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Partition coefficient

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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
EPIWIN v4.1

2. MODEL (incl. version number)
KOWWIN v1.68

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CC(=O)C=Cc1ccccc1

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
please refer to QMRF

5. APPLICABILITY DOMAIN
please refer to QPRF
Guideline:
other: ECHA Guidance R.6
Principles of method if other than guideline:
The partiton coefficient of the test substance was determined by calculation. This calculation was performed by the computer program from US-EPA (EPIWIN software KOWWIN v1.68).

- Software tool(s) used including version: EPIWIN v4.1
- Model(s) used: KOWWIN v1.68
- Model description: see field 'Justification for non-standard information', 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification'
GLP compliance:
no
Remarks:
Not applicable.
Type of method:
other: QSAR prediction
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
CC(=O)C=Cc1ccccc1
Analytical method:
other: prediction by QSAR
Type:
log Pow
Partition coefficient:
2.04
Remarks on result:
other: No further details are available.
Details on results:
The single fragments were detected as: aliphatic carbon (-CH3) with a coefficient of 0.55, 2 olefinc carbon fractions with a coefficient of 0.38 each, 6 aromatic attachments with coefficients of 0.29 and one carbonyl, olefinic attach (-C(=O)-, giving a coefficient of -1.27.
Conclusions:
The study report describes a scientifically accepted calculation method for determination of the partition coefficient using the US-EPA software KOWWIN v1.68. No GLP criteria are applicable for the usage of this tool and the QSAR estimation is easily repeatable.
Executive summary:

The partition coefficient of the test substance was determined by the computer program KOWWIN v1.68 (EPIWIN software) by US-EPA. This program uses the chemical structure of a compound to predict the logarithmic octanol-water partition coefficient (logPow). Structures are used in their SMILES notation. LogPow is calculated by determining LogPow contributions from individual molecular fragments and then summing up these contributions. The single fragments were detected as: aliphatic carbon (-CH3) with a coefficient of 0.55, 2 olefinc carbon fractions with a coefficient of 0.38 each, 6 aromatic attachments with coefficients of 0.29 and one carbonyl, olefinic attach (-C(=O)-, giving a coefficient of -1.27.

As overall result, the partition coefficient of the substance 4-phenylbutenone was calculated to be 2.04.

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Peer reviewed database
Principles of method if other than guideline:
experimental result
GLP compliance:
not specified
Type of method:
other: no information available
Partition coefficient type:
octanol-water
Analytical method:
not specified
Type:
log Pow
Partition coefficient:
2.07
Temp.:
20 °C
Remarks on result:
other: no further information available
Conclusions:
logPow = 2.07 at 20°C
Executive summary:

Octanol-water partition coefficient of the substance was reported to have a value of log Pow = 2.07 at 20 °C.

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Peer-reviewed database
Principles of method if other than guideline:
No details available.
GLP compliance:
not specified
Type of method:
other: Not stated.
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
2.07
Remarks on result:
other: Temp. and pH-value not stated
Details on results:
No further details are available.
Conclusions:
A logPow of 2.07 is reported.
Executive summary:

The octanol-water partition coefficient is reported in the databank of evaluated octanol-water partition coefficients (LOGKOW) and was determined by Hansch and Leo in 1987. The logPow is reported as 2.07 for the test substance.

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Peer-reviewed database
Principles of method if other than guideline:
Reverse Phase - High Performance Liquid Chromatography (RP-HPLC)
GLP compliance:
not specified
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
not specified
Type:
log Pow
Partition coefficient:
2.07
Remarks on result:
other: No further details available.
Details on results:
No further details available.
Conclusions:
A logPow of 2.07 is reported.
Executive summary:

The octanol-water partition coefficient is reported in the databank of evaluated octanol-water partition coefficients (LOGKOW) and was determined by RP-HPLC (Valko et al., 2001). The logPow is reported as 2.07 for the test substance.

Description of key information

EPIWIN prediction: logPow: 2.04 (KOWWIN v1.68)
Peer-reviewed database: 2.07 at 20 °C (GESTIS)
Peer-reviewed database (LOGKOW(C)): 2.07 (Hansch and Leo, 1987), 2.07 (Valko et al., 2001), 2.18 (Vamagami et al., 1998), 2.13 (Du et al., 2001)

Key value for chemical safety assessment

Log Kow (Log Pow):
2.04

Additional information

The key value was determined on a QSAR-based approach with the EPIWIN software KOWWIN v1.68 by US-EPA (Chemservice S.A., 2012) and is supported by a peer-reviewed databases GESTIS and different sources in the LOGKOW(C) databank.