3-methyl-1-isobutylbutyl acetate

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

20 November 2008 to 26 November 2008

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

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

Version / remarks:

2004

Deviations:

no

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient - Shake Flask Method)

Version / remarks:

2008

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

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

4.2

Temp.:

35 °C

Remarks on result:

other: pH not specified

Details on results:

- Linear regression parameters: log Pow = a * log k + b
- Correlation coefficient r = 0.9873 a= 2.8962 b = 2.7399

Table 1: Reference Substances

Reference Substance	log Pow	tR1	tr2	tRm	k	log k
Thiourea	-	2.219	2.216	2.22	-	-
Benzylalcohol	1.1	2.698	2.695	2.70	0.216	-0.666
Benzene	2.1	3.898	3.896	3.90	0.757	-0.121
Toluene	2.7	4.825	4.822	4.82	1.175	0.070
1,4-Dichlorobenzene	3.4	5.944	5.940	5.94	1.680	0.225
Cumene	3.7	7.130	7.126	7.13	2.214	0.345
1,2,4-Trichlorobenzene	4.2	8.852	8.848	8.85	2.991	0.476
Fluoranthene	5.1	14.611	14.606	14.61	5.588	0.747

tR1, tR2, tRm : retention times (1st measurement, 2nd measurement, average)

k = (tR/t0)-1 : capacity factor, t0 : "dead time", i.e. retention time of thiourea

Table 2: Test Material

	tR1	tr2	tRm	k	log k	log Pow
Test Material	9.093	9.089	9.09	3.0997	0.4913	4.2

Conclusions:

Under the conditions of this study the log Pow of the test material was 4.2.

Executive summary:

The partition coefficient of the test material was investigated in accordance with the standardised guidelines OECD 117, EU Method A.8 and EPA OPPTS 830.7570, under GLP conditions, following the HPLC method.

The KOWWIN software tool provided by the U.S Environmental Protection Agency estimates the octanol/water partition coefficient of the test material to be 4.1. The OECD method 117 covers an octanol/water partition coefficient range from 0 to 6, and is therefore applicable for the test material.

The average retention time of the test material was 9.09 minutes, corresponding to a partition coefficient (log value) of 4.2.

Under the conditions of this study the log Pow of the test material was determined to be 4.2.

Description of key information

Under the conditions of the study the log Pow of the test material was 4.2.

Key value for chemical safety assessment

Log Kow (Log Pow):

4.2

at the temperature of:

35 °C

Additional information

The partition coefficient of the test material was investigated in accordance with the standardised guidelines OECD 117, EU Method A.8 and EPA OPPTS 830.7570, under GLP conditions, following the HPLC method. The study was awarded a reliability score of 1 in accordance with the criteria set forth by Klimisch et al. (1997).

The KOWWIN software tool provided by the U.S Environmental Protection Agency estimates the octanol/water partition coefficient of the test material to be 4.1. The OECD method 117 covers an octanol/water partition coefficient range from 0 to 6, and is therefore applicable for the test material.

The average retention time of the test material was 9.09 minutes, corresponding to a partition coefficient (log value) of 4.2.

Under the conditions of this study the log Pow of the test material was determined to be 4.2.