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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
2017-10-11 to 2017-10-11
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Remarks:
Well documented guideline study with GLP and no deviations.
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Version / remarks:
OECD Guideline No. 117 for Testing Chemicals (2004)
Deviations:
no
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient - HPLC Method)
Deviations:
no
GLP compliance:
yes
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
Test Item: Tall oil pitch, reaction product with triethylene glycol
Batch No.: LABO 16-02
CAS No.: 2135769-54-7
Purity: 100% (UVCB substance)
Appearance: Viscous (liquid), brown to black
Stability under test conditions: Not specified
Expiry date: 2018-11-14
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
> 4.74 - < 7.95
Temp.:
22.1 °C
Remarks on result:
other: pH not determined
Details on results:
The first test item signal reported a log Pow value that was less than the nitrate ion. For the remaining 4 test item signals two individual log Powvalues were derived under consideration of the first and second calibration and a mean value was calculated from these individual log Pow values. The log Pow of signals 3-5 were higher than the retention time of 4,4'-DDT. The log Pow of the teast item Tall oil pitch, reaction product with triethylene glycol.was determined to be 4.74-7.95 at 22.1 °C.

Table 3. Calibration data of the Reference Items

 

 

1stcalibration

2ndcalibration

Reference Item

Log Pow

T­R1[min]

k

logk

T­R2[min]

k

logk

2-Butanone

0.3

1.114

1.13

0.0531

1.068

1.04

0.0179

Benzonitrile

1.6

1.429

1.73

0.239

1.363

1.61

0.206

Nitrobenzene

1.9

1.589

2.04

0.309

1.525

1.92

0.282

Toluene

2.7

2.474

3.73

0.572

2.382

3.55

0.551

Isopropylbenzene

3.7

3.887

6.43

0.808

3.730

6.13

0.788

n-Butylbenzene

4.6

5.940

10.4

1.02

5.713

9.92

0.997

Fluoranthene

5.1

7.045

12.5

1.10

6.811

12.0

1.08

4,4’-DDT

6.5

11.566

21.1

1.32

11.861

21.7

1.34

 T­R1 Retention time 1. injection

 T­R2 Rentention time 2. injection

k Capacity factor reference item

Table 4. Slope, y intercept and correlation coefficient of the regression line.

 

1stCalibration

2ndCalibration

Slope

4.476

4.354

Y-Intercept

0.2667

0.4359

r2

0.9868

0.9897

r

0.9934

0.9948

Table 5. Average retention times for Tall oil pitch, reaction product with triethylene glycol.

 

1stcalibration

log Pow

Signal number

T­R1[min]

k

logk

 

2

5.669

9.84

0.993

4.74

3

17.311

32.1

1.51

7.02

4

19.169

35.7

1.55

7.20

5

27.682

51.9

1.72

7.95

 

Conclusions:
The log Pow of the teast item Tall oil pitch, reaction product with triethylene glycol.was determined to be 4.74-7.95 at 22.1 °C.
Executive summary:

The partition coefficient of Tall oil pitch, reaction product with triethylene glycol was determined using HPLC and according to OECD guideline 117. The log Pow of the teast item Tall oil pitch, reaction product with triethylene glycol was determined to be 4.74-7.95 at 22.1 °C.

Description of key information

The partition coefficient of Tall oil pitch, reaction product with triethylene glycol was determined using HPLC and according to OECD guideline 117. The log Pow of the teast item Tall oil pitch, reaction product with triethylene glycol was determined to be 4.74-7.95 at 22.1 °C.

Key value for chemical safety assessment

Additional information