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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.

None.

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.

None.

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.

None.

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.

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.