Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Physical & Chemical properties

Partition coefficient

Currently viewing:

Administrative data

Link to relevant study record(s)

Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
29 June 2017 - 07 November 2017
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
other: EC Guideline A.24. Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method.
Version / remarks:
March 1, 2016.
Deviations:
no
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Version / remarks:
April 13, 2004.
Deviations:
no
Qualifier:
according to guideline
Guideline:
EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
Version / remarks:
August 1996
Deviations:
no
GLP compliance:
yes
Type of method:
HPLC method
Remarks:
The test item is a UVCB substance and consists of many compounds. Major part of the compounds does not have any ionisable group. Therefore the HPLC method was performed without buffering of the mobile phase (neutral pH).
Partition coefficient type:
octanol-water
Analytical method:
other: ultra performance liquid chromatographic method with spectrophotometric detection (UPLC-UV)
Key result
Type:
log Pow
Partition coefficient:
ca. 7.2
Temp.:
35 °C
pH:
ca. 7
Remarks on result:
other: Log Pq/w ere from < 0.3 to > 7.2, dependiing on the peak
Details on results:
The equation of the regression line was: log k’ = 0.330 x log Pow – 0.813 (r = 0.996, n = 20).

Powof the Test Item

Substance

Retention time (min)

log Pow

Pow

tr,1

tr,2

mean

Formamide (t0)

0.560

0.560

0.560

 

 

2-Butanone

0.655

0.656

0.656

0.3

 

Benzylalcohol

0.731

0.730

0.731

1.1

 

Nitrobenzene

0.903

0.901

0.902

1.9

 

Toluene

1.433

1.425

1.429

2.7

 

1,4-Dichlorobenzene

1.860

1.845

1.853

3.4

 

Biphenyl

2.509

2.485

2.497

4.0

 

Dibenzyl

4.198

4.151

4.175

4.8

 

Triphenylamine

7.781

7.672

7.727

5.7

 

4,4’-DDT

11.268

11.063

11.166

6.5

 

Benzo[ghi]perylene

17.869

17.788

17.829

7.2

 

TI208171_peak1

0.584

0.600

0.592

<0.3

<2.0´100

TI208171_peak2

0.652

0.653

0.653

<0.3

<2.0´100

TI208171_peak3

0.805

0.807

0.806

1.4

2.1´101

TI208171_peak4

1.178

1.182

1.180

2.6

4.0´102

TI208171_peak5

2.136

2.143

2.140

3.8

6.7´103

TI208171_peak6

2.465

2.473

2.469

4.1

1.2´104

TI208171_peak7

3.152

3.166

3.159

4.5

3.0´104

TI208171_peak8

3.703

3.715

3.709

4.7

5.5´104

TI208171_peak9

4.209

4.214

4.212

4.9

8.5´104

TI208171_peak10

6.791

6.812

6.802

5.6

4.3´105

TI208171_peak11

7.236

7.240

7.238

5.7

5.3´105

TI208171_peak12

7.607

7.610

7.609

5.8

6.3´105

TI208171_peak13

8.164

8.155

8.160

5.9

7.9´105

TI208171_peak14

8.477

8.465

8.471

5.9

8.9´105

TI208171_peak15

9.963

9.935

9.949

6.2

1.5´106

TI208171_peak16

11.814

11.773

11.794

6.4

2.6´106

TI208171_peak17

12.363

12.322

12.343

6.5

3.0´106

TI208171_peak18

14.344

14.313

14.329

6.7

4.8´106

TI208171_peak19

21.765

21.764

21.765

>7.2

>1.6´107

TI208171_peak20

21.905

21.904

21.905

>7.2

>1.6´107

 

Substance

Retention time (min)

log Pow

Pow

tr,1

tr,2

mean

TI208171_peak21

22.020

22.020

22.020

>7.2

>1.6´107

TI208171_peak22

22.081

22.081

22.081

>7.2

>1.6´107

TI208171_peak23

22.199

22.200

22.200

>7.2

>1.6´107

TI208171_peak24

22.248

22.249

22.249

>7.2

>1.6´107

TI208171_peak25

22.339

22.340

22.340

>7.2

>1.6´107

TI208171_peak26

22.391

22.391

22.391

>7.2

>1.6´107

TI208171_peak27

22.577

22.578

22.578

>7.2

>1.6´107

TI208171_peak28

22.775

22.777

22.776

>7.2

>1.6´107

Conclusions:
The HPLC method at neutral pH was applied for the determination of the partition coefficient (Pow) of the test item
The log Pow values of the test item at neutral pH ranged from < 0.3 to > 7.2, depending on the chromatogram peak.
The study was performed in accordance with EC A.24, OECD 117 and and EPA OPPTS 830.7550 and according to the principles of GLP.
Executive summary:

The HPLC method at neutral pH was applied for the determination of the partition coefficient (Pow) of the test item.

The log Pow values of the test item at neutral pH ranged from < 0.3 to > 7.2, depending on the chromatogram peak.

The equation of the regression line was: log k’ = 0.330 x log Pow– 0.813 (r = 0.996, n = 20).

The study was performed in accordance with EC A.24, OECD 117 and EPA OPPTS 830.7550 and according to the principles of GLP.

Description of key information

The goal of the study was the determination of the partition coefficient (Pow) of the test item.

The study was performed using the HPLC method at neutral pH, in accordance with EC A.24, OECD 117 and EPA OPPTS 830.7550 and according to the principles of GLP

The log Pow values of the test item at neutral pH ranged from < 0.3 to > 7.2, depending on the chromatogram peak.

The equation of the regression line was: log k’ = 0.330 x log Pow– 0.813 (r = 0.996, n = 20).

The lowest LogKow value that was reliably quantified (i.e. the response was within the calibration range), was LogKow = 1.4. The highest logKow value that was reliably quantified was Kow = 6.7. The high LogKow value is used as key value for chemical safety assessment.

Key value for chemical safety assessment

Log Kow (Log Pow):
6.7
at the temperature of:
35 °C

Additional information

[range measured LogKow: 1.4 - 6.7]

[range reference substances LogKow: <0.3 - >7.2]