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Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption: screening
Type of information:
(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:
1. SOFTWARE: EPI-SUITE EPA (USA)

2. MODEL (incl. version number): KOCWIN v.2.00

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL:
CAS No.: 538-75-0
SMILES: N(=C=NC(CCCC1)C1)C(CCCC2)C2

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL: The QMRF is available in "Attached justification".

5. APPLICABILITY DOMAIN: The QPRF is available in 'Attached justification'.

6. ADEQUACY OF THE RESULT: The QPRF is available in 'Attached justification'.
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
Calculation by EPI-Suite v4.11, EPA (USA), KOCWIN v2.00 estimate.
Meylan, W., P.H. Howard and R.S. Boethling, "Molecular Topology/Fragment Contribution Method for Predicting Soil Sorption Coefficients", Environ. Sci. Technol. 26: 1560-7 (1992).
SRC. 1991. Group Contribution Method for Predicting Soil Sorption Coefficients. William Meylan & Philip H. Howard, Syracuse Research Corporation (June 3, 1991). EPA Contract No. 68-D8-0117 (Work Assignment 2-19); SRC F0118-219.
GLP compliance:
no
Type of method:
other: estimated by calculation
Media:
other: not specified
Computational methods:
Adsorption coefficient per organic carbon (Koc):
Koc : 3.042E+004 l/kg (MCI method)
Log Koc: 4.483 (MCI method)
Koc : 8.46E+005 l/kg (Kow method)
Log Koc: 5.927 (Kow method)
Key result
Type:
log Koc
Value:
5.927 dimensionless
Remarks on result:
other: KOCWIN v 2.00. Kow method.
Remarks:
No data provided on temperature, pH and matrix.
Key result
Type:
Koc
Value:
846 000 L/kg
Remarks on result:
other: KOCWIN v 2.00. Kow method.
Remarks:
No data provided on temperature, pH and matrix.
Type:
log Koc
Value:
4.483 dimensionless
Remarks on result:
other: KOCWIN v 2.00. MCI method.
Remarks:
No data provided on temperature, pH and matrix.
Type:
Koc
Value:
30 420 L/kg
Remarks on result:
other: KOCWIN v 2.00. MCI method.
Remarks:
No data provided on temperature, pH and matrix.

The value obtained from the Kow method was chosen as a worst-case scenario.

Validity criteria fulfilled:
not applicable
Remarks:
calculation method
Conclusions:
The test item has a log Koc = 5.927.
Executive summary:

The adsorption potential of the test item was determined by using EPI-Suite v.411 (KOCWIN v2.00, Kow method). According to this method, the test item has a Koc =846000 L/kg andlog Koc = 5.927.

Description of key information

Weight of evidence. EPI-Suite KOCWIN v2.00, accepted calculation method. The substance has a predicted Koc = 84600 L/kg and logKoc = 5.93. However, the substance hydrolyses, with a half-life < 12h at pH 4.0 and 7.0, and its main transformation product has a predicted Koc = 233.4 L/kg and log Koc = 2.368.

Key value for chemical safety assessment

Koc at 20 °C:
846 000

Additional information

- The adsorption potential of the test item was determined by using EPI-Suite v.411 (KOCWIN v2.00, Kow method). According to this method, the test item has a Koc =846000 L/kg and log Koc = 5.927.

- The adsorption potential of the test item's transformation product was determined by using EPI-Suite v.411 (KOCWIN v2.00, Kow method). According to this method, the resulting values are Koc = 233.4L/kg and log Koc = 2.368.