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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:
28 February 2018 - 13 March 2018
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Reference:
Composition 0
Qualifier:
according to
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Deviations:
no
Qualifier:
according to
Guideline:
EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
Deviations:
no
GLP compliance:
yes (incl. certificate)
Type of method:
flask method
Partition coefficient type:
octanol-water
Test material information:
Composition 1
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
2.54
Temp.:
20 °C
pH:
6
Details on results:
The partition coefficient 1-octanol/water (log Kow) at 20.0°C of test item was found to be 2.54± 0.02 (pH 6).


Table 1: Test results

n-Octanol Double Distilled water Ratio

Repli-cation

Volume of

(mL)

3,3-Dimethyl-8,9-Dinorbornan-2-One

Concentration
(
mg/mL)

Amount (mg) of 3,3-Dimethyl-8,9-Dinorbornan-2-One Technical in

Pow

Mean

log Pow

Mean

n-Octanol

Double Distilled water

n-Octanol

Double Distilled water

n-Octanol

Double Distilled water

Total

1:1

R1

25

25

822.60

2.62

20565.00

65.50

20631

313.97

338.12

2.50

2.53

1:1

R2

25

25

840.07

2.32

21001.75

57.98

21060

362.26

2.56

1:2

R1

25

50

866.65

2.55

21666.25

127.50

21794

339.86

  343.11

2.53

2.54

1:2

R2

25

50

865.19

2.50

21629.75

124.90

21755

346.35

2.54

2:1

R1

50

25

448.51

1.29

22425.50

32.23

22458

347.95

354.48

2.54

2.55

2:1

R2

50

25

458.84

1.27

22942.00

31.78

22974

361.01

2.56

                                                                                                                                                            Over all mean±s.d

 

345.23

±

17.63

 

345.24

±

8.38

 

2.54
±

0.02

 

Table 2. Results of Method Validation - Accuracy, Precision and Specificity

Solution

Fortification Level (mg/mL)
(Nominal)

Repli-cation

Weight of Test Item

(g)

Fortified Conc. (mg/mL) A

Peak area

Analysed conc. (mg/mL)

B

% Recovery

(B/A x 100)

Accuracy

Mean

±

s.d

Precision
(as % rsd)

Specificity

Observed

Limit

n-Octanol saturated with Double distilled water

1

Standard

-

-

138.437

-

-

99.83

±

1.10

1.10

10.72

Specific to 3,3-Dimethyl-8,9-Dinorbornan-2-One Technical

R1

0.00265

1.058

14.161

1.051

99.34

R2

0.00266

1.062

14.180

1.052

96.06

R3

0.00298

1.190

16.208

1.203

101.09

Standard

-

-

132.948

-

-

1000

Standard

-

-

139.233

-

-

97.28

±

0.61

0.63

3.79

R1

0.0100

997.900

133.054

975.984

97.80

R2

0.0103

1027.837

135.383

993.068

96.62

R3

0.0098

977.942

129.888

952.761

     97.43

Standard

-

-

135.357

-

-

Double distilled water saturated with n-Octanol

1

Standard

-

-

132.070

-

-

95.81

±

0.27

0.28

10.72

R1

0.00589

1.176

29.794

1.126

95.81

R2

0.00590

1.178

29.789

1.126

95.64

R3

0.00569

1.136

28.620

1.082

95.28

Standard

-

-

136.438

-

-

50 

Standard

-

-

135.357

-

-

86.76

±

0.30

0.35

5.95

R1

0.00498

49.695

115.959

43.225

86.98

R2

0.00465

46.402

108.151

43.314

86.88

R3

0.00500

49.895

115.679

43.120

86.42

Standard

-

-

134.816

-

-

Conclusions:
The experimentally obtained value of log Kow of the test item at 20.0 °C is 2.54.
Executive summary:

The partition coefficient 1-octanol/water (log Kow) of the test item was investigated according to OECD Guideline107, using the Shake Flask Method. The content of the substance in l-octanol and water was examined by a validated HPLC analytical method. The partition coefficient 1-octanol/water (log Kow) at 20.0°C of the test item was found to be 2.54 ± 0.02 (pH 6).

Description of key information

Key study. Test method according to OECD 107 (shake flask method), GLP study. The partition coefficient 1-octanol/water (log Kow) at 20.0°C of the test item is 2.54.

Key value for chemical safety assessment

Log Kow (Log Pow):
2.54
at the temperature of:
20 °C

Additional information

Key study. The partition coefficient 1-octanol/water (log Kow) of the test item was investigated according to OECD Guideline107, using the Shake Flask Method. The content of the substance in l-octanol and water was examined by a validated HPLC analytical method. The partition coefficient 1-octanol/water (log Kow) at 20.0°C of the test item was found to be 2.54 ± 0.02 (pH 6).