Reaction mass of 2-ethyl-4-methyl-1H-imidazole-1-propiononitrile and 2-ethyl-5-methyl-1H-imidazole-1-propiononitrile

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

4 Dec 2017

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Remarks:

GLP guideline study

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2017

Report date:

2017

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:

2004

Deviations:

no

Test guideline 2

Qualifier:

according to guideline

Guideline:

other: see "Version / remarks"

Version / remarks:

“Method for Testing the Partition Coefficient (n-octanol/water)” stipulated in the “Testing Methods for New Chemical Substances” (March 31, 2011, No. 0331-7, Pharmaceutical and Food Safety Bureau, Ministry of Health, Labour and Welfare; March 29, 2011, No. 5, Manufacturing Industries Bureau, Ministry of Economy, Trade and Industry; No. 1100331009, Environmental Policy Bureau, Ministry of the Environment, Japan; latest revision, December 21, 2015, No. 1221-1, Pharmaceutical and Food Safety Bureau, Ministry of Health, Labour and Welfare; No. 20151209-1, Manufacturing Industries Bureau, Ministry of Economy, Trade and Industry; No. 1512211, Environmental Policy Bureau, Ministry of the Environment, Japan)

Deviations:

no

GLP compliance:

yes

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

Reaction mass of 2-ethyl-4-methyl-1H-imidazole-1-propiononitrile and 2-ethyl-5-methyl-1H-imidazole-1-propiononitrile

EC Number:

947-727-8

Cas Number:

568591-00-4

Molecular formula:

C9H13N3

IUPAC Name:

Reaction mass of 2-ethyl-4-methyl-1H-imidazole-1-propiononitrile and 2-ethyl-5-methyl-1H-imidazole-1-propiononitrile

Specific details on test material used for the study:

Storage: The test sample was stored in a dark storage place at room temperature.

Test item identification and stability under storage condition:
The infrared (IR) spectrum of the test item measured was confirmed to be identical to that provided by the sponsor.
In addition, the IR spectrum of the test item after the completion of the experiment was the same as that before the start of the experiment, and it indicated that the test item was stable under the storage conditions.

Study design

Analytical method:

high-performance liquid chromatography

Results and discussion

Partition coefficient

Type:

log Pow

Partition coefficient:

< 0.3

Temp.:

25 °C

pH:

9

Any other information on results incl. tables

Calculation of partition coefficient

The retention time of the test item was less than that of 2-butanone (log Pow = 0.3), the log Pow of the test item was regarded as less than 0.3.

Discussion

The test item was a mixture of two components. However, each component could not be separated sufficiently and one peak was detected by HPLC analysis for the measurement of the partition coefficient.