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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Reference
Endpoint:
adsorption / desorption: screening
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2007
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE: EPISUITE 4.11

2. MODEL (incl. version number): KOCWIN v2.00

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Where applicable, the following conditions were entered into the methods.
Molecular formula: C6 H16 N2 O1
SMILES Notation: CN(CCCN)CCO

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Full details of the model can be find in the KOCWIN User's Guide, US Environmental Protection Agency. Office of Chemical Safety and Pollution Prevention, 1200 Pennsylvania Ave, N.W. Washington DC, 20460-0001, USA.
http://epa.gov/oppt/exposure/pubs/episuite.htm

5. APPLICABILITY DOMAIN
The Koc was estimated using the EPI Suite v4.11 QSAR method. See attached QMRF.

6. ADEQUACY OF THE RESULT
Substance falls within the boundaries of the model. See attached QPRF.
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
Meylan, W., P.H. Howard and R.S. Boethling.  1992.  Molecular topology/fragment contribution method for predicting soil sorption coefficients. Environ. Sci. Technol. 26: 1560-1567.
Type:
Koc
Value:
0.438 L/kg
Remarks on result:
other: QSAR cal based on KOW method
Type:
Koc
Value:
4.751 L/kg
Remarks on result:
other: QSAR cal based on MCI method
Type:
log Koc
Value:
-0.359
Remarks on result:
other: QSAR cal based on KOW method
Type:
log Koc
Value:
0.677
Remarks on result:
other: QSAR cal based on MCI method
Conclusions:
The Koc and log Koc values of substance were calculated using KOCWIN v2.00. The log Koc was -0.3589 and 0.6768, the Koc was determined to be 0.4376 and 4.751 based on the Kow method and MCI method, respectively.

Description of key information

Testing was not carried out with the substance using Method C.19 Adsorption Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 121 of the OECD Guidelines for Testing of Chemicals, 22 January 2001, as they were considered not applicable as an assessment of the test item indicated that it would be ionized across the environmentally relevant pH range (pH 5 to 7).

Therefore, the Koc and log Koc values of the substance were calculated using KOCWIN v2.00. The log Koc was -0.359 and 0.677 based on the Kow method and MCI method respectively (corresponding to Koc values of 0.44 and 4.75 respectively).

Key value for chemical safety assessment

Koc at 20 °C:
4.75

Additional information

The Koc and log Koc values of substance were calculated using EPIWIN (KOCWIN v2.00) based on Kow and MCI methods.