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Physical & Chemical properties

Water solubility

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Endpoint:
water solubility
Data waiving:
study scientifically not necessary / other information available
Justification for data waiving:
the study does not need to be conducted because the substance is hydrolytically unstable at pH 4, 7 and 9 (half-life less than 12 hours)
Justification for type of information:
JUSTIFICATION FOR DATA WAIVING
Study scientifically not necessary: In accordance with Column 2 of REACH Annex VII, the study does not need to be conducted because the substance is hydrolytically unstable at ph 4, 7 and 9 (half-life less than 12 hours).
Reason / purpose:
data waiving: supporting information
Reason / purpose:
data waiving: supporting information
Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE
EPI-SUITE EPA (USA)

2. MODEL (incl. version number)
WSKOW v1.42

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : CC(O[Si](OC(C)C(=O)OCC)(OC(C)C(=O)OCC)C=C)C(=O)OCC

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The QMRF is available in "Attached justification".

5. APPLICABILITY DOMAIN
The QPRF is available in “Attached justification”.

6. ADEQUACY OF THE RESULT
The QPRF is available in “Attached justification”.
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
Meylan, W.M. P.H. Howard and R.S. Boethling. 1996. Improved method for estimating water solubility from octanol/water partition coefficient. Environ. Toxicol. Chem. 15: 100-106.
GLP compliance:
no
Specific details on test material used for the study:
SMILES : CC(O[Si](OC(C)C(=O)OCC)(OC(C)C(=O)OCC)C=C)C(=O)OCC
Key result
Water solubility:
367.5 mg/L
Conc. based on:
test mat.
Temp.:
25 °C
Remarks on result:
other: QSAR predicted value

WSKOW v1.42 determined that the test substance has a water solubility = 367.5 mg/l at 25ºC.

The estimated log Kow used was 1.03.

Conclusions:
The estimated water solubility of the test substance is 367.5 mg/l at 25ºC (EPI-Suite, WSKOW v1.42, estimated).
Executive summary:

The water solubility of the test substance was determined by calculation. This calculation was performed by the computer program from US-EPA (EPI-Suite software WSKOW v1.42).The estimated water solubility is 367.5 mg/l at 25ºC,

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
The test substance VL3 hydrolyses to ethyl lactate and ethenylsilanetriol.

1. SOFTWARE
EPI-SUITE EPA (USA)

2. MODEL (incl. version number)
WSKOW v1.42

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES: O=C(OCC)C(O)C

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The QMRF is available in "Attached justification".

5. APPLICABILITY DOMAIN
The QPRF is available in “Attached justification”.

6. ADEQUACY OF THE RESULT
The QPRF is available in “Attached justification”.
Reason / purpose:
reference to other study
Guideline:
other: REACH Guidance on QSARs R.6
GLP compliance:
no
Remarks:
not applicable to QSAR models
Specific details on test material used for the study:
SMILES : O=C(OCC)C(O)C
Key result
Water solubility:
472 800 mg/L
Conc. based on:
test mat.
Temp.:
25 °C
Remarks on result:
other: QSAR predicted value

WSKOW v1.42 determined that ethyl lactate has a water solubility = 472800 mg/l at 25ºC

The estimated log Kow used was -0.18.

Conclusions:
The estimated water solubility of ethyl lactate is 472800 mg/l at 25ºC (EPI-Suite, WSKOW v1.42, estimated).
Executive summary:

The water solubility of the of ethyl lactate was determined by calculation. This calculation was performed by the computer program from US-EPA (EPI-Suite software WSKOW v1.42).The estimated water solubility is 472800 mg/l at 25ºC (estimated).

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
The test substance VL3 hydrolyses to ethyl lactate and ethenylsilanetriol.

1. SOFTWARE
EPI-SUITE EPA (USA)

2. MODEL (incl. version number)
WSKOW v1.42

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES: C=C[Si](O)(O)O

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The QMRF is available in "Attached justification".

5. APPLICABILITY DOMAIN
The QPRF is available in “Attached justification”.

6. ADEQUACY OF THE RESULT
The QPRF is available in “Attached justification”.
Reason / purpose:
reference to other study
Guideline:
other: REACH Guidance on QSARs R.6
GLP compliance:
no
Remarks:
not applicable to QSAR models
Specific details on test material used for the study:
SMILES: C=C[Si](O)(O)O
Key result
Water solubility:
1 000 000 mg/L
Conc. based on:
test mat.
Temp.:
25 °C
Remarks on result:
other: EPI-Suite estimated value

WSKOW v1.42 determined that ethenylsilanetriol has a water solubility = 1000000 mg/l at 25ºC

The estimated log Kow used was -2.01.

Conclusions:
The estimated water solubility of ethenylsilanetriol is 1000000 mg/l at 25ºC (EPI-Suite, WSKOW v1.42, estimated value).
Executive summary:

The water solubility of ethenylsilanetriol was determined by calculation. This calculation was performed by the computer program from US-EPA (EPI-Suite software WSKOW v1.42).The estimated water solubility is 1000000 mg/l at 25ºC .

Description of key information

Data waiving: Study scientifically not necessary. In accordance with Column 2 of REACH Annex VII, the study does not need to be conducted because the substance is hydrolytically unstable at ph 4, 7 and 9 (half-life less than 12 hours). The test substance VL3 hydrolyses to ethyl lactate and ethenylsilanetriol.

 

Supporting study: The estimated water solubility of the test item is 367.5 mg/l at 25ºC (EPI-Suite, WSKOW v1.42, estimated).

Supporting study: The estimated water solubility of ethyl lactate is 472800 mg/l at 25ºC (EPI-Suite, WSKOW v1.42, estimated) and 1000000 mg/L at 20ºC (Exper. database match).

Supporting study: The estimated water solubility of ethenylsilanetriol is 1000000 mg/l at 25ºC (EPI-Suite, WSKOW v1.42, estimated value).

Key value for chemical safety assessment

Water solubility:
367.5 mg/L
at the temperature of:
25 °C

Additional information

Description of key information (not possible to be reported in the corresponding field)

Data waiving: Study scientifically not necessary. In accordance with Column 2 of REACH Annex VII, the study does not need to be conducted because the substance is hydrolytically unstable at ph 4, 7 and 9 (half-life less than 12 hours).

The test substance VL3 hydrolyses to ethyl lactate and ethenylsilanetriol.

Supporting study: The estimated water solubility of the test item is 367.5 mg/l at 25ºC (EPI-Suite, WSKOW v1.42, estimated).

Supporting study: The estimated water solubility of ethyl lactate is 472800 mg/l at 25ºC (EPI-Suite, WSKOW v1.42, estimated) and 1000000 mg/L at 20ºC (Exper. database match).

Supporting study: The estimated water solubility of ethenylsilanetriol is 1000000 mg/l at 25ºC (EPI-Suite, WSKOW v1.42, estimated value).