Registration Dossier
Registration Dossier
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EC number: 945-898-3 | CAS number: 97675-63-3
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Remarks:
- adsorption
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2018-02-02 to 2018-02-02
- 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:
- QSAR prediction.
- Qualifier:
- according to guideline
- Guideline:
- other: Reach guidance on QSAR - R.6
- Deviations:
- no
- Principles of method if other than guideline:
- Koc was calculated from Log Kow according to TGD 2003.
- GLP compliance:
- no
- Remarks:
- Calculated results
- Type of method:
- other: QSAR
- Media:
- soil
- Specific details on test material used for the study:
- Not applicable.
- Radiolabelling:
- no
- Test temperature:
- Not applicable.
- Details on study design: HPLC method:
- Not applicable.
- Analytical monitoring:
- not required
- Details on sampling:
- Not applicable.
- Details on matrix:
- Not applicable.
- Details on test conditions:
- Not applicable.
- Computational methods:
- Koc was calculated from Log Kow according to equations defined by Sabljic and Güsten (1995) for non hydrophobic substances as reported in the
TGD, 2003: logKoc = 0.52 logKow + 1.02 - Type:
- Koc
- Value:
- 235.505 L/kg
- 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.
- Transformation products:
- not measured
- Details on results (Batch equilibrium method):
- Not applicable.
- Statistics:
- Not applicable.
- Validity criteria fulfilled:
- yes
- Conclusions:
- The Koc of elemicin predicted from log Kow following equations of Sabljic and Güsten (1995) for non hydrophobic substances is 235.505 L/kg.
- Executive summary:
Koc has been predicted by calculations using equations of Sabljic and Güsten (1995) for non hydrophobic substances.
The Koc of elemicin predicted from log Kow is 235.505 L/kg.
- Endpoint:
- adsorption / desorption: screening
- Remarks:
- adsorption
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2018-02-02 to 2018-02-02
- 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:
- QSAR prediction. See QMRF and QPRF in "attached background material" section.
- Qualifier:
- according to guideline
- Guideline:
- other:
- Version / remarks:
- Reach guidance on QSAR - R.6
- Principles of method if other than guideline:
- Koc was calculated from Log Kow.
- GLP compliance:
- no
- Remarks:
- Calculated results.
- Type of method:
- other: QSAR
- Media:
- soil
- Specific details on test material used for the study:
- SMILES: c(c(OC)c(OC)c1OC)c(c1)CC=C
- Radiolabelling:
- no
- Test temperature:
- Not applicable.
- Details on study design: HPLC method:
- Not applicable.
- Analytical monitoring:
- not required
- Details on sampling:
- Not applicable.
- Details on matrix:
- Not applicable.
- Details on test conditions:
- Not applicable.
- Computational methods:
- Koc has been calculated with a Log Kow of 2.60 as input
- Type:
- Koc
- Value:
- 298.6 L/kg
- 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.
- Transformation products:
- not measured
- Details on results (Batch equilibrium method):
- Not applicable.
- Statistics:
- Not applicable.
- Validity criteria fulfilled:
- yes
- Conclusions:
- The Koc of elemicin predicted from log Kow of 2.60 using KOCWIN v2.00 from EPISUITE 4.1 software is 298.6 L/kg.
- Executive summary:
Koc has been predicted by KOCWIN v2.00 from EPISUITE 4.1 software.
The Koc of elemicin predicted from a log Kow of 2.60 is 298.6 L/kg.
- Endpoint:
- adsorption / desorption: screening
- Remarks:
- adsorption
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2018-02-02 to 2018-02-02
- 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
- Remarks:
- Use of valid QSAR
- Justification for type of information:
- QSAR prediction. See QMRF and QPRf in the "attached backgound material" section.
- Qualifier:
- according to guideline
- Guideline:
- other: Reach guidance on QSAR - R.6
- Deviations:
- no
- Principles of method if other than guideline:
- Calculations by Molecular Connectivity Index (MCI)
- GLP compliance:
- no
- Remarks:
- Calculated results
- Type of method:
- other: QSAR
- Media:
- soil
- Specific details on test material used for the study:
- SMILES: c(c(OC)c(OC)c1OC)c(c1)CC=C
- Radiolabelling:
- no
- Test temperature:
- Not applicable.
- Details on study design: HPLC method:
- Not applicable.
- Analytical monitoring:
- not required
- Details on sampling:
- Not applicable.
- Details on matrix:
- Not applicable.
- Details on test conditions:
- Not applicable.
- Computational methods:
- Calculations by Molecular Connectivity Index (MCI) using the CAS number as input
- Type:
- Koc
- Value:
- 1 064 L/kg
- 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.
- Transformation products:
- not measured
- Details on results (Batch equilibrium method):
- Not applicable.
- Statistics:
- Not applicable.
- Validity criteria fulfilled:
- yes
- Conclusions:
- The predicted Koc for elemicin using the Molecular Connectivity Index method from KOCWIN v2.00 is 1064 L/kg.
- Executive summary:
Koc has been predicted by KOCWIN v2.00 from EPISUITE 4.1 software.
The Molecular Connectivity Index method predicted a Koc of elemicin of 1064 L/kg.
Referenceopen allclose all
None.
None.
None.
Description of key information
Elimicin exhibits a Koc of 421.38 L/kg, estimated by the use of QSAR Methods corresponding to a log Koc of 2.62.
Key value for chemical safety assessment
- Koc at 20 °C:
- 421.38
Additional information
There are no experimental value for adsorption/desorption of elimicin. Estimated values have been generated by QSAR Methods. The calculation methods and Koc values are reported here below:
Estimation of Log Koc by TGD (2003) Equation for non hydrophobic: Log Koc = 2.37, Koc = 235.505 L/kg
MCl Method from KOCWIN v2.00:Log Koc = 3.03, Koc = 1064 L/kg
Log Kow Method from KOCWIN v2.00 (Input log Kow = 2.6): Log Koc =2.48, Koc = 298.6 L/kg
ECHA Guidance (chapter R.7.a,paragraph R.7.1.15) recommends calculating the Koc endpoint value as the geometric mean of results obtained by means of QSARs. Therefore, a key value for chemical safety assessment is calculated by the geometric mean of the values cited above:
Geometric mean of Koc= 421.38 L/kg
This gives a Log Koc= 2.62
This geometric mean value is considered as the endpoint defining the substance for adsorption and is used as input parameter for Environmental Risk Assessment.
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