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Physical & Chemical properties

Partition coefficient

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Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
2017
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Qualifier:
no guideline followed
Principles of method if other than guideline:
KOWWIN (the Log Octanol-Water Partition Coefficient Program) estimates the logarithmic octanol-water partition coefficient (log P) of organic compounds.  KOWWIN requires only a chemical structure to estimate a log P.
Structures are entered into KOWWIN by SMILES (Simplified Molecular Input Line Entry System) notations.
Type:
log Pow
Partition coefficient:
> 5.69 - <= 21.82
Temp.:
25 °C
pH:
7

The partition coefficient of the substance itself (UVCB) and the similar substances and constituents were estimated with EPISUITE 4.11 -KOWIN 1.68.

Diglyceryl distearate

OC(COCC(O)COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) =  14.16

Digyceryl stearate

OC(COCC(O)COC(=O)CCCCCCCCCCCCCCCCC)CO

Log Kow (KOWWIN v1.68 estimate) =  5.69

Diglyceryl tristearate

CCCCCCCCCCCCCCCCCC(=O)OCC(O)COCC(COC(=O)CCCCCCCCCCCCCCCCC)OCCCCCCCCCC CCCCCC

Log Kow (KOWWIN v1.68 estimate) = 21.82

1,2-Propanediol, 3,3'-oxybis

OCC(O)COCC(O)CO

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) =  -2.77

stearic acid

O=C(O)CCCCCCCCCCCCCCCCC

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) =  7.94

Log Kow (Exper. database match) =  8.23

Exper. Ref:  SANGSTER (1993)

Conclusions:
Log Kow (KOWWIN v1.68 estimate) = range 5.69 - 14.16
Executive summary:

The partition coefficient of the substance itself (a UVCB substance) is not available, therefore the partition coefficint values of the major constituents were estimated with EPISUITE 4.11 -KOWIN 1.68.

Log KOW = 14.16

Log KOW =  5.69

Log KOW = 12.84

Endpoint:
partition coefficient
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
Study period:
December 2017
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
test procedure in accordance with generally accepted scientific standards and described in sufficient detail
Qualifier:
no guideline available
Principles of method if other than guideline:
algebric calculation of the log of the ratio of solubility in octanol and solubility in water of target substance, experimentally determinated.
GLP compliance:
no
Type of method:
estimation method (solubility ratio)
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
Ester B is a white solid wax, to test its solubility in water and in ocatanol it was pulverised.
Analytical method:
other: algebric calculation of log solublity ratio
Key result
Type:
log Pow
Partition coefficient:
ca. 5.06
Temp.:
20 °C
pH:
ca. 6.2
Conclusions:
ESTER B logP(ow) is about 5.06
Executive summary:

The partition coefficient of Ester B was calculated by the ratio of solubilities in both water and in octanol, experimentally determined for the test material at 20 °C.

Using the flask method, the solubility of the test item in octanol was found to be between 39.7 to 43 g/L. The octanol solubility used in the Log POWcalculation was 43 g/L, with a conservative approach.

Water solubility of Ester B was evaluated with a preliminary test and a final test. The median final solubility of Ester B was found to be 0.37 mg/L at 20 °C and pH 6.2.

Based on the solubility of the substance in octanol and water, the partition coefficient (Log POW) of Ester B is considered to be about 5.06 at 20 °C, as expected, showing lipophilicity.

Description of key information

Key value for chemical safety assessment

Log Kow (Log Pow):
5.06
at the temperature of:
20 °C

Additional information

The partition coefficient value (log POW) of Ester B was calculated by the ratio of solubilities in water and in octanol, experimentally determined fot the test material at 20 °C.

Using the flask method, the solubility of the test item in octanol was found to be between 39.7 to 43 g/L. The octanol solubility used in the Log POW calculation was 43 g/L, with a conservative approach.

Water solubility of Ester B was evaluated with a preliminary test and a final test. The median final solubility of Ester B was found to be 0.37 mg/L at 20 °C and pH 6.2.

Based on the solubility of the substance in octanol and water, the partition coefficient (Log POW) of Ester B is considered to be about 5.06 at 20 °C.

According to ECHA REACH Regulation 1907/2006 guidance Log Kow can be calculated, if experimental testing including estimation from the individual solubilities is not possible, log Kow must normally be calculated by an appropriate numeric method based on the molecule’s structure. The calculated value for log P as well as details of the calculation method shall be provided.

The substance is a really lipofilic UVCB substance, with an estimated Log Kow > 8.3, therefore difficult to detect (applicability domain).

The estimated  Log Kow (KOWWIN v1.68 estimate)is in the range > 5.69 - <= 21.82