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Environmental fate & pathways

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:
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
VEGA

2. MODEL (incl. version number)
LogP model (MLogP) 1.0.0

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Oc1cccc2cccnc12

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Soil Adsorption Coefficient

5. APPLICABILITY DOMAIN
- Structural and mechanistic domains: Global AD Index
AD index = 0.85
Explanation: the predicted compound could be out of the Applicability Domain of the model.
Similar molecules with known experimental value
Similarity index = 1
Explanation: strongly
Qualifier:
according to
Guideline:
other: REACH Guidance on QSARs R.6
GLP compliance:
no
Type of method:
other:
Media:
soil
Specific details on test material used for the study:
Structural information
SMILES:
Oc1cccc2cccnc12

Numerical identifiers
EC#: 205-711-1
CAS#: 148-24-3

Chemical names:

8-Hydroxyquinoline
8-hydroxyquinoline (
oxyquinoline) (8-qui
nolinol)
8-Quinolinol
Sample No.:
#1
Type:
log Koc
Value:
1.5 dimensionless
Remarks on result:
other: Experimental value is 2.02. Model prediction is 1.5 (moderate reliability).
Key result
Sample No.:
#2
Type:
log Koc
Value:
2.02 dimensionless
Remarks on result:
other: experimental value VEGA
Validity criteria fulfilled:
yes
Conclusions:
LogP model (Meylan/Kowwin) 1.1.4 predicts a value of logKoc 1.5. Experimental value is 2.02.

Description of key information

Three QSAR predcitions has been provided to cover the legal requirement of Annex VIII, section 9.3.1. of REACH. The log Koc predicted was found to be in the same range varying from 1.5 to 3.3. The log Koc of 2.02 was chosen as key for the CSA (experimental value).

Key value for chemical safety assessment

Koc at 20 °C:
2.02

Additional information