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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
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)
GLP compliance:
no
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
< 1
Temp.:
25 °C
pH:
7.5
Details on results:
Retention times of the reference materials ranged from approximately 1.36 to 12.3 minutes, while that for the test material averaged 1.12 minutes. Table 1 summarizes retention times for reference materials, while Table 2 summarizes retention time, calculated k’, and log Pow values associated with elution of the test material. The estimated log Pow value was < 1.0, which is in fair agreement with the average value of log Pow = -1.75 estimated from the structure fragment calculation method of USEPA KOWWIN program for triethylene glycol, diethylene glycol, and tetraethylene glycol (USEPA, 2012).
The OECD Guideline gives recommendations for validating the results of this log Pow prediction by HPLC. For example, the value of log Pow derived from repeated measurements made under identical HPLC conditions and using the same set of reference substances should fall within a range of + 0.1 log units. Typically, the correlation coefficient R for the relationship between log k’ and log Pow for a set of test substances is around 0.9, corresponding to a variation in estimated octanol/water partition coefficient of log Pow ± 0.5 log units. The results of the present study meet or exceed these recommended validation criteria, where replicate log Pow determinations were identical, and the correlation coefficient (R) was 0.995.

Table 1. Measured Log POWand HPLC Retention Times for the Reference Materials

Sample ID

Retention Time (min)

Acetanilide (log POW= 0.725)

Methyl Benzoate (log POW= 2.26)

Chlorobenzene (log POW= 0.725)

Acetanilide (log POW= 3.06)

DDT (log POW= 6.33)

std mix 1

1.36

1.77

2.24

4.26

12.4

std mix 2

1.36

1.77

2.24

4.26

12.3

std mix 3

1.36

1.77

2.24

4.24

12.3

std mix 4

1.36

1.77

2.24

4.24

12.3

 

Table 2. Retention Time and Estimated Log POWValue

Sample ID

Retention Time (min)

K’

log k’

Log POW

Reaction mass of 3,6,9-trioxaundecane-1,11-diol and 2,2’-oxydiethanol and 2,2’-(ethylenedioxy)diethanol and 3,6,9,12-tetraoxatetrade-1

1.12

-0.0256

NA

<1.0

Reaction mass of 3,6,9-trioxaundecane-1,11-diol and 2,2’-oxydiethanol and 2,2’-(ethylenedioxy)diethanol and 3,6,9,12-tetraoxatetrade-2

1.12

-0.0274

NA

<1.0

Average

1.12

-0.0265

NA

<1.0

The t0 retention time from the Urea injection was 1.15 minutes.

Conclusions:
A log Pow value of < 1.0 was estimated from the HPLC retention time of Reaction mass of 3,6,9-trioxaundecane-1,11-diol and 2,2’-oxydiethanol and 2,2’-(ethylenedioxy)diethanol and 3,6,9,12-tetraoxatetrade.
Executive summary:

The octanol/water partition coefficient (log Pow) for Reaction mass of 3,6,9-trioxaundecane-1,11-diol and 2,2’-oxydiethanol and 2,2’-(ethylenedioxy)diethanol and 3,6,9,12-tetraoxatetrade was estimated following the OECD Guideline 117: HPLC method. A standard solution was prepared for calibration of log Pow versus HPLC retention time (capacity factor, log k’) relationship, which contained five reference compounds (25 mg/L each) having measured log Pow values ranging from 1.0 – 6.5. Analysis of this mixed standard solution, along with a similarly prepared solution of the test material produced HPLC retention times (tR) for each of the reference compounds and test material based on detection of chromatographic peaks by the UV-absorbance. The dead time (to) for the HPLC assay was determined from duplicate analyses of a solution containing an unretained substance (urea). A linear regression of the HPLC capacity factor (log k’) versus log Pow was made from the resulting data, giving a line with slope = 3.24, intercept = 3.13, and coefficient of determination (R2) = 0.990. From this resulting regression equation, a log Pow value of < 1.0 was estimated from the HPLC retention time of Reaction mass of 3,6,9-trioxaundecane-1,11-diol and 2,2’-oxydiethanol and 2,2’-(ethylenedioxy)diethanol and 3,6,9,12-tetraoxatetrade.

Description of key information

Key value for chemical safety assessment

Log Kow (Log Pow):
1
at the temperature of:
25 °C

Additional information