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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 limited documentation / justification
Justification for type of information:
1. SOFTWARE and MODEL
EPI Suite version 4.11
Kowwin v1.68 (september 2010)

2. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : O(c(ccc(O)c1)c1)c(cccc2)c2
NAME : Phenol, 4-phenoxy-
CAS Number : 831-82-3

3. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
No formal QMRF assessment of the model is currently available, however, the user's guide describes all the information.
- Defined endpoint: Partition coefficient
- Methodology : KOWWIN uses a "fragment constant" methodology to predict log P.  In a "fragment constant" method, a structure is divided into fragments (atom or larger functional groups) and coefficient values of each fragment or group are summed together to yield the log P estimate. KOWWIN’s methodology is known as an Atom/Fragment Contribution (AFC) method.  Coefficients for individual fragments and groups were derived by multiple regression of 2447 reliably measured log P values.  KOWWIN’s "reductionist" fragment constant methodology (i.e. derivation via multiple regression) differs from the "constructionist" fragment constant methodology of Hansch and Leo (1979) that is available in the CLOGP Program (Daylight, 1995).  See the Meylan and Howard (1995) journal article for a more complete description of KOWWIN’s methodology.

To estimate log P, KOWWIN initially separates a molecule into distinct atom/fragments.  In general, each non-hydrogen atom (e.g. carbon, nitrogen, oxygen, sulfur, etc.) in a structure is a "core" for a fragment; the exact fragment is determined by what is connected to the atom.  Several functional groups are treated as core "atoms"; these include carbonyl (C=O), thiocarbonyl (C=S), nitro (-NO2), nitrate (ONO2), cyano (-C/N), and isothiocyanate (-N=C=S).  Connections to each core "atom" are either general or specific; specific connections take precedence over general connections.

4. APPLICABILITY DOMAIN
No formal QMRF assessment of the model is currently available, however, the user's guide describes all the information.
- Descriptor domain: organic chemical
- Structural and mechanistic domains:
Training Set Molecular Weights: Minimum MW:  18.02 Maximum MW:  719.92 Average MW:  199.98
Appendix D of the KOWWIN Help gives the maximum number of fragments that occur in any individual compound of the training set.
- Similarity with analogues in the training set: The KOWWIN training and validation datasets can be downloaded from the Internet at http://esc.syrres.com/interkow/KowwinData.htm

5. References
Daylight.  1995.  CLOGP Program. Daylight Chemical Information Systems.  Von Karman Ave., Irvine, CA 92715. (web-site as of March 2008: http://www.daylight.com/)
Hansch, C and  Leo, A.J.  1979.  Substituent Constants for Correlation Analysis in Chemistry and Biology;  Wiley: New York, 1979.
Meylan, W.M. and P.H. Howard.  1995.  Atom/fragment contribution method for estimating octanol-water partition coefficients.  J. Pharm. Sci. 84: 83-92.
Guideline:
other: REACH guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version: Kowwin v1.68 (september 2010)
- Model(s) used: Kowwin v1.68 (september 2010)
- Model description: see field 'Justification for type of information"
- Justification of QSAR prediction: see field 'Attached justification'
GLP compliance:
no
Specific details on test material used for the study:
SMILES : O(c(ccc(O)c1)c1)c(cccc2)c2
Type:
log Pow
Partition coefficient:
ca. 3.57
Remarks on result:
other: QSAR predicted value

KOWWIN predicted that 4 -Phenoxyphenol has a logKow = 3.57

Conclusions:
KOWWIN predicted that 4 -Phenoxyphenol has a logKow = 3.57
Executive summary:

KOWWIN predicted that 4 -Phenoxyphenol has a logKow = 3.57

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 and MODEL
OPERA-Model for Octanol-water partition
OPERA v1.5

2. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : O(c(ccc(O)c1)c1)c(cccc2)c2
NAME : Phenol, 4-phenoxy-
CAS Number : 831-82-3

3. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See QMRF_LogKow_PhenoxyPhenol-OPERA_Q17-16-0016_document

4. APPLICABILITY DOMAIN
See QMRF_LogKow_PhenoxyPhenol-OPERA_Q17-16-0016_document
Guideline:
other: REACH guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version: OPERA-model for octano-water paritition
- Model(s) used: v1.5 (2016)
- Model description: see field 'Justification for type of information"
- Justification of QSAR prediction: see field 'Attached justification'
GLP compliance:
no
Specific details on test material used for the study:
SMILES : O(c(ccc(O)c1)c1)c(cccc2)c2
Type:
log Pow
Partition coefficient:
ca. 3.38
Remarks on result:
other: QSAR predicted value

OPERA predicted that 4 -Phenoxyphenol has a logKow = 3.38

Conclusions:
OPERA predicted that 4 -Phenoxyphenol has a logKow = 3.38
Executive summary:

OPERA predicted that 4 -Phenoxyphenol has a logKow = 3.38

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
Vega Version 1.1.4
Calculation core version 1.2.4

2. MODEL
Three models are used :
LogPModel version 1.1.4
MLogP Model Version 1.0.0
ALogP Model 1.0.0

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : O(c(ccc(O)c1)c1)c(cccc2)c2


4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL AND APPLICABILITY DOMAIN
See QMRF_LogKow_PhenoxyPhenol-VEGA-AlogP-LogP-MLogP
Guideline:
other: REACH guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version: Vega Version 1.1.4 - Calculation core version 1.2.4
- Model(s) used: LogPModel version 1.1.4 ; MLogP Model Version 1.0.0 ; ALogP Model 1.0.0
- Model description: see field 'Justification for type of information"
- Justification of QSAR prediction: see field 'Attached justification'
GLP compliance:
no
Specific details on test material used for the study:
SMILES : O(c(ccc(O)c1)c1)c(cccc2)c2
Type:
log Pow
Partition coefficient:
ca. 3.57
Remarks on result:
other: QSAR predicted value (LogP model)
Remarks:
Good reliability
Type:
log Pow
Partition coefficient:
ca. 2.78
Remarks on result:
other: QSAR predicted value (MLogP)
Remarks:
Moderate reliability
Type:
log Pow
Partition coefficient:
ca. 3.12
Remarks on result:
other: QSAR Predicted (ALogP)
Remarks:
Good reliability

Vega predicted three logKow values for 4 -Phenoxyphenol : 

  • 3.57 with LogPmodel (good reliability)
  • 3.12 with ALogP (good reliability)
  • 2.78 with MLogP (moderate reliability)
Conclusions:
Vega predicted three logKow values for 4 -Phenoxyphenol :
3.57 with LogPmodel (good reliability)
3.12 with ALogP (good reliability)
2.78 with MLogP (moderate reliability)
The predicted logKow values with Vega is [3.12 - 3.57]
Executive summary:

VEGA predicted that 4 -Phenoxyphenol has a logKow : 3.12 or 3.57 (good reliability)

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
other information
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
secondary literature
Principles of method if other than guideline:
Not specified
GLP compliance:
not specified
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
Not specified
Type:
log Pow
Partition coefficient:
ca. 3.35
Conclusions:
Hansch and al. determined that 4-phenoxyphenol has a log Kow = 3.35
Executive summary:

Hansch and al. determined that 4-phenoxyphenol has a log Kow = 3.35

Description of key information

QSAR prediction with a good reliability predicted that 4 -PhenoxyPhenol has a logKow:

  • 3.57 with Kowwin
  • 3.38 with OPERA
  • 3.12 and 3.57 with Vega

One Experimental Data was identified for Phenol, 4-Phenoxy, the log Kow is 3.35. This study has a Klimisch cotation 4, it cannot be used has a Key study.

It was therefore retained a value of 3.38 (QSAR value closest to the experimental value and in the mean of the range of predicted values).

Key value for chemical safety assessment

Log Kow (Log Pow):
3.38
at the temperature of:
25 °C

Additional information