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Physical & Chemical properties

Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
05 July 2019 - 10 July 2019
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:
13 April 2004
Deviations:
no
Qualifier:
according to guideline
Guideline:
other: A.24. “Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) method”
Version / remarks:
01 March 2016
Deviations:
no
GLP compliance:
yes (incl. QA statement)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
Name: Reaction mass of 2-methylbutyl butyrate and pentyl butyrate
Chemical name: Pentyl butyrate (n-Amyl butyrate) – 64.74%,
2-Methylbutyl butyrate (i-Amyl butyrate) – 35.06%
CAS number: 540-18-1 (Pentyl butyrate),
51115-64-1 (2-Methylbutyl butyrate)
EC number: 908-712-1
Description: Clear colourless to pale yellow liquid
Purity: 99.80% (multi-constituent)
Storage conditions: Controlled room temperature (15-25oC, ≤70% relative humidity)
Safety precautions: Routine safety precautions (gloves, goggles, face mask, lab coat) for unknown materials were applied to ensure personnel health and safety.
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
3.95
Temp.:
25 °C
Remarks on result:
other: approx. 35% of component from the test item
Key result
Type:
log Pow
Partition coefficient:
4.02
Temp.:
25 °C
Remarks on result:
other: approx. 65% of component from the test item
Details on results:
The three calibration series (reference mix solutions) and three test item series were measured using the standard conditions. The partition coefficient Pow was determined based on a calibration curve using 6 reference substances.

The capacity factors “k” were calculated from the dead time and retention times of the reference substances. The log k data of the reference substances were plotted against their log Pow values. The resulting calibration curve and the respective data are given in Figure 1 and Table 2, respectively.  

The equation of the curve fitted to the calibration points is as follows:

log Pow = 2.665 × log k + 1.057 (R2 = 0.994)

The calibration curve met the acceptance criteria between log Pow 2.1 and 5.7.

Conclusions:
Although, the test item is a multi-constituent substance containing two constitutional isomers, with similar chromatographic properties and weak absorbance, but the proper chromatographic condition was developed in order to separate the two component from each other.

Therefore, based on the chromatograms, two peaks were detected at 210 nm in ratio approximately 35-65% (peak area%) using acetonitrile/ultrapure water eluent in ratio 1/1. During the applied conditions, the partition coefficient of the detected peaks from Reaction mass of 2-methylbutyl butyrate and pentyl butyrate test item was estimated to be 3.95 ± 0.001 (approx. 35% of component from the test item) and 4.02 ± 0.001 (approx. 65% of component from the test item) with 95% confidence interval.
Executive summary:

The partition coefficient (log Pow) of Reaction mass of 2-methylbutyl butyrate and pentyl butyrate was estimated using a high performance liquid chromatography method.

The estimated log Pow of the detected peaks from the test item based on the chromatograms is 3.95 ± 0.001 (approx. 35% of component from the test item) and 4.02 ± 0.001 (approx. 65% of component from the test item) with 95% confidence interval.

Description of key information

Study conducted to recognised testing guidelines with GLP certification

Key value for chemical safety assessment

Log Kow (Log Pow):
4.02
at the temperature of:
25 °C

Additional information

3.95 ± 0.001 (approx. 35% of component from the test item)

4.02 ± 0.001 (approx. 65% of component from the test item)