Nonyl acetate

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

from 20-21 February 2014

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: GLP-compliant guideline study - The study is considered as reliable with no critical missing information.

Cross-reference

Cross-reference 1

Reason / purpose for cross-reference:

reference to same study

Cross-reference 2

Reason / purpose for cross-reference:

reference to other study

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2014

Report date:

2014

Materials and methods

Test guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

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

Version / remarks:

(1989)

Deviations:

not specified

Test guideline 2

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

Version / remarks:

(HPLC method)

Deviations:

not specified

Principles of method if other than guideline:

Reverse phase High Performance Liquid Chromatography on octadecyl-modified silica stationary phase is used.
Partitioning on the column occurs in order of hydrophobicity when a suitable mobile phase is used. From relationships between the measured retention times and the known octanol/water partition coefficients of reference substances, the partition coefficient of the test substance is calculated.

GLP compliance:

yes (incl. QA statement)

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

Nonyl acetate

EC Number:

205-585-8

EC Name:

Nonyl acetate

Cas Number:

143-13-5

Molecular formula:

C11H22O2

IUPAC Name:

nonyl acetate

Test material form:

other: colourless to pale yellow liquid

Details on test material:

- Name : Acetate C9 Nonylic (as reported in the report)
- Chemical name : Nonyl acetate
- Empirical formula : C11H22O2
- Molecular weight : 186.3 g/mol
- CAS number : 143-13-5
- Purity: 99,2 % (GC)

Study design

Analytical method:

high-performance liquid chromatography

Results and discussion

Partition coefficient

Type:

log Pow

Partition coefficient:

4.8

Temp.:

35 °C

pH:

7

Remarks on result:

other: Testing was performed at 35°C (column temperature), however the values can be considered to represent the values at an unspecified ambient temperature.

Any other information on results incl. tables

Table 1: Standards used for determination of log Kow of Acetate C9 Nonylic:

Reference substances	Log Pow	tR1	tR2	tRm	k	log k
Thiourea		2,053	2,060	2,06
Benzyl alcohol	1,1	2,633	2,633	2,63	0,280	-0,552
Benzene	2,1	4,090	4,089	4,09	0,989	-0,005
Toluene	2,7	5,271	5,269	5,27	1,563	0,194
1,4 -dichlorbenzene	3,4	6,698	6,693	6,70	2,256	0,353
Cumene	3,7	8,364	8,357	8,36	3,065	0,486
1,2,4 -trichlorobenzene	4,2	10,455	10,445	10,45	4,081	0,611
Fluoranthene	5,1	18,214	18,194	18,20	7,852	0,895

 

 

Calculation:

 

k = (t_{R /}t₀) - 1 capacity factor,

where,

t_R1, t_R2, t_Rm : retention times (1rst measurement, 2^nd measurement, average)

t₀ : « dead time », i.e. retention time of thiourea

 

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

where;

Correlation coefficient : r= 0,9883

Slope : a = 2,8261

Y-axis intercept : b = 2,3855

 

Results obatined for the Acetate C9 Nonylic:

tR1	16,359
tR2	16,354
tRm	16,357
k	6,9536
log k	0,8422
log Kow	4,8

Applicant's summary and conclusion

Conclusions:

The partition coefficients n-octanol/water of Acetate C9 Nonylic is: log Pow = 4.8 at pH=7

Executive summary:

A study was conducted to determine the partition coefficient of Acetate C9 Nonylic by Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline 117.

 

The chromatogram shows one peak at retention times 16,357 minutes, corresponding to a partition coefficient (log value) of 4.8. Therefore, under the test conditions, the partition coefficient n-octanol / water of Acetate C9 Nonylic was determined as 4.8 at pH=7.