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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:
1. SOFTWARE: KOCWIN v2.00 (2010)

2. MODEL (incl. version number): EPI Suite Version 4.11 (2012)

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

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Lithium naphthenate is a UVCB consisting of a large number of different constituents. Adsorption coefficient values have been predicted for representative structures within the UVCB.
Principles of method if other than guideline:
- Software tool(s) used including version: KOCWIN v2.00
- Model(s) used: EPISuite V4.11 (2012)
GLP compliance:
not specified
Type of method:
other: QSAR
Media:
other: organic carbon
Specific details on test material used for the study:
Lithium naphthenate consists of 70-95% lithium salts of naphthenic acids, C8-C20 and 0-3 rings, and 5-30% petroleum fraction, C12-C22, which remains unreacted from the naphthenic acid raw material. Lithium naphthenate is a UVCB containing a large number of constituents, each of which could potentially have properties varying from other constituents in the salt. Therefore, QSAR predictions have been provided for representative structures which bracket the range of potential constituents present in lithium naphthenate with regard to the molecular weight and number of cyclic groups. For further details, see QPRF.

- Representative constituent: Acidic fraction, lithium salt of C8, 0 rings
- SMILES: CCCCCCCC(=O)O([Li])

- Representative constituent: Acidic fraction, lithium salt of C8, 1 rings
- SMILES: [Li]OC(=O)CC1CCCCC1

- Representative constituent: Acidic fraction, lithium salt of C8, 2 rings
- SMILES: [Li]OC(=O)C1CC2C(CCCC2)CC1

- Representative constituent: Acidic fraction, lithium salt of C15, 3 rings
- SMILES: [Li]OC(=O)C1CC2C(CC3C(CCCC3)C2)CC1

- Representative constituent: Acidic fraction, lithium salt of C20, 0 rings
- SMILES: CCCCCCCCCCCCCCCCCCCC(=O)O([Li])

- Representative constituent: Acidic fraction, lithium salt of C20, 1 rings
- SMILES: [Li]OC(=O)CCCCCCCCCCCCCC1CCCCC1

- Representative constituent: Acidic fraction, lithium salt of C20, 2 rings
- SMILES: [Li]OC(=O)CCCCCCCCCC1CC2C(CCCC2)CC1

- Representative constituent: Acidic fraction, lithium salt of C20, 3 rings
- SMILES: [Li]OC(=O)CCCCCC1CC2C(CC3C(CCCC3)C2)CC1

- Representative constituent: Petroleum fraction, C12
- SMILES: CCCCCCCCCCCC

- Representative constituent: Petroleum fraction, C22
- SMILES: CCCCCCCCCCCCCCCCCCCCCC
Radiolabelling:
not specified
Analytical monitoring:
not specified
Sample No.:
#1
Type:
Koc
Value:
0.53 L/kg
pH:
7
Temp.:
20 °C
Remarks on result:
other: Representative constituent: Acidic fraction, lithium salt of C8, 0 rings
Sample No.:
#2
Type:
Koc
Value:
0.421 L/kg
pH:
7
Temp.:
20 °C
Remarks on result:
other: Representative constituent: Acidic fraction, lithium salt of C8, 1 rings
Sample No.:
#3
Type:
Koc
Value:
0.828 L/kg
pH:
7
Temp.:
20 °C
Remarks on result:
other: Representative constituent: Acidic fraction, lithium salt of C8, 2 rings
Sample No.:
#4
Type:
Koc
Value:
3.034 L/kg
pH:
7
Temp.:
20 °C
Remarks on result:
other: Representative constituent: Acidic fraction, lithium salt of C15, 3 rings
Sample No.:
#5
Type:
Koc
Value:
972.2 L/kg
pH:
7
Temp.:
20 °C
Remarks on result:
other: Representative constituent: Acidic fraction, lithium salt of C20, 0 rings
Sample No.:
#6
Type:
Koc
Value:
763.2 L/kg
pH:
7
Temp.:
20 °C
Remarks on result:
other: Representative constituent: Acidic fraction, lithium salt of C20, 1 rings
Sample No.:
#7
Type:
Koc
Value:
230.5 L/kg
pH:
7
Temp.:
20 °C
Remarks on result:
other: Representative constituent: Acidic fraction, lithium salt of C20, 2 rings
Sample No.:
#8
Type:
Koc
Value:
68.74 L/kg
pH:
7
Temp.:
20 °C
Remarks on result:
other: Representative constituent: Acidic fraction, lithium salt of C20, 3 rings
Sample No.:
#9
Type:
Koc
Value:
196 700 L/kg
pH:
7
Temp.:
20 °C
Remarks on result:
other: Representative constituent: Petroleum fraction, C12
Sample No.:
#10
Type:
Koc
Value:
4 750 000 000 L/kg
pH:
7
Temp.:
20 °C
Remarks on result:
other: Representative constituent: Petroleum fraction, C22
Sample No.:
#1
Type:
log Koc
Value:
-0.276 dimensionless
pH:
7
Temp.:
20 °C
Remarks on result:
other: Representative constituent: Acidic fraction, lithium salt of C8, 0 rings
Sample No.:
#2
Type:
log Koc
Value:
-0.375 dimensionless
pH:
7
Temp.:
20 °C
Remarks on result:
other: Representative constituent: Acidic fraction, lithium salt of C8, 1 rings
Sample No.:
#3
Type:
log Koc
Value:
-0.082 dimensionless
pH:
7
Temp.:
20 °C
Remarks on result:
other: Representative constituent: Acidic fraction, lithium salt of C8, 2 rings
Sample No.:
#4
Type:
log Koc
Value:
0.482 dimensionless
pH:
7
Temp.:
20 °C
Remarks on result:
other: Representative constituent: Acidic fraction, lithium salt of C15, 3 rings
Sample No.:
#5
Type:
log Koc
Value:
2.988 dimensionless
pH:
7
Temp.:
20 °C
Remarks on result:
other: Representative constituent: Acidic fraction, lithium salt of C20, 0 rings
Sample No.:
#6
Type:
log Koc
Value:
2.883 dimensionless
pH:
7
Temp.:
20 °C
Remarks on result:
other: Representative constituent: Acidic fraction, lithium salt of C20, 1 rings
Sample No.:
#7
Type:
log Koc
Value:
2.363 dimensionless
pH:
7
Temp.:
20 °C
Remarks on result:
other: Representative constituent: Acidic fraction, lithium salt of C20, 2 rings
Sample No.:
#8
Type:
log Koc
Value:
1.837 dimensionless
pH:
7
Temp.:
20 °C
Remarks on result:
other: Representative constituent: Acidic fraction, lithium salt of C20, 3 rings
Sample No.:
#9
Type:
log Koc
Value:
5.294 dimensionless
pH:
7
Temp.:
20 °C
Remarks on result:
other: Representative constituent: Petroleum fraction, C12
Sample No.:
#10
Type:
log Koc
Value:
9.677 dimensionless
pH:
7
Temp.:
20 °C
Remarks on result:
other: Representative constituent: Petroleum fraction, C22

Standard conditions assumed

The adsorption coefficients of the representative constituents of lithium naphthenate are estimated by QSAR to be in the range of 0.42 to 4.75 E+09 (log Koc -0.08 to 9.68).

Validity criteria fulfilled:
not applicable
Conclusions:
The adsorption coefficients of the representative constituents of lithium naphthenate are estimated by QSAR to be in the range of 0.42 to 4.75 E+09 (log Koc -0.08 to 9.68).
Executive summary:

The adsorption coefficients of the representative structures of lithium naphthenate were estimated using a QSAR model (KOCWIN v2.00 in EPISuite v4.11, US EPA 2010).

Description of key information

The adsorption coefficients of the representative constituents of lithium naphthenate are estimated by QSAR to be in the range of 0.42 to 4.75 E+09 (log Koc -0.08 to 9.68).

Key value for chemical safety assessment

Additional information

The adsorption coefficients of the representative structures of lithium naphthenate were estimated using a QSAR model (KOCWIN v2.00 in EPISuite v4.11, US EPA 2010).