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Physical & Chemical properties

Partition coefficient

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Link to relevant study record(s)

Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
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
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Version / remarks:
This method was chosen as it is a guideline study, but does have limitations with regard to surfactants in view of the possibility of emulsions being formed with partial solubility in water and octanol
Deviations:
yes
Remarks:
In view of initial concerns, it was decided to instead conduct comparative solubilities in water and octanol
Principles of method if other than guideline:
A normal shake-flask test with water, octanol and the test material was not considered possible to perform in view if the surface active properties of the substance.
The water solubility of Cocamide DIPA was attempted to be measured according to OECD test method TG 105, but was unable to be measured due to the physical properties of the mixture in that it was apparent that some constituents of the UVCB are more soluble in water than other constituents and a clear solution was difficult to obtain. After several attempts, dispersions were obtained.
However, even when there was apparent undissolved material, it was clear that a significant part of the substance does dissolve in water. This was confirmed by Ecotoxicity testing where a stock solution of 1000 mg/l was not clear in water, but 100 mg/l was only slightly hazy.
For the purposes of ecotoxicity testing, solubility was considered to be approximately 100 mg/l and was clear that a substantial part of the substance was soluble in excess of 100 mg/l. Laboratory records suggest 100 mg/l was 'virtually clear'. There was also a dose response in algae up to 100 mg/l implying that saturation is > 100 mg/l. Confirmation of dissolved active materials was conducted using HPLC.
For purposes of the CSA and to provide a minimum figure for estimation of comparative solubilities of the substance in water and octanol, the nominal figure of 100 mg/l seems appropriate.
Therefore, in view of the inability to determine a precise solubility, a figure of 100 mg/l has been used for further assessment.
For the octanol solubility, a sample of 4.5 g of the ‘dehydrated’ Cocamide DIPA was weighed into each of three glass vials equipped with screw caps. 2.5 ml of N-octanol was added to each vial, and the vials were shaken gently. The vials were equilibrated for one week in a gravity convection oven at approximately 35°C, with occasional agitation. Dissolution was apparent from the completely clear liquid in the vial with no separation.

GLP compliance:
no
Type of method:
flask method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
Cola®Liquid DC-5
Type:
log Pow
Partition coefficient:
4.25
Temp.:
35 °C
Remarks on result:
other: pH measurement not appropriate
Remarks:
A precise water solubility could not be determined in view of haze even when relatively dilute and a nominal figure of 100 mg/l (0.1g/) is used for water solubility based on visual observations and also on the result of Ecotoxicity tests showing a continued dose response up to 100 mg/l. In reality, most components of the substance will have a solubility in excess of 100 mg/l, but this is used for the calculation of the Kow. The solubility in octanol is very high and is considered effectively miscible. A nominal figure of 1800 g/l was determined
Details on results:
As a shake flask test could not be performed, comparative solubilities in water and octanol have been used to estimate the octanol-water partition coefficient.

A precise water solubility could not be determined in view of haze even when relatively dilute and a nominal figure of 100 mg/l (0.1g/) is used for water solubility based on visual observations and also on the result of Ecotoxicity tests showing a continued dose response up to 100 mg/l. In reality, most components of the substance will have a solubility in excess of 100 mg/l, but this is used for the calculation of the Kow.

The solubility in octanol is very high and is considered effectively miscible. A nominal figure of 1800 g/l was determined.

The relative solubilities are 1800 / 0.1 = 18000. This equates to Log 4.25
Conclusions:
As a result of the failed attempt at OECD 107, comparative solubility of the substance in octanol and in water was attempted.
The final results suggest a solubility in water of approximately 100 mg/l and a solubility in octanol of 4.5 g in 2.5 ml octanol (1800 g/l). It is considered miscible in octanol. The Kow is estimated as 1800 / 0.1 = 18000 or Log Kow 4.25. This is not an accurate assessment

Description of key information

As a result of the failed attempt at OECD 107, comparative solubility of the substance in octanol and in water was attempted.

The final results suggest a solubility in water of approximately 100 mg/l and a solubility in octanol of 4.5 g in 2.5 ml octanol (1800 g/l).  It is considered miscible in octanol. The Kow is estimated as 1800 / 0.1 = 18000 or Log Kow 4.25.  This is not an accurate assessment

Key value for chemical safety assessment

Log Kow (Log Pow):
4.25
at the temperature of:
35 °C

Additional information