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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Referenceopen allclose all

Endpoint:
adsorption / desorption
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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): BCFBAF v3.01
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: CCCCCCCCCCC(CCCCCCCCCC)c1ccc(S(=O)(=O)O)cc1
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:
944 400 L/kg
Remarks on result:
other: QSAR cal based on KOW method
Type:
Koc
Value:
2 581 000 L/kg
Remarks on result:
other: QSAR cal based on MCI method
Type:
log Koc
Value:
5.975
Remarks on result:
other: QSAR cal based on KOW method
Type:
log Koc
Value:
6.412
Remarks on result:
other: QSAR cal based on MCI method

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.581E+006 L/kg (MCI method)

Log Koc: 6.412 (MCI method)

Koc : 9.444E+005 L/kg (Kow method)

Log Koc: 5.975 (Kow method)

Conclusions:
The Koc and log Koc values of substance were calculated using KOCWIN v2.00. The log Koc was 5.975 and 6.412, the Koc was determined to be 9.44 E+005 and 25.81E+005 based on the Kow method and MCI method, respectively.
Endpoint:
adsorption / desorption
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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): BCFBAF v3.01
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: CCCCCCCCCCCCC(CCCCCCCCCCC)c1ccc(S(=O)(=O)O)cc1
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:
6 142 000 L/kg
Remarks on result:
other: QSAR cal based on KOW method
Type:
Koc
Value:
15 620 000 L/kg
Remarks on result:
other: QSAR cal based on MCI method
Type:
log Koc
Value:
6.788
Remarks on result:
other: QSAR cal based on KOW method
Type:
log Koc
Value:
7.194
Remarks on result:
other: QSAR cal based on MCI method

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.562E+007 L/kg (MCI method)

Log Koc: 7.194 (MCI method)

Koc : 6.142E+006 L/kg (Kow method)

Log Koc: 6.788 (Kow method)

Conclusions:
The Koc and log Koc values of substance were calculated using KOCWIN v2.00. The log Koc was 6.788 and 7.194, the Koc was determined to be 61.42 E+005 and 15.62E+006 based on the Kow method and MCI method, respectively.

Description of key information

No study on adsorption/ desorption is available with the substance. Therefore, the Koc and log Koc values of substance were calculated using KOCWIN v2.00. The log Koc was 5.975-6.788 and 6.412-7.194, the Koc was determined to be 9.444 -61.42 E05 and 2.581-15.62E06 based on the KOW method and MCI method, respectively.

Key value for chemical safety assessment

Additional information

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