2-(3,7-dimethylocta-2,6-dienyl)cyclopentan-1-one

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

Nov. 19, 2015-Jan. 14, 2016

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Justification for type of information:

REPORTING FORMAT FOR THE ANALOGUE APPROACH

1. HYPOTHESIS FOR THE ANALOGUE APPROACH
The analog substance has a very similar chemical structure to the substance being registered. The reported substance has a C8 carbon chain with two methyl groups and two double bonds, and the analog substance has a C9 carbon chain with two methyl groups and two double bonds in the same positions.

2. SOURCE AND TARGET CHEMICAL(S) (INCLUDING INFORMATION ON PURITY AND IMPURITIES)
Both the source and target substances were tested in very pure forms. The target substance was tested at 100% purity, and the source substance was tested at 99% purity with 1% tocopherol added as a preservative.

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2016

Report date:

2016

Materials and methods

Test guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

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

Test guideline 2

Qualifier:

according to guideline

Guideline:

EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)

GLP compliance:

yes

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

2-(3,7-dimethyl-2,6-nonadien-1-yl)-cyclopentane

Cas Number:

1206769-45-0

Molecular formula:

C16H26O

IUPAC Name:

2-(3,7-dimethyl-2,6-nonadien-1-yl)-cyclopentane

additive 1

Reference substance name:

3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-benzopyran-6-ol

EC Number:

233-466-0

EC Name:

3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-benzopyran-6-ol

Cas Number:

10191-41-0

Molecular formula:

C29H50O2

IUPAC Name:

2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chroman-6-ol

Test material form:

liquid

Study design

Analytical method:

high-performance liquid chromatography

Results and discussion

Partition coefficient

Key result

Type:

log Pow

Partition coefficient:

>= 5.57 - <= 5.66

Temp.:

40 °C

pH:

6

Details on results:

Three samples were taken from each test substance solution. The log P results ranged from an average of 5.57-5.66.

Any other information on results incl. tables

Log P

Sample	Peak	Pow	Log Pow	Average Log Pow
1	1	371,206	5.57	5.57 +/- 0.0012
2		369,179	5.57
3		369,915	5.57
1	2	411,288	5.61	5.61 +/- 0.0012
2		409,122	5.61
3		409,515	5.61
1	3	459,142	5.66	5.66 +/- 0.0011
2		456,816	5.66
3		457,661	5.66

 

Applicant's summary and conclusion

Conclusions:

The log P of methyl apritone ranges from 5.57-5.66.

Executive summary:

The octanol/water partition coefficient of methyl apritone was determined in an OECD guideline 117 test. Three solutions of methyl apritone were prepared and analyzed using HPLC. The average Log P results ranged from 5.57 -5.66.