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Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption, other
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2017
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
Data estimated by KOCWIN v2.00 followed by calculation to determine weighted mean. KOCWIN v2.00 uses a valid estimation method; test substance was found to fall in the applicability domain of this method and results are adequate for the purpose of classification and labelling and/or risk assessment

See attached EPI Suite output below.
Guideline:
other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
Principles of method if other than guideline:
Initially, using the MCI (Molecular Connectivity Index) approach of KOCWIN v2.00 program of EPIWEB v 4.1, the values of the Koc were calculated for the individual components of substance. The value of the Koc for substance was finally calculated on a weighted-average basis using the mole fractions of all the individual components.
GLP compliance:
no
Type of method:
other: QSAR
Test temperature:
Not applicable
Details on study design: HPLC method:
Not applicable
Details on sampling:
Not applicable
Details on matrix:
Not applicable
Details on test conditions:
Not applicable
Computational methods:
Initially, using the MCI (Molecular Connectivity Index) approach of KOCWIN v2.00 program of EPIWEB v 4.1, the values of the Koc were calculated for the individual components of substance. The value of the Koc for substance was finally calculated on a weighted-average basis using the mole fractions of all the individual components.
Key result
Type:
Koc
Value:
19 460 000 L/kg
Remarks on result:
other: MCI method
Remarks:
1.946 E+007 L/Kg
Key result
Type:
log Koc
Value:
7.289 dimensionless
Remarks on result:
other: MCI method
Key result
Type:
Koc
Value:
50 620 L/kg
Remarks on result:
other: Kow method
Remarks:
5.062 E+004 L/Kg
Key result
Type:
log Koc
Value:
4.704 dimensionless
Remarks on result:
other: Kow method
Details on results (HPLC method):
Not applicable
Adsorption and desorption constants:
Not applicable
Recovery of test material:
Not applicable
Concentration of test substance at end of adsorption equilibration period:
Not applicable
Concentration of test substance at end of desorption equilibration period:
Not applicable
Details on results (Batch equilibrium method):
Not applicable
Statistics:
Not applicable
Validity criteria fulfilled:
yes
Conclusions:
The estimated Koc for ‘Quaternary ammonium compounds, di-C12-18-alkyldimethyl, nitrites’ using the MCI method of KOCWIN v2.00 program (EPIWEB v 4.1) was found to be 1.946E+007 L/Kg.

The estimated Koc for ‘Quaternary ammonium compounds, di-C12-18-alkyldimethyl, nitrites’ using the Kow method of KOCWIN v2.00 program (EPIWEB v 4.1) was found to be 5.062E+004 L/Kg.
Executive summary:

By using the MCI (Molecular Connectivity Index) approach and the Kow approach of KOCWIN v2.00 program (EPIWEB v 4.1), the value of the Koc was investigated for quaternary ammonium compounds, di-C12-18-alkyldimethyl, nitrites.

This study is assigned a reliability score of 2 in accordance with the criteria for assessing data quality set forth by Klimisch et al (1997).

The estimated Koc for ‘Quaternary ammonium compounds, di-C12-18-alkyldimethyl, nitrites’ using the MCI method of KOCWIN v2.00 program (EPIWEB v 4.1) was found to be 1.946E+007 L/Kg.

The estimated Koc for ‘Quaternary ammonium compounds, di-C12-18-alkyldimethyl, nitrites’ using the Kow method of KOCWIN v2.00 program (EPIWEB v 4.1) was found to be 5.062E+004 L/Kg.

Description of key information

By using the MCI (Molecular Connectivity Index) approach and the Kow approach of KOCWIN v2.00 program (EPIWEB v 4.1), the value of the Koc was investigated for quaternary ammonium compounds, di-C12-18-alkyldimethyl, nitrites.

This study is assigned a reliability score of 2 in accordance with the criteria for assessing data quality set forth by Klimisch et al (1997).

The estimated Koc for ‘Quaternary ammonium compounds, di-C12-18-alkyldimethyl, nitrites’ using the MCI method of KOCWIN v2.00 program (EPIWEB v 4.1) was found to be 1.946E+007 L/Kg.

The estimated Koc for ‘Quaternary ammonium compounds, di-C12-18-alkyldimethyl, nitrites’ using the Kow method of KOCWIN v2.00 program (EPIWEB v 4.1) was found to be 5.062E+004 L/Kg.

However, the maximum value for Koc acceptable to EUSES is 1000000. Therefore, this value is used for the assessment.

Key value for chemical safety assessment

Koc at 20 °C:
1 000 000

Additional information

[LogKoc: 7.289]

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