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Environmental fate & pathways

Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption, other
Type of information:
(Q)SAR
Adequacy of study:
key study
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:
Documentation about the justification is provided in attachment (See QMRF). The reliability assessment of the prediction is presented in the attached document as well (QPRF)
Qualifier:
equivalent or similar to
Guideline:
other: see remarks
Version / remarks:
Guidance on information requirements and chemical safety assessment
Chapter R.6: QSARs and grouping of chemicals
GLP compliance:
no
Remarks:
Not relevant
Type of method:
other: QSAR
Specific details on test material used for the study:
C1=CC(=C(C(=C1)O)O)O
Computational methods:
The model is applicable to heterogeneous organic chemicals. In the implementation of the model several pieces of information are given to help the user in evaluating the reliability of a prediction. The chemical structure is first assessed to see if it is falling within the Applicability Domain of the model or not. Then the accuracy of the predicted value is reported based on the similarity of the query chemical to its neighboring chemicals in the training set of the model.
This fullfills the requirements of the 3rd OECD principle by defining the limitations in terms of the types of chemical structures,physicochemical properties and mechanisms of action for which the model can generate reliable predictions.
Key result
Type:
log Koc
Value:
ca. 44.5 L/kg
Remarks on result:
other: determined by QSAR

The prediction is reliable on the basis of the parameters listed above. The molecule falls into the applicability domain of the model.

Conclusions:
The adsorption coefficient (Koc) of the substance was predicted to be 44.5 L/kg.

Description of key information

The model is applicable to heterogeneous organic chemicals. In the implementation of the model several pieces of information are given to

help the user in evaluating the reliability of a prediction. The chemical structure is first assessed to see if it is falling within the Applicability Domain of the model or not. Then the accuracy of the predicted value is reported based on the similarity of the query chemical to its neighboring chemicals in the training set of the model. This fullfills the requirements of the 3rd OECD principle by defining the limitations in terms of the types of chemical structures, physicochemical properties and mechanisms of action for which the model can generate reliable predictions.

Key value for chemical safety assessment

Koc at 20 °C:
44.5

Additional information