3-(4,4-dimethylcyclohex-1-en-1-yl)propanal

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

07-12-2009 to 17-12-2009

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Remarks:

Guideline study performed under GLP. All relevant validity criteria were met.

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

Deviations:

no

Qualifier:

according to guideline

Guideline:

OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Remarks:

inspected: May 2009 ; signature: September 2009

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

3.3

Temp.:

30 °C

pH:

ca. 6

Key result

Type:

Pow

Partition coefficient:

1 995

Temp.:

30 °C

pH:

ca. 6

Preliminary test

A preliminary assessment of the partition coefficient was made based by the KOWWIN calculation method (Epiwin® v3.10, for Microsoft Windows c/William Meylan,1994,1995) using the structure of the test item.

Log Pow estimate: 3.87

Approximate Pow: 7413

 

Definitive test

Calibration

The retention times, capacity factors (k) and log Pow values for the reference standards and test item are shown in the following tables:

Table 1

	RT1	RT2	RT3	RT4	RT5	Mean RT	STD	CV%	K	Log K	Log Pow
	min	min	min	Min	min	min
(T0) Dead time	3.60	3.60	3.60	3.60	3.62	3.60	0.01	0.21	0.00	-	-
Anisole	7.77	7.77	7.76	7.75	7.74	7.76	0.01	0.13	1.15	0.062	2.10
Ethyl Benzoate	9.02	9.01	8.99	8.99	8.98	9.00	0.01	0.16	1.50	0.175	2.60
Toluene	10.45	10.44	10.43	10.43	10.41	10.43	0.01	0.12	1.89	0.278	2.70
Ethyl Benzene	13.44	13.43	13.42	13.41	13.40	13.42	0.01	0.11	2.72	0.435	3.20
Cumene	16.95	16.94	16.93	16.92	16.90	16.93	0.02	0.09	3.70	0.568	3.70
Biphenyl	19.00	18.99	18.97	18.97	18.95	18.97	0.02	0.10	4.27	0.630	4.00
(T0) Dead time	3.60	3.62	3.60	3.60	3.62	3.61	0.01	0.26	0.00	-	-
Test Item	13.48	13.52	13.49	13.49	13.48	13.49	0.02	0.13	2.741	0.438	3.30

 

The partition coefficient was calculated using the following equation :

Log10 Pow = slope x Log10K + intercept

Where:

Slope 3.1726

Intercept 1.9143

Correlation 0.9917

 

Test item:

Mean log Pow: 3.30

Partition coefficient, Pow: 1995

Conclusions:

The partition coefficient of the test item was determined to be Pow = 1995 and log Pow = 3.30 at 30 °C and ca. pH 6.

Executive summary:

The n-octanol-water partition coefficient was determined using the HPLC method of EU Method A.8 and OECD Method 117 under GLP. The partition coefficient of the test item was determined to be Pow = 1995 and log Pow = 3.30 at 30 °C and ca. pH 6.

Applicant assessment indicates: As the test item contains no relevant dissociating functional groups, were testing to be carried out at neutral pH by expert judgement, the results would not be anticipated as being different to the results presented at pH 6. Pow = 1995 and log Pow = 3.30 at 30 °C and pH 7.

Description of key information

n-octanol/water: Pow = 1995 and log Pow = 3.30 at 30 °C and pH 7, EU Method A.8 – HPLC method, 2010

Key value for chemical safety assessment

Log Kow (Log Pow):

3.3

at the temperature of:

30 °C

Additional information

Key study : EU Method A.8, 2010 : The n-octanol-water partition coefficient was determined using the HPLC method of EU Method A.8 and OECD Method 117 under GLP. The partition coefficient of the test item was determined to be Pow = 1995 and log Pow = 3.30 at 30 °C and ca. pH 6.

Applicant assessment indicates: As the test item contains no relevant dissociating functional groups, were testing to be carried out at neutral pH by expert judgement, the results would not be anticipated as being different to the results presented at pH 6. Pow = 1995 and log Pow = 3.30 at 30 °C and pH 7.