3,3,5-trimethylcyclohexyl methacrylate

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2005-12-22 to 2007-03-30

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

guideline study with acceptable restrictions

Qualifier:

according to guideline

Guideline:

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

Deviations:

no

GLP compliance:

no

Other quality assurance:

other: EN ISO 9001

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

5.25

Temp.:

20 °C

pH:

ca. 7

Test according to HPLC method

Summary of the results of the HPLC measurements of the reference compounds and the test item

Sample No.1)	tR1 (min)	tR2 (min)	tR (min)	k'	log k’ (x)	Log Pow (y)
0	0.86	0.85	0.855
1	1.48	1.49	1.485	0.737	-0.133	1.72)
2	1.97	1.98	1.975	1.310	0.117	2.12)
3	2.62	2.63	2.625	2.070	0.316	2.62)
4	3.06	3.08	3.07	2.591	0.413	3.22)
5	4.32	4.36	4.34	4.076	0.610	3.62)
6	5.59	5.63	5.61	5.561	0.745	4.02)
7	11.00	11.18	11.09	11.971	1.078	4.52)
8	12.53	12.71	12.62	13.760	1.139	4.82)
Test item	18.38			20.50	1.312	5.243)
Test item		18.57		20.72	1.316	5.253)
Mean value						5.253)

1)For the names of the reference compounds see below

2)Results from the EU test method A.8

3)Interpolated from linearized function log Pow = f(log k’) of the calibration data

 

The log Pow values of the test item fall within a range of +- 0.005 units, thus the test is satisfactory.

 

The linear regression of the log Pow of the reference substances against their log k’ has a coefficient of determination of 0.9817.

 

Result

The partition coefficient n-octanol / water (Pow) of the test item was determined according to the OECD guideline No. 117 and EU test method A.8 (Directive 92/69/EEC, Official Journal L 383 A) with the HPLC method.

 

Partition coefficient n-octanol water (Pow): log Pow = 5.25

 

Analytical Parameters

The measurements were performed under the following HPLC conditions:

Apparatus: HPLC System HP1100 (Agilent)

Stationary phase: 125 x 4.6 mm, Nucleosil 100-7 C18

Mobile phase: Methanol / water (67:33)

Injection volume: 20 µl

Temperature: ambient

Detection: Refractive index

 

Reference Compounds

No.	Reference Compound	Abbreviation (chromatogram)	Concentration
0	Urea (inert marker)	Harns	51.93 mg / 50 ml mobile phase
1	Acetophenone	Aceto	50.51 mg / 50 ml mobile phase
2	Methylbenzoate	Methyl	64.10 mg / 50 ml mobile phase
3	Ethylbenzoate	Ethylb	60.96 mg / 50 ml mobile phase
4	Benzophenone	Benzo	69.54 mg / 50 ml mobile phase
5	Phenylbenzoate	Phenyl	64.44 mg / 50 ml mobile phase
6	Benzylbenzoate	Benzyl	61.08 mg / 50 ml mobile phase
7	Phenanthrene	Phena	64.52 mg / 50 ml methanol
8	Dibenzyl	Dibenz	62.73 mg / 50 ml methanol
Test item			65.23 mg / 50 ml methanol

Executive summary:

The partition coefficient n-octanol / water (Pow) of the test item 3,3,5 -Trimethylcyclohexyl methacrylate (CAS 7779 -31 -9) was determined according to OECD guideline No. 117 and EU test method A.8 (Directive 92/69/EEC, Official Journal L 383 A) with the HPLC method.

Partition coefficient n-octanol / water: log Pow = 5.25

Description of key information

The octanol/water partition coefficient of 3,3,5-TRIMETHYLCYCLOHEXYL METHACRYLATE (CAS 7779-31-9) was determined by an experimental study performed in accordance with the OECD 117 Test Guideline.

 

The partition coefficient (log Kow) was determined to be equal to 5.25.

Key value for chemical safety assessment

Log Kow (Log Pow):

5.25

at the temperature of:

20 °C