(ethyl 3-oxobutyrato-O1',O3)bis(propan-2-olato)aluminium

Hydrolysis

Administrative data

Endpoint:

hydrolysis

Type of information:

experimental study

Adequacy of study:

key study

Study period:

27-Feb-17 to 26-Apr-17.

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2017

Report date:

2017

Materials and methods

Test guideline

Qualifier:

equivalent or similar to guideline

Guideline:

OECD Guideline 111 (Hydrolysis as a Function of pH)

Deviations:

not applicable

Principles of method if other than guideline:

Hydrolysis tests were performed at 20 ± 0.5 °C until at least 80 % or more of the test item
were hydrolyzed. Hydrolysis was examined in demineralized water and in aqueous buffer
solutions at pH 4, 7 and 9. Aliquots of the hydrolysis systems were collected at several time
points and analysed immediately by Headspace (HS)-GC-MS to follow the formation of the
expected hydrolysis product 2-propanol. Analysis of the intact test item complex was
considered to be not possible.

GLP compliance:

yes (incl. QA statement)

Test material

Test material information

Constituent 1

Reference substance name:

(ethyl 3-oxobutyrato-O1',O3)bis(propan-2-olato)aluminium

EC Number:

238-851-7

EC Name:

(ethyl 3-oxobutyrato-O1',O3)bis(propan-2-olato)aluminium

Cas Number:

14782-75-3

Molecular formula:

C12 H23 O5

IUPAC Name:

(ethyl 3-oxobutyrato-O1',O3)bis(propan-2-olato)aluminium

Test material form:

liquid

Specific details on test material used for the study:

Certificate of analysis provided in the study report.

Radiolabelling:

no

Study design

Analytical monitoring:

yes

Details on sampling:

Aliquots of the test solutions (1.0 mL) were transferred into individual autosampler vials. These aliquots were measured with HS-GC-MS without delay.

Buffers:

Aqueous buffer solutions were prepared as follows:
pH 4 (0.05 M) Citrate Buffer: 23 g of potassium dihydrogen citrate were dissolved in 1 L of water.
An aliquot of 0.50 L was mixed with 0.09 L of 0.1 M NaOH and filled up with water to 1 L to
give a pH of 4.
pH 7 (0.05 M) Phosphate Buffer: 13.6 g of potassium dihydrogen phosphate were dissolved in 1 L of water. An aliquot of 0.50 L was mixed with 0.296 L of 0.1 M NaOH and filled up with water to 1 L to give a pH of 7.
pH 9 (0.05 M) Borate Buffer: 19 g of sodium tetraborate decahydrate were dissolved in 1 L of water. An aliquot of 0.85 L was mixed with 0.15 L of 0.1 M HCl (prepared from 10 M HCl, Merck,
32 %) to give a pH of 9.

Details on test conditions:

50 μL of the spike solution (25 mg/mL XP 475) were diluted in a final volume of 500 mL of each buffer solution or in 500 mL of demineralized water in glass bottles and shaken vigorously. The resulting concentration of XP 475 was 2.5 mg/L (approx. 10 -5 mol/L). Two replicate test solutions were prepared for water and each buffer solution.

Duration of test

Duration of test 1

Duration:

2 min

pH:

4

Temp.:

20 °C

Remarks:

Hydrolysis tests were performed at 20 ± 0.5 °C until at least 80 % or more of the test item
was hydrolyzed.

Duration of test 2

Duration:

2 min

pH:

7

Temp.:

20 °C

Remarks:

Hydrolysis tests were performed at 20 ± 0.5 °C until at least 80 % or more of the test item
was hydrolyzed.

Duration of test 3

Duration:

2 min

pH:

9

Temp.:

20 °C

Remarks:

Hydrolysis tests were performed at 20 ± 0.5 °C until at least 80 % or more of the test item
was hydrolyzed.

Number of replicates:

2

Positive controls:

no

Negative controls:

no

Results and discussion

Transformation products:

yes

Identity of transformation products

Identity of transformation products 1

No.:

#1

Reference

Reference substance name:

Unnamed

IUPAC name:

Isopropanol

Inventory number:

InventoryMultipleMappingImpl [inventoryEntryValue=EC 200-661-7]

CAS number:

67-63-0

Identity:

2-Propanol

Identifier:

IUPAC name

Identity:

propan-2-ol

Identifier:

other: Molecular formula

Identity:

C3H8O

Molecular formula:

C3 H8 O

Molecular weight:

60.1

SMILES notation:

CC(C)O

InChl:

InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3

Identity of transformation products 2

No.:

#2

Reference

Reference substance name:

Unnamed

IUPAC name:

Ethyl acetoacetate

Inventory number:

InventoryMultipleMappingImpl [inventoryEntryValue=EC 205-516-1]

CAS number:

141-97-9

Identity:

Butanoic acid, 3-oxo-, ethyl ester

Identifier:

IUPAC name

Identity:

ethyl 3-oxobutanoate

Identifier:

other: Molecular formula

Identity:

C6H10O3

Molecular formula:

C6 H10 O3

Molecular weight:

130.1

SMILES notation:

CCOC(=O)CC(=O)C

InChl:

InChI=1/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3

Identity of transformation products 3

No.:

#3

Reference

Reference substance name:

Unnamed

IUPAC name:

Aluminium hydroxide

Inventory number:

InventoryMultipleMappingImpl [inventoryEntryValue=EC 244-492-7]

CAS number:

21645-51-2

Molecular formula:

H3 Al O3

Molecular weight:

78

Dissipation DT50 of parent compound

Dissipation DT50 of parent compound 1

Key result

pH:

4

Temp.:

20 °C

DT50:

< 2 min

Type:

not specified

Dissipation DT50 of parent compound 2

Key result

pH:

7

Temp.:

20 °C

DT50:

< 2 min

Type:

not specified

Dissipation DT50 of parent compound 3

Key result

pH:

9

Temp.:

20

DT50:

< 2 min

Applicant's summary and conclusion

Validity criteria fulfilled:

yes

Conclusions:

Within the first couple of minutes more than 80 % or more of the amount of test item dosed
was already hydrolysed to form 2-propanol. The half-life of the test item is estimated to be
shorter than 2 minutes in demineralised water and in the pH 4, pH 7 and pH 9 aqueous buffer
solutions.