two-times lower concentration level than the first shake flask method.
- Similarly to the first test, a white layer between the 2 phases was observed in the centrifuged samples.
- Testing at lower test levels was not possible, as the analytical method is not sensitive enough.
- It was concluded that the shake-flask method is not applicable to this substance

ESTIMATION METHOD:
- After the stirring period, the test mixture at a 1:1 (w/w) ratio was clear and no undissolved test item was observed.
- From this, it was concluded that the n-octanol solubility of the test substance at 20°C was >1 kg/L.
- The Pow is calculated from the n-octanol and water solubilities to be >16.1, corresponding with a log Pow of >1.2.

Conclusions:

In a GLP-compliant study in accordance with EC A.8 and OECD 107, the shake-flask method was found to be not applicable to this substance. The log Pow of the substance was estimated from the quotient of the n-octanol solubility and the water solubility to be >1.2.

Description of key information

The log Pow of the substance was estimated from the quotient of the n-octanol solubility and the water solubility to be >1.2 at 20 °C.

Additional information

Key value for chemical safety assessment: >1.2 at 20 °C

Determined in a GLP-compliant study in accordance with EC A.8 and OECD 107 (estimation method).