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Partition coefficient

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Endpoint:
partition coefficient
Data waiving:
study technically not feasible
Justification for data waiving:
the study does not need to be conducted because the substance decomposes
Justification for type of information:
JUSTIFICATION FOR DATA WAIVING
Study technically not feasible: The study does not need to be conducted because the substance is hydrolytically unstable. Its hald-life is less than 12 hours, based on hydrolysis test. In accordance with the column 2 of Article VII of REACH, if the test cannot be performed a calculated vaule for log P shall be provided.
Reason / purpose:
data waiving: supporting information
Reason / purpose:
data waiving: supporting information
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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)
KOWWIN v. 1.68

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. and P.H. Howard. 1995. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84: 83-92.
GLP compliance:
no
Partition coefficient type:
octanol-water
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
Type:
log Pow
Partition coefficient:
1.03
Remarks on result:
other: QSAR predicted value

KOWWIN v1.68 estimated that the test substance has a log Kow = 1.03.

Conclusions:
The estimated partition coefficient of the test item expressed as Log Pow is 1.03 (EPI-Suite, KOWWIN v1.68 estimate).
Executive summary:

The partition coefficient of the test substance was determined by calculation. This calculation was performed by the computer program from US-EPA (EPI-Suite software KOWWIN v1.68).The estimated partition coefficient expressed as Log Pow is 1.03.

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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)
KOWWIN v. 1.68

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
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
SMILES: O=C(OCC)C(O)C
Key result
Type:
log Pow
Partition coefficient:
-0.18
Remarks on result:
other: QSAR predicted value

KOWWIN v1.68 estimated that the test substance has a log Kow = -0.18.

Conclusions:
The estimated partition coefficient of ethyl lactate expressed as Log Pow is -0.18 (EPI-Suite, KOWWIN v1.68 estimate).
Executive summary:

The partition coefficient of the ethyl lactate was determined by calculation. This calculation was performed by the computer program from US-EPA (EPI-Suite software KOWWIN v1.68).The estimated partition coefficient expressed as Log Pow is -0.18.

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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)
KOWWIN v. 1.68

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
Type of method:
estimation method (solubility ratio)
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
Input Smiles: C=C[Si](O)(O)O
Key result
Type:
log Pow
Partition coefficient:
-2.01
Remarks on result:
other: QSAR estimated value

KOWWIN v1.68 estimated that the ethenylsilanetriol has a log Kow = -2.01.

Conclusions:
The partition coefficient of ethenylsilanetriol expressed as Log Pow is -2.01 (EPI-Suite, KOWWIN v1.68 estimated value).
Executive summary:

The partition coefficient of ethenylsilanetriol was determined by calculation. This calculation was performed by the computer program from US-EPA (EPI-Suite software KOWWIN v1.68).The partition coefficient expressed as Log Pow is -2.01.

Description of key information

Data waiving: Study technically not feasible: The study does not need to be conducted because the substance is hydrolytically unstable. Its half-life is less than 12 hours, based on hydrolysis test. In accordance with the column 2 of Article VII of REACH, if the test cannot be performed a calculated value for log P shall be provided. The test substance VL3 hydrolyses to ethyl lactate and ethenylsilanetriol.

Supporting study: The estimated partition coefficient of the test substance expressed as Log Pow is 1.03 (EPI-Suite, KOWWIN v1.68 estimate).

Supporting study: The estimated partition coefficient of ethyl lactate expressed as Log Pow is -0.18 (EPI-Suite, KOWWIN v1.68 estimate).

Supporting study: The partition coefficient of ethenylsilanetriol expressed as Log Pow is -2.01 (EPI-Suite, KOWWIN v1.68 estimated value).

Key value for chemical safety assessment

Log Kow (Log Pow):
1.03

Additional information