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Partition coefficient

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Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Remarks:
Internationally accepted method, EPI-Suite, EPA (USA)
Justification for type of information:
See attached the QMRF and QPRF for the QSAR model
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
Meylan, W.M. and P.H. Howard. 1995. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84: 83-92.
Specific details on test material used for the study:
SMILES: C1(C)(C)C(C2)CCC2(C)C1O
Key result
Type:
log Pow
Partition coefficient:
2.85
Remarks on result:
other: QSAR predicted value

KOWWIN predicted that test item has a log Kow of 2.85.

Conclusions:
The calculated log Pow is 2.85 (EPI-Suite, EPA USA/KOWWIN v1.68).
Executive summary:

The calculated log Pow of the substance D-alpha fenchol is 2.85 (EPI-Suite, EPA USA / KOWWIN v1.68).

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
12 June 2017 - 28 June 2017
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Remarks:
Test method according to EEC A.8 and OECD 107. GLP study.
Qualifier:
according to
Guideline:
EU Method A.8 (Partition Coefficient - Shake Flask Method)
Deviations:
no
Qualifier:
according to
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Deviations:
no
GLP compliance:
yes (incl. certificate)
Type of method:
flask method
Partition coefficient type:
octanol-water
Analytical method:
gas chromatography
Key result
Type:
log Pow
Partition coefficient:
2.93
Temp.:
20 °C
pH:
>= 6.37 - <= 6.5
Details on results:
The partition coefficient 1-octanol/water (log Kow) at 20.0°C of fenchol was found to be 2.93 ± 0.05 (pH 6.37 - 6.50).

Table 1. Results of measurements at 20 ºC:

Vial number

1

2

3

4

5

6

Temperature,°C

20.2

20.4

20.1

Volume of added stock solution, mL

1

1

1

1

1

1

Volume of water, mL

5

5

6.7

6.7

3.3

3.3

Volume of 1-octanol, mL

4

4

2.3

2.3

5.7

5.7

Volume 1-octanol phase/

volume of water phase

1:1

1:2

2:1

FENCHYL ALCOHOLconcentration in water phase, g/L

0.0011

0.0008

0.0015

0.0014

0.0007

0.0007

FENCHYL ALCOHOLconcentration in 1-octanol phase, g/kg

0.8515

0.8105

1.5732

1.5185

0.7856

0.7940

FENCHYL ALCOHOLconcentration in 1-octanol phase, g/L

0.7025

0.6687

1.2979

1.2528

0.6481

0.6551

Mass of FENCHYL ALCOHOL in water phasexE103, g

0.0055

0.0040

0.0101

0.0094

0.0023

0.0023

Mass of FENCHYL ALCOHOL in 1-octanol phasexE103, g

3.5125

3.3435

4.2831

4.1342

4.3423

4.3892

Mass of FENCHYL ALCOHOL in both phasesxE103, g

3.5180

3.3475

4.2932

4.1436

4.3446

4.3915

Added mass of FENCHYL ALCOHOLxE103, g

4.4096

4.4096

4.4096

4.4096

4.4096

4.4096

Table 2. Calculated values of partition coefficient 1-octanol/water

Vial number

1

2

3

4

5

6

Volume 1-octanol phase/volume of water phase

 

1:1

 

1:2

 

2:1

Pow= C1-octanol/Cwater

638.64

835.88

865.27

894.86

925.86

935.86

log Pow= log(C1-octanol/Cwater)

2.81

2.92

2.94

2.95

2.97

2.97

Average log Pow+ standard deviation

2.87 ± 0.08

2.95 ± 0.01

2.97 ± 0.0

Average log Pow+ standard deviation

2.93 ± 0.05

Table 3. Measured pH values:

Vial number

1

2

3

4

5

6

pH before test

6.07

6.07

6.07

6.07

6.07

6.07

pH after test

6.48

6.47

6.37

6.40

6.49

6.50

Conclusions:
The experimentally obtained value of log Kow of test item at 20.0 °C is 2.93.
Executive summary:

The partition coefficient 1-octanol/water (log Kow) of the test item was determined according to EEC method A.8 and OECD Guideline107, using the Shake Flask Method. The content of the substance in l-octanol and water was determined by a validated GC analytical method. The partition coefficient 1-octanol/water (log Kow) at 20.0°C of the test item was found to be 2.93 ± 0.05 (pH 6.37 - 6.50).

Description of key information

Key study. Test method according to OECD 107 / EU Method A.8 (shake flask method), GLP study. The partition coefficient 1-octanol/water (log Kow) at 20.0°C of the test item is 2.93.

Supporting study. EPI-Suite, KOWWIN v1.68. The calculated value of the partition coefficient 1-octanol/water (log Kow) for the test substance is 2.85.

Key value for chemical safety assessment

Log Kow (Log Pow):
2.93
at the temperature of:
20 °C

Additional information

Key study: The partition coefficient 1-octanol/water (log Kow) of the test item was determined according to EEC method A.8 and OECD Guideline107, using the Shake Flask Method. The content of the substance in l-octanol and water was determined by a validated GC analytical method. The partition coefficient 1-octanol/water (log Kow) at 20.0°C of fenchol was found to be 2.93 ± 0.05 (pH 6.37 - 6.50).

Supporting study. The partition coefficient 1-octanol/water (log Kow) of the test substance was determined by using EPI-Suite, KOWWIN v1.68. The calculated value was 2.85.