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Partition coefficient

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Endpoint:
partition coefficient
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'
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
CC(C)CCC(C)=O
Type:
log Pow
Partition coefficient:
2
Temp.:
25 °C
pH:
7
Details on results:
No entry for pH. Test pH assumed to be neutral.
Conclusions:
Partition Coefficient (LogKow) obtained by estimation using the QSAR model SPARC was as follows: 2 at 25°C.
Executive summary:

Partition Coefficient (LogKow) obtained by estimation using the QSAR model SPARC was as follows: 2 at 25°C.

Endpoint:
partition coefficient
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
Algorithm-ACD, Advanced Chemistry Development, Inc., Toronto, Canada.

2. MODEL (incl. version number)
LogP, Version 14.07

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

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: logP
- Unambiguous algorithm: ACDLabs uses a Fragmental correction method to estimate Log Kow. Partition Coefficient is known to be an “additive, constituitive” property. This constituitivity is expressed through a series of correction factors which account for various molecular structural effects. The following general equation is used:

Log P = ∑fi+ ∑Fij

Where fidenotes all atomic or fragmental increments and Fijdenotes all correction factors. These factors are subdivided into the following groups: (i) structural, including chain flexibility, branching, unsaturation, conjugation and condensation, (ii) polar aliphatic, (iii) polar aromatic, including electronic, steric and H-bonding effects.
Exact equations are proprietary to ACDLabs.

The training set included 3601 compounds and the correlation between experimental and calculated Log P values gave:
                                                 R2= 0.992                             sd = 0.21

The method was validated by comparison of results to those of 17 other modeling methods on various data sets on independently selected drugs and compounds totaling more than 18,000.

5. APPLICABILITY DOMAIN
This compound is within the domain of this model.
Guideline:
other: ECHA Guidance R.6
Version / remarks:
May 2008
Principles of method if other than guideline:
- Software tool(s) used including version: Algorithm-ACD, Advanced Chemistry Development, Inc., Toronto, Canada.
- Model(s) used: LogP, Version 14.07
- Model description: see field 'Justification for non-standard information'
- Justification of QSAR prediction: see field 'Justification for type of information'
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
CC(C)CCC(C)=O
Type:
log Pow
Partition coefficient:
1.78
Temp.:
25 °C
pH:
7
Details on results:
No pH data entry for QSAR. PH assumed to be neutral.
Conclusions:
Partition Coefficient (LogKow) obtained by estimation using the QSAR model ACD Labs was as follows: 1.78 at 25°C.
Executive summary:

Partition Coefficient (LogKow) obtained by estimation using the QSAR model ACD Labs was as follows: 1.78 at 25°C.

Endpoint:
partition coefficient
Type of information:
other: Published Source-ACD LogP 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, (ACD LogP Database), in accordance with REACH Annex VI.
Guideline:
other: Data taken from published source: ACD/Log P Data base, in accordance with REACH Annex VI.
Principles of method if other than guideline:
Published Source-ACD/Log P Database
GLP compliance:
not specified
Type of method:
other: Published source: ACD/Log P Database
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
1.88
Temp.:
25 °C
pH:
7
Details on results:
PH assumed to be neutral.
Executive summary:

Partition Coefficient (Log10 Kow) taken from a published database (ACD LogP Database) was as follows: 1.88 at 25°C.

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
20 DEC 2019
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)
KOWWIN v1.68

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: KOWWIN v1.68
- 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:
calculation method (fragments)
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
CC(C)CCC(C)=O
Type:
log Pow
Partition coefficient:
1.66
Temp.:
25 °C
pH:
7
Details on results:
No pH data entry for QSAR. PH assumed to be neutral.
Conclusions:
The octanol-water partition coefficient (LogKow) obtained by estimation using the QSAR model KOWWIN v1.68 (EpiSuite v4.10) was 1.66 at 25°C.
Executive summary:

The octanol-water partition coefficient (LogKow) was determined using the QSAR model KOWWIN v1.68 implemented in EpiSuite v4.10. The logKow was 1.66 at 25°C.

Description of key information

Partition Coefficient (Log10 Kow) for 5 -methylhexan-2 -one obtained by estimation using 3 different QSAR models, and taken from a published database (ACD LogP Database: 1.88).

Key value for chemical safety assessment

Log Kow (Log Pow):
1.88
at the temperature of:
25 °C

Additional information

The Partition Coefficient (Log10 Kow) was estimated using three different QSAR models. A value was also taken from a published database. The SPARC model produced a value of 2 at 25 °C. ACD Labs estimation software yielded a value of 1.78. EPISUITE-KOWWIN produced a value of 1.66 at 25 °C. A value of 1.88 was taken from the ACD LogP Database (1989).