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EC number: 204-712-4 | CAS number: 124-76-5
Partition coefficient
Administrative data
Link to relevant study record(s)
- 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
- Guideline:
- EU Method A.8 (Partition Coefficient - Shake Flask Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- 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).
- 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
- 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).
Referenceopen allclose all
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 phase∙10E3, g |
0.0045 |
0.0040 |
0.0087 |
0.0087 |
0.0023 |
0.0023 |
Mass of ISOBORNEOL in 1-octanol phase∙10E3, g |
3.5190 |
3.6775 |
3.8049 |
3.8231 |
3.6589 |
3.5711 |
Mass of ISOBORNEOL in both phases∙10E3, g |
3.5235 |
3.6815 |
3.8136 |
3.8318 |
3.6612 |
3.5734 |
Added mass of ISOBORNEOL∙10E3, 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 |
KOWWIN predicted that isoborneol has a log Kow of 2.85.
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.
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