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Physical & Chemical properties

Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
From June 21 to 23, 2010
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: well described study according to GLP and OECD guideline 117 without any deviation
Reason / purpose for cross-reference:
reference to same study
Reason / purpose for cross-reference:
reference to other study
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient)
Deviations:
no
GLP compliance:
yes (incl. QA statement)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
5.796
Temp.:
25 °C
pH:
5.5
Remarks on result:
other: SD: 0.011; mean area of peak 1: 29.7362 mAU*min
Type:
log Pow
Partition coefficient:
5.866
Temp.:
25 °C
pH:
5.5
Remarks on result:
other: SD: 0.012; mean area of peak 2: 1.5052 mAU*min
Details on results:
- Retention times of reference substances used for calibration: See table 2
- Dead time: 1.497 ± 0.002 min, RSD: 0.1%
- Equation of the regression: log k = 0.3731 * log Pow - 0.9205; with a coefficient of determination, r^2 = 0.9919
- See tables 3, 4 and 5 for more details

Table 2: Log K and log Pow of reference items

 

Compound

log K

log Pow

Acetophenone

-0.293

1.7

Naphthaline

0.4194

3.6

Diphenylether

0.585

4.2

Phenanthrene

0.7596

4.5

Fluoranthene

0.9317

4.7

Triphenylamine

1.2006

5.7

DDT

1.3615

6.2

 

Table 3: Retention time, capacity factor, log capacity factor and log Pow of test item

 

Peak

Measurement No.

RT 1 (min.)

Area peak 1 (mAU*min.)

K

log K

log Pow

Peak 1

1

27.410

30.7056

17.3140

1.2384

5.786

2

27.593

30.0671

17.4363

1.2415

5.794

3

27.901

28.4359

17.6421

1.2466

5.808

Mean

27.635

29.7362

 

 

5.796

Standard deviation

0.248

3.94%

 

 

0.011

Peak 2

1

29.003

1.1890

18.3784

1.2643

5.855

2

29.208

1.7916

18.5154

1.2675

5.864

3

29.549

1.5350

18.7432

1.2728

5.878

Mean

29.253

1.5052

 

 

5.866

Standard deviation

0.276

20.09%

 

 

0.012

log Pow was calculated from the capacity factor as follows: log Pow = (log K + 0.9205) / 0.3731

 

Table 4: Validity criteria and results

 

Peak

Parameter

Criterion

Found

Assessment

Peak 1

Range (Max – Min. log Pow)

< 0.1

0.022

valid

Value within range of ref. items

1.70 - 6.20

5.796 ± 0.011

valid

Peak

Range (Max – Min. log Pow)

< 0.1

0.023

valid

Value within range of ref. items

1.70 - 6.20

5.866 ± 0.012

valid

Conclusions:
Under the test conditions, the chromatogram of dimethyloctadiene gave two peaks with log Pow values of 5.796 ± 0.011 (peak 1: 29.7362 mAU*min) and 5.866 ± 0.012 (peak 2: 1.5052 mAU*min) at 25 ºC. It is believed that dimethyloctadiene consists mainly of the first peak, indicating that the log Pow should be regarded as 5.796 ± 0.011.
Executive summary:

A GLP study was conducted to determine the partition coefficient of dimethyloctadiene according to OECD Guideline 117, HPLC method.

 

Under the test conditions, the chromatogram of dimethyloctadiene gave two peaks with log Pow values of 5.796 ± 0.011 (peak 1: 29.7362 mAU*min) and 5.866 ± 0.012 (peak 2: 1.5052 mAU*min) at 25 ºC. It is believed that dimethyloctadiene consists mainly of the first peak, indicating that the log Pow should be regarded as 5.796 ± 0.011.

Description of key information

Under the test conditions, the chromatogram of dimethyloctadiene gave two peaks with log Pow values of 5.796 ± 0.011 (peak 1: 29.7362 mAU*min) and 5.866 ± 0.012 (peak 2: 1.5052 mAU*min) at 25 ºC. It is believed that dimethyloctadiene consists mainly of the first peak, indicating that the log Pow should be regarded as 5.796 ± 0.011.

Key value for chemical safety assessment

Log Kow (Log Pow):
5.796
at the temperature of:
25 °C

Additional information

Key study well described according to GLP and OECD guideline 117 without any deviation. Therefore the result may be used as end point for the partition coefficient.