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Partition coefficient

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Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Qualifier:
according to guideline
Guideline:
EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
GLP compliance:
yes
Remarks:
This study was conducted consistent with the standards found in Title 40 US Code of Federal Regulations (CFR), Part 792, Good Laboratory Practices.
Type of method:
shake-flask method to: flask method
Partition coefficient type:
octanol-water
Analytical method:
gas chromatography
Type:
log Pow
Partition coefficient:
ca. 2.04
Temp.:
30 °C
pH:
ca. 7
Conclusions:
Log Pow= 2.04
Endpoint:
partition coefficient
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
Internationally accepted calculation method, EPI-Suite EPA (USA): KOWWIN Program (v1.68)
Qualifier:
no guideline available
Principles of method if other than guideline:
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.
See the Meylan and Howard (1995) journal article for a more complete description of KOWWIN’s methodology (Meylan, W.M. and P.H. Howard.  1995.  Atom/fragment contribution method for estimating octanol-water partition coefficients.  J. Pharm. Sci. 84: 83-92.)
Type of method:
other: estimated by calculation
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
SMILES: O(N(=O)=O)CC(CO(N(=O)=O))(CO(N(=O)=O))CO(N(=O)=O)
Key result
Partition coefficient:
2.38
Remarks on result:
other: Estimation
Remarks:
KOWWIN (v1.68)
Conclusions:
The estimated Log Pow is 2.38 (EPI-Suite, KOWWIN v1.68 estimate).
Executive summary:

KOWWIN predicted that pentaerithrityl tetranitrate has an estimated Log Pow of 2.38

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
supporting study
Reliability:
4 (not assignable)
Justification for type of information:
International Chemical Safety Card #1576 for PENTAERYTHRITOL TETRANITRATE (ICSC: 1576).
Qualifier:
no guideline available
GLP compliance:
not specified
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
1.6

Description of key information

Calculations published and studies performed show that the partition coefficient of pentaerythritol tetranitrate is between 1.6 and 2.40.

Key value for chemical safety assessment

Log Kow (Log Pow):
2.4
at the temperature of:
25 °C

Additional information