Exo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

Partition coefficient

Link to relevant study record(s)

Reference

Reference 1

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).

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

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).

Reference 2

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.