2,6-dimethyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-2-en-1-ol

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

25 May to 21 June 2012

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

guideline study with acceptable restrictions

Remarks:

The study was conducted according to an internationally recognised method, and under GLP. The substance is adequately identified, but some data on composition is missing. Therefore validation applies with restrictions.

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient - Shake Flask Method)

Deviations:

yes

Remarks:

no isomers ratio; pH not recorded, but no ionisation anticipated

Principles of method if other than guideline:

Not applicable

GLP compliance:

yes (incl. QA statement)

Remarks:

11 March 2011

Type of method:

flask method

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

- Physical state/Appearance : Light yellow translucent liquid
- Storage : The test substance was stored at room temperature protected from direct sun light.

Analytical method:

gas chromatography

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

5

Temp.:

20 °C

pH:

ca. 0 - ca. 14

Details on results:

Estimated value:
QSAR determination gave 5.79 as the estimated value (Source: kowwinNT v. 1.68, EPI Suite, EPA).

Measured value:
40 mL of pre-saturated water were mixed with 4 mL of a 3.1 g/L test item stock solution in n-octanol.
The tubes were continuously rotated for 15 min and then centrifuged for 5 min at 3000 tr/min and 20 °C.
The test was reproduced using half and twice, respectively, the above volume ratio.
n-octanol:water 2:40 volume ratio Log Pow = 5.08 and 4.97
n-octanol:water 4:40 volume ratio Log Pow = 5.05 and 4.94
n-octanol:water 8:40 volume ratio Log Pow = 4.99 and 4.97
Mean Log Pow and observed interval = 5.00 [4.94 - 5.08]
The validity criteria were fulfilled: The six LogPow values fell within a range of ± 0.3 units.

Table 4.7/1: Partition coefficient – results

 

Ratio		40:4		40:2		40:8
Replicate tube		1	2	1	2	1	2
Mass balance (%)
		95.6	95.2	95.3	94.9	95.1	96.8
Calculated Log Pow		5.05	4.94	5.08	4.97	4.99	4.97

⁽¹⁾In the undiluted phase

 

Mean Log Pow and SD = 5.00 +/-0.05

The validity criteria were fulfilled: The six LogPow values fell within a range of ± 0.3 units.

The pH of the water phase was not measured.

Conclusions:

The substance has potential to bioaccumulate in the environment, according to CLP classification criteria for aquatic chronic toxicity (log Kow≥4).

Executive summary:

The partition coefficient of the test substance was determined under GLP according to EU A.8 guideline, flask method.

Determinations were conducted in duplicate for three solvents ratio, concentrations were measured using a GC-FID or HPLC validated method. Individual results fulfilled the validity criteria for reproducibility, and mass balance was satisfactory, so the average value is retained.

 

The log Kow has been determined to be 5.00 at 20 °C.

Description of key information

The data is relevant for classification in aquatic chronic toxicity hazard class, according to CLP criteria.

The substance has potential for bioaccumulation (log Kow>4).

Key value for chemical safety assessment

Log Kow (Log Pow):

5

at the temperature of:

20 °C

Additional information

A reliable experimental study, conducted according to a recognized EC method and under GLP, is available. Despite minor restrictions due to incomplete test item identification it is considered as key study, and the result is retained as key data.