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EC number: 201-084-3 | CAS number: 78-11-5
Partition coefficient
Administrative data
Link to relevant study record(s)
- 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
Referenceopen allclose all
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
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