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Partition coefficient

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Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
25 April 2017 - 06 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:
2.92
Temp.:
20 °C
pH:
>= 6.58 - <= 6.8
Details on results:
The partition coefficient 1-octanol/water (log Kow) at 20.0°C of isoborneol was found to be 2.92 ± 0.03 (pH 6.58 - 6.80).

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

ISOBORNEOL concentration in water phase, g/L

0.0009

0.0008

0.0013

0.0013

0.0007

0.0007

ISOBORNEOL concentration in 1-octanol phase, g/kg

0.8531

0.8915

1.3976

1.4042

0.6619

0.6461

ISOBORNEOL concentration in 1-octanol phase, g/L

0.7038

0.7355

1.1530

1.1585

0.5461

0.5330

Mass of ISOBORNEOL in water phase10E3, g

0.0045

0.0040

0.0087

0.0087

0.0023

0.0023

Mass of ISOBORNEOL in 1-octanol phase10E3, g

3.5190

3.6775

3.8049

3.8231

3.6589

3.5711

Mass of ISOBORNEOL in both phases10E3, g

3.5235

3.6815

3.8136

3.8318

3.6612

3.5734

Added mass of ISOBORNEOL10E3, g

4.0181

4.0181

4.0181

4.0181

4.0181

4.0181

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

782.00

919.38

886.92

891.15

780.14

761.43

log Pow= log(C1-octanol/Cwater)

2.89

2.96

2.95

2.95

2.89

2.88

Average log Pow+ standard deviation

2.93 ± 0.05

2.95 ± 0.00

2.89 ± 0.01

Average log Pow+ standard deviation

2.92 ± 0.03

Table 3. Measured pH values:

Vial number

1

2

3

4

5

6

pH before test

6.58

6.58

6.58

6.58

6.58

6.58

pH after test

6.68

6.66

6.73

6.75

6.80

6.76

Conclusions:
The experimentally obtained value of log Kow of isoborneol at 20.0 °C is 2.92.
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 isoborneol was found to be 2.92 ± 0.03 (pH 6.58 - 6.80).

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: OC(C(C(C1C2)(C)C)(C2)C)C1
Key result
Type:
log Pow
Partition coefficient:
2.85
Remarks on result:
other: QSAR predicted value

KOWWIN predicted that isoborneol 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 isoborneol is 2.85 (EPI-Suite, EPA USA / KOWWIN v1.68).

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 2.92.

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):
2.92
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 isoborneol was found to be 2.92 ± 0.03 (pH 6.58 - 6.80).

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.