Dimethyl acetylsuccinate

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

27 April 2010 - 5 August 2010

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: GLP study

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2010

Report date:

2010

Materials and methods

Test guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

Deviations:

no

Test guideline 2

Qualifier:

according to guideline

Guideline:

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

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:

Dimethyl acetylsuccinate

EC Number:

233-897-4

EC Name:

Dimethyl acetylsuccinate

Cas Number:

10420-33-4

Molecular formula:

C8H12O5

IUPAC Name:

dimethyl 2-acetylsuccinate

Details on test material:

- Name of test material (as cited in study report): Dimethylacetylsuccinate

Study design

Analytical method:

high-performance liquid chromatography

Results and discussion

Partition coefficient

Type:

log Pow

Partition coefficient:

0.69

Temp.:

35 °C

pH:

7

Details on results:

The temperature during the procedure was 35 °C.
The actual pH value of the mobile phase during the test was 7.0.
The equation of the linear regression for the reference substances was:
log (capacity factor) = 0.6365x log (Pow) 0.3127.
The results of the individual determinations of the decadic logarithm of the partition coefficient (log Pow) of "Dimethylacetylsuccinate" were 0.68 and
0.69. The mean decadic logarithm of the partition coefficient (log Pow) of "Dimethylacetylsuccinate" is 0.69.
The values of log P derived from the individual measurements fall within a range of ± 0.1 log units.

Any other information on results incl. tables

Table1:  Reference and test substance purity and concentration

 

substances manufacturer; lot No.	purity (%)	structural formula	CAS number	concentration in the mobile phase (mg/L)
formamide Sigma; lot No. 018K3751	99.1		75-15-7	21.0
butanone Sigma-Aldrich; lot No. 53798PJ	99.8		78-93-3	10.2
acetanilide Fluka; lot No. 1399848	100.0		103-84-4	10.0
acetophenone Fluka; lot No. 1383985	99.5		98-86-2	11.0
methyl benzoate Fluka; lot No. 1396465	99.9		93-58-3	11.6
chlorobenzene Fluka; lot No. 1380285	100.0		108-90-7	11.8
1,4 dichlorobenzene Riedel de Haen; lot No. 4202X	99.9		106-46-7	11.2
"Dimethylacetylsuccinate"	see2.1			10.0

 

 

Table2:  Results for reference and test substances

 

substance	retention time (minutes)		capacity factor k'		mean log k'	log POW*
	repl. 1	repl. 2	repl. 1	repl. 2
formamide (t0)	0.47	0.47	--	--	--	--
butanone	0.85	0.85	0.81	0.81	-0.09	0.3
acetanilide	1.41	1.41	2.00	2.00	0.30	1.0
acetophenone	2.80	2.81	4.96	4.98	0.70	1.7
methyl benzoate	6.29	6.32	12.38	12.45	1.09	2.1
chorobenzene	14.13	14.19	29.06	29.19	1.46	2.8
1,4 dichorobenzene	33.94	34.04	71.21	71.43	1.85	3.4
test substance	1.09	1.10	1.32	1.34	0.124	0.69

* The log Pow-values of the reference compounds according to the guidelines.

Applicant's summary and conclusion

Conclusions:

The mean decadic logarithm of the partition coefficient (log Pow) of "Dimethylacetylsuccinate" is 0.69.

Executive summary:

The partition coefficient was determined using the HPLC method at pH 7.0.

The temperature during the procedure was 35 °C. The actual pH value of the mobile phase during the test was 7.0. The equation of the linear regression for the reference substances was: log (capacity factor) = 0.6365x log (Pow) 0.3127. The results of the individual determinations of the decadic logarithm of the partition coefficient (log Pow) of "Dimethylacetylsuccinate" were 0.68 and 0.69. The mean decadic logarithm of the partition coefficient (log Pow) of "Dimethylacetylsuccinate" is 0.69.