Registration Dossier

Diss Factsheets

Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
The study was conducted between 16 November 2016 and 22 December 2016.
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2016
Report date:
2016

Materials and methods

Test guidelineopen allclose all
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient - HPLC Method)
Deviations:
no
Qualifier:
according to guideline
Guideline:
EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
Deviations:
no
GLP compliance:
yes (incl. QA statement)
Type of method:
HPLC method
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
11-oxahexadecan-16-olide
EC Number:
222-225-5
EC Name:
11-oxahexadecan-16-olide
Cas Number:
3391-83-1
Molecular formula:
C15H28O3
IUPAC Name:
11-oxahexadecan-16-olide
Test material form:
liquid
Specific details on test material used for the study:
Lot No.: VE00441526
Aspect: colourless liquid, may crystallize
Purity: 98.8% (major peak)

Study design

Analytical method:
high-performance liquid chromatography

Results and discussion

Partition coefficient
Key result
Type:
log Pow
Partition coefficient:
4.3
Temp.:
35 °C
pH:
7
Remarks on result:
other:
Remarks:
The determination was performed at 35 °C (temperature of the column) but the value obtained can be considered to represent the value at an unspecified, probably ambient temperature.
Details on results:
Under the conditions of the test, the chromatograms of the test substance show one peak at an average retention time of 8.457 minutes, corresponding to a partition coefficient (log value) of 4.3.
The determination was performed at 35 °C (temperature of the column), but the value obtained can be considered to represent the value at an unspecified, probably ambient temperature since no mention is made in the guidelines of the temperature at which the tabulated reference substances lo Pow values were determined. Partition coefficients of the test and reference substances are assumed to vary with the temperature in the same way.

Any other information on results incl. tables

Partition coefficient determination by reverse-phase HPLC

Reference substances

Log Pow

tR1

tR2

tRm

k

Log k

Thiourea

 

2.113

2.113

2.11

 

 

Benzyl alcohol

1.1

2.604

2.602

2.60

0.232

-0.635

Benzene

2.1

3.563

3.560

3.56

0.686

-0.164

Toluene

2.7

4.301

4.297

4.30

1.035

0.015

1,4 -Dichlorobenzene

3.4

5.181

5.175

5.18

1.451

0.162

Cumene

3.7

6.055

6.048

6.05

1.864

0.270

1,2,4 -Trichlorobenzene

4.2

7.525

7.525

7.52

2.559

0.408

 Fluoranthene

5.1

11.495 

 12.474

 12.48

4.908 

  0.691

tR1, tR2, tRm: Retention times (1stmeasurement, 2ndmeasurement, average).

K = (tR/t0)-1: Capacity factor

T0: “dead time”, i.e. retention time of thiourea

Linear regression parameters: log Pow = a*log k + b

Correlation coefficient r2= 0.9923

a = 3.1141

b = 2.8534

 

Test substance

 

 

tR

k

Log k

Log Pow

Musk R1

tR1

8.452

3.0000

0.4771

4.3

Musk R1

tR2

8.461

3.0043

0.4777

4.3

Musk R1

tRm

8.457

3.0021

0.4774

4.3

Applicant's summary and conclusion

Conclusions:
Under the conditions of the test, the chromatograms of Musk R1 show one peak at an average retention time of 8.457 minutes, corresponding to a partition coefficient (log value) of 4.3.
Executive summary:

The partition coefficient n-octanol/water of Musk R1 was determined by the Reverse Phase High Performance Liquid Chromatographic Method according to the OECD Guidelines for Testing of Chemicals, Method No. 117. 

The result is: Partition coefficient n-octanol/water of Musk R1: LogPow = 4.3

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