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EC number: 275-532-1 | CAS number: 71487-01-9
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- 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.
Reference
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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