Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Environmental fate & pathways

Adsorption / desorption

Currently viewing:

Administrative data

Link to relevant study record(s)

adsorption / desorption, other
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
weight of evidence
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
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
EPI Suite KOCWIN v2.00
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
Koc Estimate from MCI
647.9 L/kg
Remarks on result:
other: Estimation
KOCWIN v2.00
Koc Estimate from Log Kow
116.2 L/kg
Remarks on result:
other: Estimation
KOCWIN v2.00
KOCWIN predicted that Pentaerithrityl tetranitrate has an estimated Koc of 647.9 L/kg (MCI method)

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:

Additional information

An estimated Koc value of 650 indicates that pentaerythritol tetranitrate is expected to have low mobility in soil.