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Water solubility

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Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
18 FEB 2010
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
Algorithm-ACD, Advanced Chemistry Development, Inc., Toronto, CA.

2. MODEL (incl. version number)
LogP Web Service, Version 8.02, (2009)

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

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Prediction is made using fragmental correction method. Regressions are used to establish equations.
Model algorithm/equations are proprietary to ACDLabs.
ACD labs uses a training set of >5000 compounds. The model is validated by a dataset of more than 6000 compounds.

5. APPLICABILITY DOMAIN
not specified
Guideline:
other: ECHA Guidance R.6
Principles of method if other than guideline:
- Software tool(s) used including version: Algorithm-ACD, Advanced Chemistry Development, Inc., Toronto, CA.
- Model(s) used: LogP Web Service, Version 8.02, (2009)
- Model description: see field 'Justification for non-standard information'
- Justification of QSAR prediction: see field 'Justification for type of information',
Specific details on test material used for the study:
CC(=O)CCC(C)C
Water solubility:
6 860 mg/L
Temp.:
25 °C
pH:
7
Details on results:
No pH data entry for QSAR. PH assumed to be neutral.
Conclusions:
A water solubility of 6860 mg/L was predicted by the QSAR model ACD Labs.
Executive summary:

A water solubility of 6860 mg/L was predicted by the QSAR model ACD Labs.

Endpoint:
water solubility
Type of information:
other: Published Source (EPISUITE Database)
Adequacy of study:
weight of evidence
Study period:
2009
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Data taken from published source, (EPSUITE DATABASE). Acceptable in accordance with REACH Annex VI.
Guideline:
other: Published source (EPISUITE Database) used in accordance with REACH Annex VI.
Principles of method if other than guideline:
Published Source-(EPISUITE Database)
GLP compliance:
not specified
Type of method:
other: Published Source (EPISUITE Database) used in accordance with REACH Annex VI.
Water solubility:
5 400 mg/L
Temp.:
25 °C
pH:
7
Details on results:
pH assumed to be neutral.
Conclusions:
Interpretation of results: soluble (1000-10000 mg/L)
Executive summary:

A value of 5,400 mg/L was obtained from the EPISUTE database.

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
6 JAN 2020
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
EpiSuite v4.10

2. MODEL (incl. version number)
WATERNT v1.01

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

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
please refer to QMRF attached under 'Attached justification'

5. APPLICABILITY DOMAIN
please refer to attached QPRF attached under 'Attached justification'
Guideline:
other: ECHA Guidance R.6
Version / remarks:
May 2008
Principles of method if other than guideline:
- Software tool(s) used including version: EpiSuite v4.10
- Model(s) used: WATERNT v1.01
- Model description: see field 'Justification for non-standard information' and 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information' and 'Attached justification'
Specific details on test material used for the study:
CC(C)CCC(C)=O
Water solubility:
6 268 mg/L
Temp.:
25 °C
pH:
7
Details on results:
No pH data entry for QSAR. PH asumed to be neutral.
Kow 1.88 used as QSAR data input.
Conclusions:
A water solubility of 6268 mg/L was predicted by the QSAR model WATERNT v1.01 implemented in EpiSuite v4.10.
Executive summary:

The water solubility of the substance was determined using the QSAR model WATERNT v1.01 implemented in EpiSuite v4.10. The water solubility was determined to be 6268 mg/L.

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
6 JAN 2020
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
EpiSuite v4.10

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

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

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
please refer to QMRF attached under 'Attached justification'

5. APPLICABILITY DOMAIN
please refer to attached QPRF attached under 'Attached justification'
Guideline:
other: ECHA Guidance R.6
Version / remarks:
May 2008
Principles of method if other than guideline:
- Software tool(s) used including version: EpiSuite v4.10
- Model(s) used: WSKOWWIN v1.42
- Model description: see field 'Justification for non-standard information' and 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information' and 'Attached justification'
Type of method:
other: QSAR (EPISUITE-WSKOW) used and acceptable in accordance with REACH Annex XI.
Specific details on test material used for the study:
CC(C)CCC(C)=O
Water solubility:
3 866 mg/L
Conc. based on:
test mat.
Temp.:
25 °C
pH:
7
Details on results:
No pH data input for QSAR. PH assumed to be neutral.
Melting Point of -73.9 C used for QSAR data input.
Kow 1.88 used for QSAR data input.
Conclusions:
A water solubility of 3866 mg/L was predicted by the QSAR model WSKOWWIN v1.42 implemented in EpiSuite v4.10 when using the experimental melting point.
Executive summary:

The water solubility of the substance was determined using the QSAR model WSKOWWIN v1.42 implemented in EpiSuite v4.10. The experimental melting point of -73.90°C was used for this prediction. The water solubility was determined to be 3866 mg/L.

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
6 JAN 2020
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
EpiSuite v4.10

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

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

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
please refer to QMRF attached under 'Attached justification'

5. APPLICABILITY DOMAIN
please refer to attached QPRF attached under 'Attached justification'
Guideline:
other: ECHA Guidance R.6
Version / remarks:
May 2008
Principles of method if other than guideline:
- Software tool(s) used including version: EpiSuite v4.10
- Model(s) used: WSKOWWIN v1.42
- Model description: see field 'Justification for non-standard information' and 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information' and 'Attached justification'
Type of method:
other: QSAR (EPISUITE-WSKOW0 used and acceptable in accordance with REACH Annex XI.
Specific details on test material used for the study:
CC(C)CCC(C)=O
Water solubility:
2 611 mg/L
Conc. based on:
test mat.
Temp.:
25 °C
pH:
7
Details on results:
No pH data entry for QSAR. PH assumed to be neutral.
No MP entered as input.
Conclusions:
A water solubility of 2611 mg/L was predicted by the QSAR model WSKOWWIN v1.42 implemented in EpiSuite v4.10 when not using the experimental melting point.
Executive summary:

The water solubility of the substance was determined using the QSAR model WSKOWWIN v1.42 implemented in EpiSuite v4.10. No melting point was used for this prediction. The water solubility was determined to be 2611 mg/L.

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
13 JAN 2020
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
ARChem LLC

2. MODEL (incl. version number)
SPARC

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

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
please refer to QMRF attached under 'Attached justification'

5. APPLICABILITY DOMAIN
please refer to attached QPRF attached under 'Attached justification'
Guideline:
other: ECHA Guidance R.6
Version / remarks:
May 2008
Principles of method if other than guideline:
- Software tool(s) used including version: ARCHEM
- Model(s) used: SPARC
- Model description: see field 'Justification for non-standard information', 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification'
Specific details on test material used for the study:
CC(C)CCC(C)=O
Water solubility:
6 050 mg/L
Conc. based on:
test mat.
Temp.:
25 °C
pH:
7
Details on results:
No QSAR entry for pH. Test pH assumed to be neutral.
Conclusions:
A water solubility of 6050 mg/L was predicted by the QSAR model SPARC (ARChem).
Executive summary:

A water solubility of 6050 mg/L was predicted by the QSAR model SPARC (ARChem).

Description of key information

Estimation of Water Solubility, using 4 different QSAR models, and/or variations  thereof, and a published database for 5 -methylhexan-2 -one revealed a key value of 6860 mg/L at 25 °C.

Key value for chemical safety assessment

Water solubility:
6 860 mg/L
at the temperature of:
25 °C

Additional information

The water solubility of this material was estimated using 4 different QSAR models. The SPARC model yielded a value of 6,050 mg/L at 25 °C. The ACDLabs model produced a value of 6,860 mg/L at 25 °C. Using a Log Kow value of 1.88, and a Melting point of -73.9 °C, as inputs, the EPISUITE-WSKOW model produced a value of 3,866 mg/L at 25 °C. The same model, but with no Melting Point yielded a value of 2,611 mg/L at 25 °C. EPISUITE-WATERNT, yielded a value of 6,268 mg/L at 25 °C. Finally, a value of 5,400 mg/L was obtained from the EPISUTE database.