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Diss Factsheets

Environmental fate & pathways

Hydrolysis

Currently viewing:

Administrative data

Endpoint:
hydrolysis
Type of information:
experimental study
Adequacy of study:
supporting study
Study period:
2008-03-12 to 2008-09-30
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2009
Report date:
2009

Materials and methods

Test guidelineopen allclose all
Qualifier:
according to guideline
Guideline:
OECD Guideline 111 (Hydrolysis as a Function of pH)
Qualifier:
according to guideline
Guideline:
EU Method C.7 (Degradation: Abiotic Degradation: Hydrolysis as a Function of pH)
GLP compliance:
yes
Remarks:
The Department of Health of the Government of the United Kingdom

Test material

Constituent 1
Chemical structure
Reference substance name:
Isooctyl 3-mercaptopropionate
EC Number:
250-157-6
EC Name:
Isooctyl 3-mercaptopropionate
Cas Number:
30374-01-7
Molecular formula:
C11H22O2S
IUPAC Name:
isooctyl 3-mercaptopropionate
Details on test material:
- Name of test material (as cited in study report): Isooctyl 3-mercaptopropionate (IOMP)
- Substance type: clear colourless liquid
- Physical state: liquid
- Analytical purity: 99.9%
- Lot/batch No.: 0000022432
- Expiration date of the lot/batch: 24 February 2009
- Stability under test conditions: test material undergoes oxidation and required extra precautions to prevent this. See 'any other information on material and methods'
- Storage condition of test material: room temperature, in the dark
Radiolabelling:
no

Study design

Analytical monitoring:
yes
Buffers:
pH adjusted water used instead of buffers. See 'any other information on material and methods' for further details
Details on test conditions:
TEST SYSTEM
- Type, material and volume of test flasks, other equipment used: stoppered glass flasks
- Sterilisation method: distilled water was subject to ultrasonication and filtered through a 0.2 µm membrane filter
- Lighting: shielded from light
- Measures to exclude oxygen: degassing with nitrogen
- Details on test procedure for unstable compounds: see "any other information on materials and methods"
- If no traps were used, is the test system closed/open : closed


TEST MEDIUM
- Volume used/treatment: 100 mL
- Kind and purity of water:
- Preparation of test medium:
- Renewal of test solution:
- Identity and concentration of co-solvent: 1% acetonitrile


OTHER TEST CONDITIONS
- Adjustment of pH: yes; pH 1.2 (conc. hydrochloric acid), pH 4 (0.1M or 1M hydrochloric acid), 7 (0.1M sodium hydroxide), pH 9 (0.1 M sodium hydroxide)
- Dissolved oxygen:
Duration of testopen allclose all
Duration:
528 h
pH:
4
Temp.:
25 °C
Initial conc. measured:
2.84 mg/L
Duration:
288 h
pH:
4
Temp.:
40 °C
Initial conc. measured:
2.7 mg/L
Duration:
312 h
pH:
7
Temp.:
25 °C
Initial conc. measured:
2.41 mg/L
Duration:
48 h
pH:
7
Temp.:
40 °C
Initial conc. measured:
2.63 mg/L
Duration:
48 h
pH:
7
Temp.:
50 °C
Initial conc. measured:
2.6 mg/L
Duration:
264 h
pH:
9
Temp.:
25 °C
Initial conc. measured:
2.66 mg/L
Duration:
5 h
pH:
9
Temp.:
40 °C
Initial conc. measured:
3.07 mg/L
Duration:
4 h
pH:
9
Temp.:
50 °C
Initial conc. measured:
2.59 mg/L
Duration:
24 h
pH:
1.2
Temp.:
37 °C
Initial conc. measured:
2.79 mg/L
Number of replicates:
2
Positive controls:
yes
Remarks:
Acetone
Negative controls:
yes
Remarks:
adjusted water

Results and discussion

Preliminary study:
pH 4, at 50°C, 236 hours; half-life: 4.24 days
pH 7, at 50°C, 120 hours; half-life: 1.57 days
pH 9, at 50°C, 2.4 hours; indication that further test were required at 25°C, 40°C and 50°C
Transformation products:
yes
Identity of transformation productsopen allclose all
No.:
#1
Reference
Reference substance name:
Unnamed
IUPAC name:
iso-octyl alcohol
Identifier:
common name
Identity:
iso-octyl alcohol
No.:
#2
Reference
Reference substance name:
Unnamed
IUPAC name:
3-sulfanylpropanoic acid
Inventory number:
InventoryMultipleMappingImpl [inventoryEntryValue=EC 203-537-0]
CAS number:
107-96-0
Identifier:
IUPAC name
Identity:
3-sulfanylpropanoic acid
Identifier:
common name
Identity:
3-MPA
Identifier:
PubChem
Identity:
3-Mercaptopropionic acid
Molecular formula:
C3H6O2S
Molecular weight:
106.144
SMILES notation:
OC(=O)CCS
InChl:
InChI=1/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)
Details on hydrolysis and appearance of transformation product(s):
The iso-octyl alcohol was observed in the typical chromatography at approx. 6.5 and 7.5 min as the recovery method for the test material was also able to partly extract this hydrolysis product. The hydrolysis product, 3-mercaptopropionic acid, was not seen in the test sample chromatography as being highly water soluble it was not extracted by the recovery method.
Total recovery of test substance (in %)open allclose all
% Recovery:
70.8 - 82.2
pH:
1.2
% Recovery:
70.8 - 74.1
pH:
4
% Recovery:
72.7 - 84.1
pH:
7
% Recovery:
75.7 - 88.5
pH:
9
Dissipation DT50 of parent compoundopen allclose all
pH:
4
Temp.:
25 °C
Hydrolysis rate constant:
s-1
DT50:
13.9 d
Type:
not specified
Remarks on result:
other: rate constant: 5.79 x 10^-7
pH:
7
Temp.:
25 °C
Hydrolysis rate constant:
s-1
DT50:
8.57 d
Type:
not specified
Remarks on result:
other: rate constant: 9.36 x 10^-7
pH:
9
Temp.:
25 °C
Hydrolysis rate constant:
s-1
DT50:
2.76 d
Type:
not specified
Remarks on result:
other: rate constant: 2.91 x 10^-7
Details on results:
Under the physiologically relevant conditions of pH 1.2, 37.0 ± 0.5°C, the half-life of the test material was determined to be 18.8 hours.

Applicant's summary and conclusion

Validity criteria fulfilled:
yes