Reaction mass of (E)-1-(3,6-dimethylcyclohex-3-en-1-yl)-2-methylpent-1-en-3-one and (E)-1-(4,6-dimethylcyclohex-3-en-1-yl)-2-methylpent-1-en-3-one

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

Experimental starting date: 08 January 2019. Experimental completion date: 17 May 2019

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

OECD Guideline 123 (Partition Coefficient (1-Octanol / Water), Slow-Stirring Method)

GLP compliance:

yes

Type of method:

slow-stirring method

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

Identification: PG-RAW-90-032
Chemical name: Reaction mass of (E)-1-(3,6-dimethylcyclohex-3-en-1-yl)-2-methylpent-1-en-3-one and (E)-1-(4,6-dimethylcyclohex-3-en-1-yl)-2-methylpent-1-en-3-one
CAS numbers: 2248118-61-6, 2248118-60-5
Appearance/Physical state: clear, colourless liquid
Batch: RDRW 534-93
Purity: 57.85% Constituents 1 and 2, 41.23% Constituents 3 and 4
Expiry / Retest date: 01 November 2020
Storage conditions: ~4 °C, in the dark

Analytical method:

gas chromatography

Type:

log Pow

Partition coefficient:

4.61

Temp.:

25 °C

pH:

>= 5.9 - <= 6.4

For each of the three test vessels, the slope of the correlation was tested statistically to ensure it did not differ significantly from zero.  This was performed using the t test and a probability value of P = 0.05 (critical t value with 2 degrees of freedom).  The results are summarized in the following table:

Vessel	A	B	C
Slope	3.54 x 10^-4	-2.04 x 10^-4	-8.54 x 10^-4
Value of t	0.615	0.762	2.53
Critical t value	3.18	4.30	4.30
Slope Statistically Different From Zero	No	No	No

As equilibrium was confirmed, the mean log10 Pow value, the standard deviation and variance was calculated for each vessel.  This then allowed the final variance weighted average and standard deviation to be calculated as the definitive result for the test.  The results are summarized in the following table:

Vessel	A	B	C
Mean log10Pow	4.59	4.61	4.61
Standard Deviation	3.94 x 10^-2	1.32 x 10^-2	3.02 x 10^-2
Variance	1.56 x 10^-3	1.75 x 10^-4	9.11 x 10^-4

Weighted average log10 Pow    : 4.61

Partition coefficient (Pow)    : 4.04 x 10^4

Variance weighted log10 Pow standard deviation : 3.22 x 10^-3

Validation

The linearity of the detector response with respect to concentration was assessed over relevant concentration ranges for each matrix analyzed.  In each case, the results were satisfactory.  The results are summarized in the following table:

Analysis	Matrix	Nominal Concentration Range (mg/L)	Correlation Coefficient (r)
Stock solutions and organic phases	acetone	5 to 25	1.000
Aqueous phases	hexane	0.2 to 1.8	1.000

Assessment of the aqueous sample recovery procedure was performed and proved adequate for the test; at a nominal concentration of 0.118 mg/L, a mean percentage recovery of 97.9% was obtained (n = 3, range 95.6 to 99.3%, RSD = 2.07).  Test sample concentrations have not been corrected for the recovery of analysis.

Conclusions:

The partition coefficient of PG-RAW-09-032 has been determined as log P 4.61 at 25 °C under OECD TG 123 (slow-stirring) in compliance with GLP.

Executive summary:

The partition coefficient of PG-RAW-09-032 has been determined as log P 4.61 at 25 °C under OECD TG 123 (slow-stirring).

Description of key information

 The partition coefficient of PG-RAW-09-032 has been determined as log P 4.61 at 25 °C under OECD TG 123 (slow-stirring)

Key value for chemical safety assessment

Log Kow (Log Pow):

4.61

at the temperature of:

25 °C