Isooctyl acetate

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2017

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

guideline study

Remarks:

The study was not conducted according to glp.

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2017

Report date:

2017

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

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

Deviations:

not specified

GLP compliance:

no

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

Isooctyl acetate

EC Number:

250-701-2

EC Name:

Isooctyl acetate

Cas Number:

31565-19-2

Molecular formula:

C10H20O2

IUPAC Name:

Acetic acid, isooctyl ester

Specific details on test material used for the study:

The test material lot number is 16011317. The material was stored under ambient conditions. The test material was 99%+, with no identified impurities. No evidence of chemical instabilit of the substance was observed under the test conditions.

Study design

Analytical method:

high-performance liquid chromatography

Results and discussion

Partition coefficient

Key result

Type:

log Pow

Partition coefficient:

ca. 5.7

Temp.:

40 °C

pH:

ca. 5.4

Any other information on results incl. tables

Results and discussion

Initial value for log Pow	4.53
Final value for log Pow	5.70
Pow values and their mean	3.39E+4-5.06E+5
Standard deviations of individual Pow values	0
Theoretical value when it has been calculated	N/A
Temperature of the test solutions	40°C
pH value(s) of the aqueous solution(s)	5.4
composition and concentration of buffers	None Used
Concentration of the stock solution	3337 mg/L
If testing is waived, the reason for waiving must be documented in the dossier	N/A

 

Initial:

Isooctyl Acetate
Run Number	Concentration (mg/L)	Retention Time (Initial)	Capacity Factor (k)	Exxate 800 log10 k	Exxate 800 log10 Pow
1	3337	10.614	5.413	0.733	4.53
2	3337	10.669	5.447	0.736	4.53
			Exxate 800 log10 Pow Average =		4.53
			Exxate 800 Pow Average =		3.39E+04

 

Final:

Isooctyl Acetate
Run Number	Concentration (mg/L)	Retention Time (Final)	Capacity Factor (k)	Exxate 800 log10 k	Exxate 800 log10 Pow
1	3337	23.810	13.387	1.127	5.71
2	3337	23.694	13.317	1.124	5.70
			Exxate 800 log10 Pow Average =		5.70
			Exxate 800 Pow Average =		5.06E+05