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Environmental fate & pathways

Hydrolysis

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Reference
Endpoint:
hydrolysis
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
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 (incl. QA statement)
Remarks:
The department of health of the government of the United Kingdom
Radiolabelling:
no
Analytical monitoring:
yes
Details on sampling:
- Sampling intervals for the parent/transformation products: Duplicate pH 4, pH 7 and pH 9 buffer samples were analyzed immediately after the test material was placed into the test vessels and after the following sampling periods:
pH 4 (15 °C): 0.167 h, 0.333 h, 0.5 h, 0.667 h; pH 4 (5 °C): 0.5 h, 1 h, 1.5 h; pH 7 (50 °C): 1 h, 2 h, 4 h, 6 h, 24 h, 28 h; pH 7 (40 °C): 3 h, 6 h, 24 h, 48 h, 54 h, 72 h; pH 7 (30 °C): 6 h, 24 h, 48 h, 72 h, 96 h; pH 9 (25 °C): 0.5 h, 1 h, 2.5 h, 7 h, 9 h; pH 9 (15 °C): 2 h, 4 h, 6 h, 24 h; pH 9 (5 °C): 4 h, 24 h, 28 h, 48 h, 52 h; pH 1.2 (37 °C): 0.25 h, 0.5 h.
Buffers:
- pH: 1.2, 4, 7, 9
- Composition of buffer: pH 1.2 (hydrochloric acid 0.064 mol/dm³, potassium chloride 0.05 mol/dm³), pH 3 (potassium hydrogen phthalate 0.005 mol/dm³), pH 7 (disodium hydrogen orthophosphate anhydrous 0.003 mol/dm³, potassium dihydrogen orthophosphate 0.002 mol/dm³, sodium chloride 0.002 mol/dm³), pH 9 (disodium tetraborate 0.001 mol/dm³, sodium chloride 0.002 mol/dm³)
- Preparation of buffer solutions: The buffer solutions were filtered through a 0.2 µm membrane filter to ensure they were sterile before commencement of the test. Also these solutions were subjected to ultrasonication and degassing with nitrogen to minimise dissolved oxygen content.
Details on test conditions:
TEST SYSTEM
- Type, material and volume of test flasks, other equipment used: stoppered glass flasks
- Sterilisation method: The buffer solutions were filtered through a 0.2 µm membrane filter.
- Lighting: shielded from light
- If no traps were used, is the test system closed/open: closed
- Is there any indication of the test material adsorbing to the walls of the test apparatus? no

TEST MEDIUM
- Preparation of test medium: Sample solutions were prepared at a nominal concentration of 2 x 10E-4 g/L in the three buffer solutions.
- Identity and concentration of co-solvent: 1% tetrahydrofuran

OTHER TEST CONDITIONS
- Adjustment of pH: no
Duration:
0.667 h
pH:
4
Temp.:
15 °C
Initial conc. measured:
0 g/L
Duration:
1.5 h
pH:
4
Temp.:
5 °C
Initial conc. measured:
0 g/L
Duration:
28 h
pH:
7
Temp.:
50 °C
Initial conc. measured:
0 g/L
Duration:
72 h
pH:
7
Temp.:
40 °C
Initial conc. measured:
0 g/L
Duration:
96 h
pH:
7
Temp.:
30 °C
Initial conc. measured:
0 g/L
Duration:
9 h
pH:
9
Temp.:
25 °C
Initial conc. measured:
0 g/L
Duration:
24 h
pH:
9
Initial conc. measured:
0 g/L
Duration:
52 h
pH:
9
Initial conc. measured:
0 g/L
Number of replicates:
2
Positive controls:
no
Negative controls:
no
Preliminary study:
The data from the preliminary test indicated a high extent of hydrolysis at 50 °C for pH 4, pH 7 and pH 9.
None of the test substance was detected at pH 4 in any samples. 0% recovery was detected at pH 7 after 120 h and no test substance could be detected after 2.4 h at pH 9.
Test performance:
According to the test guidelines the rate of hydrolysis at 25 °C should be estimated from the rates at three different temperatures spaced at least 10 °C apart. In the case of the pH 4 testing this was not possible because at 25 °C, which would have been the choice for the third temperature, the rate of hydrolysis would have been to rapid to accurately quantify.
Transformation products:
not measured
% Recovery:
0
pH:
1.2
Temp.:
37 °C
Duration:
0.5 h
% Recovery:
7.72 - 9.54
pH:
4
Temp.:
5 °C
Duration:
1.5 h
% Recovery:
4.82 - 5.13
pH:
4
Temp.:
15 °C
Duration:
0.667 h
% Recovery:
9.99 - 11.9
pH:
7
Temp.:
30 °C
Duration:
96 h
% Recovery:
6.71 - 9.81
pH:
7
Temp.:
40 °C
Duration:
72 h
% Recovery:
10.2 - 10.8
pH:
7
Temp.:
50 °C
Duration:
28 h
% Recovery:
16.3 - 16.9
pH:
9
Temp.:
5 °C
Duration:
52 h
% Recovery:
12.1 - 13.3
pH:
9
Temp.:
15 °C
Duration:
24 h
% Recovery:
22.9 - 25.4
pH:
9
Temp.:
25 °C
Duration:
9 h
pH:
4
Temp.:
25 °C
Hydrolysis rate constant:
0.003 s-1
DT50:
0.063 h
Type:
(pseudo-)first order (= half-life)
Remarks on result:
other: calculated from Arrhenius plot
pH:
7
Temp.:
25 °C
Hydrolysis rate constant:
0 s-1
DT50:
45.5 h
Type:
(pseudo-)first order (= half-life)
Remarks on result:
other: calculated from Arrhenius plot
pH:
9
Temp.:
25 °C
Hydrolysis rate constant:
0 s-1
DT50:
4.46 h
Type:
(pseudo-)first order (= half-life)
Remarks on result:
other: calculated from Arrhenius plot

As no test item was detected in any of the samples for the test at pH 1.2, 37.0 °C including the initial samples, the result for this test has been reported less than the half life for the test at pH 4, 15 °C. This rest was chosen for the limit value as it had the shortest half life which was directly quantifiable by the procedure used.

Although the pH 9 test was performed directly at 25 °C, the result for pH 9 testing obtained from the Arrhenius data was reported. This was considered acceptable as there was good agreement with the results obtained from the Arrhenius data and the test performed directly at 25 °C.

Under physiologically relevant conditions of pH 1.2, 37 °C, the half life of the test item was determined to be less than 0.155 h.

Table 1: Hydrolysis rate constants and half life at different pH and temperature

pH

Temperature [°C]

Hydrolysis rate constant [h-1]

Half life [h]

Type

4

15

4.47

0.155

(pseudo-)first order (= DT50)

4

5

1.70

0.408

(pseudo-)first order (= DT50)

7

50

0.0764

9.07

(pseudo-)first order (= DT50)

7

40

0.0367

18.9

(pseudo-)first order (= DT50)

7

30

0.0222

31.2

(pseudo-)first order (= DT50)

9

25

0.148

4.70

(pseudo-)first order (= DT50)

9

15

0.0853

8.13

(pseudo-)first order (= DT50)

9

5

0.0347

20

(pseudo-)first order (= DT50)

Conclusions:
DT50: < 0.155 h (pH1.2), 0.0628 h (pH4), 45.5 h (pH7), 4.46 h (pH9)
Executive summary:

The hydrolytic properties of Y-15099 (CAS 220727-26-4) were investigated in a GLP study according to OECD 111. The %Recovery of the tests substance was determined at pH 1.2, 4, 7 and 9 at different temperatures ranging from 5 - 50 °C and after different test durations (0.5 - 96 h). Corresponding hydrolysis rate constants were calculated at 25 °C using Arrhenius plot. The half-life of the test substance was determined to be 0.0628 h at pH 4, 45.5 h at pH 7 and 4.46 h at pH 9. No test item was detected at pH 1.2 after 0.5 h. Thus, it was concluded that the half-life at pH1.2 is less then 0.155 h, the limit value determined for pH4 at 15 °C.

Description of key information

DT50: 0.628 h (pH 4), 45.5 h (pH 7), 4.46 h (pH 9)

Key value for chemical safety assessment

Half-life for hydrolysis:
45.5 h
at the temperature of:
25 °C

Additional information

One GLP Guideline study according to OECD 111 investigating the hydrolytic properties of Y-15099 (CAS 220727-26-4) is available (Tarran and White, 2012). The %Recovery of the tests substance was determined at pH 1.2, 4, 7 and 9 at different temperatures ranging from 5 - 50 °C and after different test durations (0.5 - 96 h). Corresponding hydrolysis rate constants were calculated at 25 °C using Arrhenius plot. The half-life of the test substance was determined to be 0.0628 h at pH 4, 45.5 h at pH 7 and 4.46 h at pH 9. No test item was detected at pH 1.2 after 0.5 h. Thus, it was concluded that the half-life at pH1.2 is less then 0.155 h, the limit value determined for pH 4 at 15 °C.

The transformation products were not measured in this study. Based on the chemical structure the following three hydrolysis products of Y-15099 were identified: octanoic acid, silanetriol, (3-mercaptopropyl)- and ethanol.