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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:
05-Sept-16 to 18-Dec-16
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Remarks:
The study was conducted in accordance with international guidelines and in accordance with GLP. All relevant validity criteria were met.
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Version / remarks:
13-Apr-2204
Deviations:
no
Qualifier:
according to guideline
Guideline:
other: EC A.24, Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method
Version / remarks:
1-Mar-2016
Deviations:
no
Qualifier:
according to guideline
Guideline:
EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
Version / remarks:
Aug-1996
Deviations:
no
Principles of method if other than guideline:
- Principle of test: N/A
- Short description of test conditions: N/A
- Parameters analysed / observed: N/A
GLP compliance:
yes
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
>= 3 - <= 7.4
Temp.:
35 °C
pH:
7
Details on results:
The results of the HPLC method shows the calibration curve of the log k’ of the reference substances as function of log Pow, see Table 1. The equation of the regression line was: log k’ = 0.316 x log Pow – 0.784 (r = 0.994, n = 14).

The HPLC method was applied for the determination of the partition coefficient (Pow) of Reaction products of 3-methyl-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2- methylenedecahydro-1- naphthalenyl]-1-penten-3-ol, cyclized (Table 2).

Powof the test item

Substance

tr,1
[min]

tr,2
[min]

mean tr
(n=2)

log Pow

Pow

Area
%

 

 

 

 

 

 

 

Formamide (t0)

0.593

0.592

0.593

 

 

 

 

 

 

 

 

 

 

Benzylalcohol

0.760

0.760

 

1.1

 

 

Toluene

1.457

1.456

 

2.7

 

 

1,4-Dichlorobenzene

1.870

1.869

 

3.4

 

 

Dibenzyl

4.090

4.082

 

4.8

 

 

Triphenylamine

7.424

7.410

 

5.7

 

 

4,4’-DDT

10.585

10.568

 

6.5

 

 

Benzo[ghi]perylene

17.030

17.028

 

7.2

 

 

 

 

 

 

 

 

 

Test item peak 4

1.453

1.458

1.456

3.0

9.8 x 102

2.4

Test item peak 5

1.538

1.543

1.541

3.1

1.3 x 103

1.3

Test item peak 7

1.671

1.676

1.674

3.3

2.0 x 103

1.7

Test item peak 8

1.771

1.776

1.774

3.4

2.6 x 103

4.4

Test item peak 9

1.935

1.940

1.938

3.6

4.0 x 103

1.1

Test item peak 10

2.097

2.100

2.099

3.8

5.7 x 103

1.6

Test item peak 11

2.154

2.158

2.156

3.8

6.4 x 103

3.2

Test item peak 12

2.350

2.354

2.352

4.0

9.3 x 103

6.0

Test item peak 13

2.487

2.500

2.494

4.1

1.2 x 104

2.8

Test item peak 14

2.695

2.699

2.697

4.2

1.6 x 104

14

Test item peak 16

3.068

3.071

3.070

4.4

2.8 x 104

1.2

Test item peak 17

3.149

3.152

3.151

4.5

3.0 x 104

1.4

Test item peak 19

3.566

3.571

3.569

4.7

4.9 x 104

2.1

Test item peak 20

3.878

3.882

3.880

4.8

6.7 x 104

19

Test item peak 21

4.090

4.091

4.091

4.9

8.2 x 104

2.9

Test item peak 22

4.494

4.493

4.494

5.1

1.2 x 105

1.4

Test item peak 23

4.670

4.660

4.665

5.1

1.3 x 105

1.2

Test item peak 25

4.983

4.989

4.986

5.2

1.7 x 105

1.2

Test item peak 27

5.572

5.571

5.572

5.4

2.5 x 105

2.7

Test item peak 28

6.201

6.207

6.204

5.6

3.6 x 105

1.4

Test item peak 36

9.723

9.720

9.722

6.2

1.7 x 106

2.7

Test item peak 39

13.297

13.309

13.303

6.7

4.8 x 106

2.6

Test item peak 40

13.824

13.826

13.825

6.7

5.5 x 106

20

Test item peak 45

22.608

22.604

22.606

7.41

2.7 x 107

1.5

1 Estimated value, calculated by extrapolation of the calibration curve.

The Powand log Powvalues of the test item at neutral pH were:

 

Pow

log Pow

Area
%

Test item – peak 1

9.8 x 102

3.0

2.4

Test item – peak 2

1.3 x 103

3.1

1.3

Test item – peak 3

2.0 x 103

3.3

1.7

Test item – peak 4

2.6 x 103

3.4

4.4

Test item – peak 5

4.0 x 103

3.6

1.1

Test item – peak 6

5.7 x 103

3.8

1.6

Test item – peak 7

6.4 x 103

3.8

3.2

Test item – peak 8

9.3 x 103

4.0

6.0

Test item – peak 9

1.2 x 104

4.1

2.8

Test item – peak 10

1.6 x 104

4.2

14

Test item – peak 11

2.8 x 104

4.4

1.2

Test item – peak 12

3.0 x 104

4.5

1.4

Test item – peak 13

4.9 x 104

4.7

2.1

Test item – peak 14

6.7 x 104

4.8

19

Test item – peak 15

8.2 x 104

4.9

2.9

Test item – peak 16

1.2 x 105

5.1

1.4

Test item – peak 17

1.3 x 105

5.1

1.2

Test item – peak 18

1.7 x 105

5.2

1.2

Test item – peak 19

2.5 x 105

5.4

2.7

Test item – peak 20

3.6 x 105

5.6

1.4

Test item – peak 21

1.7 x 106

6.2

2.7

Test item – peak 22

4.8 x 106

6.7

2.6

Test item – peak 23

5.5 x 106

6.7

20

Test item – peak 24

2.7 x 107

7.4

1.5

Conclusions:
The log Pow values of the test item at neutral pH were range => 3.0 to <= 7.4.
Executive summary:

The HPLC method was applied for the determination of the partition coefficient (Pow) of Reaction products of 3-methyl-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2- methylenedecahydro-1-naphthalenyl]-1-penten-3-ol, cyclized.

Reference items ranging from a log Pow of 1.1 to 7.2 were used to form a calibration curve for the assessment of test item constiuents. The equation of the regression line was: log k’ = 0.316 x log Pow– 0.784 (r = 0.994, n = 14).

The log Pow values of the test item at neutral pH were range => 3.0 to <= 7.4.

Description of key information

Log Pow => 3.0 to <= 7.4, OECD 117 (and EC A.24 and OPPTS 830.7570), Anon. (2017).

Key value for chemical safety assessment

Additional information

As the substance is a UVCB the Log Pow is a range (which encompasses all its constituents, for those > 1 %) Log Pow => 3.0 to <= 7.4.