Registration Dossier
Registration Dossier
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EC number: 201-084-3 | CAS number: 78-11-5
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption, other
- 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): KOCWIN v2.00
- Qualifier:
- no guideline available
- Principles of method if other than guideline:
- KOCWIN estimates Koc with two separate estimation methodologies:
(1) Estimation using first-order Molecular Connectivity Index (MCI):
KOCWIN (version 1) estimated Koc solely with a QSAR utilizing Molecular Connectivity Index (MCI). This QSAR estimation methodology is described completely in a journal article (Meylan et al, 1992) and in a report prepared for the US EPA (SRC, 1991). KOCWIN (version 2) utilizes the same methodology, but the QSAR has been re-regressed using a larger database of experimental Koc values that includes many new chemicals and structure types.
(2) Estimation using log Kow (octanol-water partition coefficient):
A traditional method of estimating soil adsorption Koc involves correlations developed with log octanol-water partition coefficient (log Kow) (Doucette, 2000). Since an expanded experimental Koc database was available from the new MCI regression, it was decided to develop a log Kow estimation methodology that was potentially more accurate than existing log Kow QSARs for diverse structure datasets. - Type of method:
- other: estimated by calculation
- Remarks:
- EPI Suite KOCWIN v2.00
- Media:
- soil
- 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
- Type:
- Koc
- Remarks:
- Koc Estimate from MCI
- Value:
- 647.9 L/kg
- Remarks on result:
- other: Estimation
- Remarks:
- KOCWIN v2.00
- Type:
- Koc
- Remarks:
- Koc Estimate from Log Kow
- Value:
- 116.2 L/kg
- Remarks on result:
- other: Estimation
- Remarks:
- KOCWIN v2.00
- Conclusions:
- KOCWIN predicted that Pentaerithrityl tetranitrate has an estimated Koc of 647.9 L/kg (MCI method)
Reference
Description of key information
Using a structure estimation method based on molecular connectivity indices (KOCWIN v2.00) the Koc of pentaerythritol pentanitrate can be estimated to be 650.
Key value for chemical safety assessment
- Koc at 20 °C:
- 650
Additional information
An estimated Koc value of 650 indicates that pentaerythritol tetranitrate is expected to have low mobility in soil.
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