ethyl 2-cyano-3-oxobutanoate

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Reliability:

1 (reliable without restriction)

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2010

Materials and methods

Test guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)

Deviations:

no

Test guideline 2

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Type of method:

shake-flask method to: flask method

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

ethyl 2-cyano-3-oxobutanoate

EC Number:

700-172-3

Cas Number:

634-55-9

Molecular formula:

C7 H9 NO3

IUPAC Name:

ethyl 2-cyano-3-oxobutanoate

Study design

Analytical method:

high-performance liquid chromatography

Results and discussion

Partition coefficient

Type:

log Pow

Partition coefficient:

ca. 0.95

Temp.:

21.5 °C

pH:

>= 3.5 - <= 3.74

Details on results:

Using the described procedure, it was shown that the value of the partition coefficient log10Pow of CY27 is equal to 0.95 (standard deviation = 3.64).

Any other information on results incl. tables

7. Results

 

Analytical method validation

 

Specificity

 

           The following table summarizes the results and describes the peak of
CY27.

 

	Retention time (min) and peak area forCY27(counts)
Blank solvent	/	/
Reference item	2.656 1892653	2.661 1909236
Test item	2.661 1936045	2.672 1920866

 

No peak was observed in the blank solvent.

In the reference item and in the test item, the peak at the retention time around
2.663 min representsCY27.

No additional peak appears nor in the reference item neither in the specimen at a retention time near that ofCY27.

           The specificity was therefore defined.

 

Linearity

 

The linearity of the detector response was shown by analyzing five solutions of
CY27at concentrations between3 to 10 mg/L.

 

 

The regression curve is shown in the following figure:

 

The concentration of CY27 in the water phase and in the n-octanol phase was deduced from the regression curve.

 

Precision

 

The precision was determined by analyzing twice five specimen samplings. The content ofCY27for each analysis wasdeduced from the regression curve. Then, the average value of the content, the standard deviation and the Relative Standard Deviation (R.S.D.) were calculated.

 

           The results are presented in the following table:

 

Item solutions	Concentration (% m/m)
10-	98.9
10-106D	98.3
10-106E	98.0
10-	98.7
10-106G	99.7

Table:Precisionresults for CY27

 

                                               Average of recovery rates(%)         98.7

                                               Standard deviation(%)                    0.65

                                               Relative Standard Deviation(%)     0.66

 

 

Analytical ofthe assays

 

                              The calibration curve used for the determination of the CY27 concentrations in the analytical solutions was equal to:

 

 

Peak area (counts) = 530591 X (C in mg/L)+ 238591

 

The partition coefficient was calculated with the concentration of the test item in both phases of the test system.

           The partition coefficient is given as its logarithm to base 10. The value for each set of tests and the mean value of the log₁₀P_oware reported in the following table.

 

 

Sample	CY 27 concentration in water(mg/L)	CY27 concentration in n-octanol(mg/L)	log10Pow value	Mean log10Pow
B1	5.18	2.71	0.94	0.95 RSD = 3.64
B2	5.79	2.77	0.90
B3	4.88	2.49	0.93
B4	4.43	2.46	0.97
B5	5.02	2.98	1.00
B6	5.07	2.63	0.94

 

The temperature during the partition phase was equal to 21.5±.

 

The pH of the water phase before thepartitionwas equal to 7.01 at 19.0±.

The pH of the water phases after thepartitionwas between 3.50 and 3.74 at 19.0±.

 

The experimental values of the partition coefficient expressed as their common logarithm fall within the accepted range of±0.3 log units.

 

 

7. Conclusion

 

           Using the described procedure, it was shown thatthe value ofthe partition coefficientlog₁₀P_owofCY27is equal to 0.95 (standard deviation = 3.64).

Applicant's summary and conclusion

Conclusions:

Using the described procedure, it was shown that the value of the partition
coefficient log10Pow of CY27 is equal to 0.95 (standard deviation = 3.64).