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Partition coefficient

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Endpoint:
partition coefficient
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Determination of Log Pow using EPIsuite v4.
Partition coefficient type:
octanol-water
Details on results:
SMILES : CN(C)(C)(CL)CCCN(C)(C)(CL)CCCCCCCCC=CCCCCCCCC
CHEM : Quaternary ammonium compounds, pentamethyltallow alkyltrimethylenedi-
, dichlorides
MOL FOR: C26 H56 CL2 N2
MOL WT : 467.66
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 6 | -CH3 [aliphatic carbon] | 0.5473 | 3.2838
Frag | 18 | -CH2- [aliphatic carbon] | 0.4911 | 8.8398
Frag | 2 | =CH- or =C< [olefinc carbon] | 0.3836 | 0.7672
Frag | 2 | >N< [+5 valence; single bonds;no H attach]|-6.6000 |-13.2000
Frag | 2 | Halogen {-CL,-Br,-F,-I} [Nitrogen attach] | 0.0001 | 0.0002
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = -0.0800

SMILES : CN(C)(C)(CL)CCCN(C)(C)(CL)CCCCCCCCC=CCCCCCCCC

CHEM  : Quaternary ammonium compounds, pentamethyltallow alkyltrimethylenedi-

, dichlorides

MOL FOR: C26 H56 CL2 N2

MOL WT : 467.66

------------------------------ EPI SUMMARY (v4.00) --------------------------

Log Kow (octanol-water):  0.00

Conclusions:
The Log Pow has been calculated to 0.0
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
2010
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Determination according to standardized method, no GLP compliance, results of the highest test concentration (10% of CMC) not used.
Qualifier:
according to guideline
Guideline:
OECD Guideline 123 (Partition Coefficient (1-Octanol / Water), Slow-Stirring Method)
Deviations:
yes
Remarks:
The log The pH (5) was not adjusted since the test substance is quaternized (not pH dependent). Since the guideline is not applicable for surfactants the critical micelle conentration (CMC) is taken into consideration.
GLP compliance:
no
Type of method:
shake-flask method to: flask method
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
0
Temp.:
25 °C
pH:
5
Remarks on result:
other: The Log Pow of the test substance has been determined by the sum of the Log Pow contribution from its major components.
Details on results:
The measurements were made at pH 5 and at an initial concentration of 8 mg/L in the water phase (ca 1% of the critical micelle concentration (CMC)). The Log Pow is represented as the sum of the Log Pow contribution from the major components in the test substance. The individual Log Pow for the components is given in the table below.

In the table below the result of the 1% of CMC test concentration are presented. In the aqueous phase at equilibrium of the 10% of the CMC concentration was slightly hazy and these results are therefore not presented here.

Components in the test substance

Log Pow 

N, N, N’, N’, N’-pentamethyl-N-hexadecyl-1,3-propanediammonium chloride

 -1.8

N, N, N’, N’, N’-pentamethyl-N-octadecylene-1,3-propanediammonium chloride

-1.5 

N, N, N’, N’, N’-pentamethyl-N-octadecyl-1,3-propanediammonium chloride.

-0.8

N, N, N-trimethyl-N-octadecylene ammonium chloride *

> 2.5 

N, N, N-trimethyl-N-octadecyl ammonium chloride*

> 2.3 

*Due to the low concentration of the mono quaternary compounds in the water phase the Log Pow can only be given as minimum values for these compounds

Conclusions:
The Log Pow of the test substance has been determined by the sum of the Log Pow contribution from its major components at two initial test concentrations. One at 1% of the CMC and one at 10% of the CMC. Depite the fact that the aqueous solution of the 10% of the CMC test was slightly hazy for both the 1 and 10% solutions a Log Pow of 0 was observed. The hazyness is probably caused by some small dropletts of octanol in the aqueous phase but as the log Kow of the substance is 0 this will not influence the final partitioning coefficient.
The Log Pow has been determined with the slow stirring test according to OECD 123 at two initial test concentrations of 1 and 10% if the CMC to 0.0 at 25°C at pH 5. The observed Log Pow is in perfect agreement with the calculated value of 0.0 of EPIsuite(v4.0)

Description of key information

The Log Pow of the test substance has been determined by the sum of the Log Pow contribution from its major components. The Log Pow has been determined to 0.0 at 25°C at pH 5. Furthermore, a calculation of the Log Pow has been performed using EPIsuite v4, which yields the same results as the measured value.

Key value for chemical safety assessment

Log Kow (Log Pow):
0
at the temperature of:
25 °C

Additional information

The Log Pow of the test substance has been determined by the sum of the Log Pow contributions from its major components.The Log Pow has been determined to 0.0 at 25°C at pH 5 with a starting concentration of 1% of the critical micelle concentration (CMC) in water. However, the value of Log Pow is the same upon addition of concentrations at 1 and 10% of the critical micelle concentration (cmc) into the water rich phase, where the 10% of the cmc was turbid and the 1% of cmc was not (visually). Although, it is worth mentioning that the avaliable guidelines are not applicable for surfactants, according to guideline OECD 123, the test substance should be added in the octanol rich phase. Nontheless, a calculation of the Log Pow has been performed using EPIsuite v4, which yields the same results as the measured value.