Registration Dossier

Environmental fate & pathways

Adsorption / desorption

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Administrative data

Endpoint:
adsorption / desorption, other
Remarks:
adsorption
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
ChemProp(TM) Main Module 6.5, Public OSIRIS Edition

2. MODEL (incl. version number)
Franco, Fu & Trapp (Partitioning, soil sorption coefficient, Koc), ionizable substances, acids and bases

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"

5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on results incl. tables".

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.

Data source

Reference
Title:
ChemProp v6.5
Year:
2017
Bibliographic source:
Franco, Fu, Trapp_Koc for ionizable substances

Materials and methods

Test guideline
Qualifier:
according to
Guideline:
other: REACh Guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version: ChemProp v6.5
- Model(s) used: Franco, Fu & Trapp
Full reference and details of the used formulas can be found in:
1. Franco A, Fu W, Trapp S 2009. Influence of soil pH on the sorption of ionizable chemicals: Modeling advances. Environ. Toxicol. Chem. 28: 458-464.
2. Franco A, Trapp S 2008. Estimation of the soil-water partition coefficient normalized to organic carbon for ionizable organic chemicals. Environ. Toxicol. Chem. 27: 1995-2004.
- Model description: see field 'attached justification' and 'any other information on material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'overall remarks'
GLP compliance:
no
Type of method:
other: calculation
Media:
soil

Test material

Reference
Name:
Unnamed
Type:
Constituent

Study design

Batch equilibrium or other method

Details on test conditions:
BASIS FOR CALCULATION OF Koc:
- Estimation software: ChemProp v6.5, Franco, Fu and Trapp 2009 model for acids
- Log Kow: 3.5 and 4.2
- pKa: 5.0
- pH: 4, 7, and 9

Results and discussion

Adsorption coefficientopen allclose all
Type:
Koc
Value:
119.204 L/kg
pH:
7
% Org. carbon:
5
Remarks on result:
other: constituent 1-3
Remarks:
log Kow = 3.5
Type:
log Koc
Value:
2.08 dimensionless
pH:
7
% Org. carbon:
5
Remarks on result:
other: constituent 1-3
Remarks:
log Kow = 3.5
Type:
Koc
Value:
188.036 L/kg
pH:
7
% Org. carbon:
5
Remarks on result:
other: constituent 1-3
Remarks:
log Kow = 4.2
Type:
log Koc
Value:
2.27 dimensionless
pH:
7
% Org. carbon:
5
Remarks on result:
other: constituent 1-3
Remarks:
log Kow = 4.2
Type:
Koc
Value:
977.558 L/kg
pH:
4
% Org. carbon:
5
Remarks on result:
other: constituent 1-3
Remarks:
log Kow = 3.5
Type:
log Koc
Value:
2.99 dimensionless
pH:
4
% Org. carbon:
5
Remarks on result:
other: constituent 1-3
Remarks:
log Kow = 3.5
Type:
Koc
Value:
2 331.764 L/kg
pH:
4
% Org. carbon:
5
Remarks on result:
other: constituent 1-3
Remarks:
log Kow = 4.2
Type:
log Koc
Value:
3.37 dimensionless
pH:
4
% Org. carbon:
5
Remarks on result:
other: constituent 1-3
Remarks:
log Kow = 4.2
Type:
Koc
Value:
84.503 L/kg
pH:
9
% Org. carbon:
5
Remarks on result:
other: constituent 1-3
Remarks:
log Kow = 3.5
Type:
log Koc
Value:
1.93 dimensionless
pH:
9
% Org. carbon:
5
Remarks on result:
other: constituent 1-3
Remarks:
log Kow = 3.5
Type:
Koc
Value:
101.371 L/kg
pH:
9
% Org. carbon:
5
Remarks on result:
other: constituent 1-3
Remarks:
log Kow = 4.2
Type:
log Koc
Value:
2.01 dimensionless
pH:
9
% Org. carbon:
5
Remarks on result:
other: constituent 1-3
Remarks:
log Kow = 4.2

Any other information on results incl. tables

For detailed information on the results please refer to the attached report.

Applicant's summary and conclusion