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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:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
QSAR prediction using the EPI Suite model KOCWIN v2.0.
Qualifier:
no guideline required
Principles of method if other than guideline:
QSAR prediction using the EPI Suite model KOCWIN v2.0. See QMRF and QPRF for further details.
GLP compliance:
no
Remarks:
QSAR calculation
Type of method:
other: estimated by calculation
Specific details on test material used for the study:
The QSAR predictions were performed for the reaction product of azelaic acid, amines C18 alkyl and lithium hydroxide (C27H52NO3Li), and for the reaction product of azelaic acid, amines C16 alkyl and lithium hydroxide (C25H48NO3Li).
Type:
Koc
Value:
238.5 L/kg
Remarks on result:
other: Value predicted for C16 compound, estimated from logKow 4.51, corrected
Type:
Koc
Value:
22 300 L/kg
Remarks on result:
other: Value predicted for C16 compound, estimated from Molecular Connectivity Index, corrected
Type:
log Koc
Value:
4.348 dimensionless
Remarks on result:
other: Value predicted for C16 compound, estimated from Molecular Connectivity Index, corrected
Type:
log Koc
Value:
2.377 dimensionless
Remarks on result:
other: Value predicted for C16 compound estimated from logKow 4.51, corrected
Type:
Koc
Value:
74 050 L/kg
Remarks on result:
other: Value predicted for C18 compound, estimated from Molecular Connectivity Index, corrected
Type:
log Koc
Value:
4.87 dimensionless
Remarks on result:
other: Value predicted for C18 compound, estimated from Molecular Connectivity Index, corrected
Type:
Koc
Value:
830.9 L/kg
Remarks on result:
other: Value predicted for C18 compound, estimated from logKow 4.51, corrected
Type:
log Koc
Value:
2.92
Remarks on result:
other: Value predicted for C18 compound, estimated from logKow 4.51, corrected
Validity criteria fulfilled:
not applicable
Conclusions:
For the reaction product of azelaic acid, amines C18 alkyl and lithium hydroxide, the Koc was 830.9 L/kg and the log Koc was 2.9196 (based on a log Kow of 4.51). Based on the molecular connectivity index, the Koc was 74050 L/kg and the log Koc was 4.8695.
For the reaction product of azelaic acid, amines C16 alkyl and lithium hydroxide, the Koc was 238.5 L/kg and the log Koc was 2.3775 (based on a log Kow of 4.51). Based on the molecular connectivity index, the Koc was 22300 L/kg and the log Koc was 4.3482.
Executive summary:

The adsorption coefficient for the test item has been calculated by QSAR (KOCWIN v2.0) and is considered reliable for this endpoint. The substance consists predominantly of lithium azelate (C9H15O4Li), and the reaction product of azelaic acid, amines C18 alkyl and lithium hydroxide (C27H52NO3Li), with a minor amount of the reaction product of azelaic acid, amines C16 alkyl and lithium hydroxide (C25H48NO3Li). Lithium azelate is a readily biodegradable substance, therefore adsorption/ desorptionis not expected to be scientifically relevant.

The QSAR predictions were performed forthe reaction product of azelaic acid, amines C18 alkyl and lithium hydroxide (C27H52NO3Li), and for the reaction product of azelaic acid, amines C16 alkyl and lithium hydroxide (C25H48NO3Li).

For the reaction product of azelaic acid, amines C18 alkyl and lithium hydroxide, the Koc was 830.9 L/kg and the log Koc was 2.9196 (based on a log Kow of 4.51). Based on the molecular connectivity index, the Koc was 74050 L/kg and the log Koc was 4.8695.

For the reaction product of azelaic acid, amines C16 alkyl and lithium hydroxide, the Koc was 238.5 L/kg and the log Koc was 2.3775 (based on a log Kow of 4.51). Based on the molecular connectivity index, the Koc was 22300 L/kg and the log Koc was 4.3482.

Description of key information

For the reaction product of azelaic acid, amines C18 alkyl and lithium hydroxide, the Koc was 830.9 L/kg and the log Koc was 2.9196 (based on a log Kow of 4.51). Based on the molecular connectivity index, the Koc was 74050 L/kg and the log Koc was 4.8695.

For the reaction product of azelaic acid, amines C16 alkyl and lithium hydroxide, the Koc was 238.5 L/kg and the log Koc was 2.3775 (based on a log Kow of 4.51). Based on the molecular connectivity index, the Koc was 22300 L/kg and the log Koc was 4.3482.

Key value for chemical safety assessment

Additional information

The adsorption coefficient for the test item has been calculated by QSAR (KOCWIN v2.0) and is considered reliable for this endpoint. The substance is an UVCB and consists predominantly of lithium azelate (C9H15O4Li), and the reaction product of azelaic acid, amines C18 alkyl and lithium hydroxide (C27H52NO3Li), with a minor amount of the reaction product of azelaic acid, amines C16 alkyl and lithium hydroxide (C25H48NO3Li).

The QSAR predictions were performed forthe reaction product of azelaic acid, amines C18 alkyl and lithium hydroxide (C27H52NO3Li), and for the reaction product of azelaic acid, amines C16 alkyl and lithium hydroxide (C25H48NO3Li). Lithium azelate is a readily biodegradable , therefore adsorption/ desorption is not expected to be scientifically relevant.