Registration Dossier
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EC number: 915-650-9 | CAS number: -
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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 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:
- Two QSAR models from EPI Suite were used for Koc determination. Model KOCWIN-MCI is based on Molecular Connectivity Index (MCI), model KOCWIN-Kow is based on Log Kow.
- GLP compliance:
- no
- Remarks:
- Estimated results by QSAR
- Type of method:
- other: QSAR
- Specific details on test material used for the study:
- SMILES :O=CC(CCC(=C1)CCC=C(C)C)C1
- Radiolabelling:
- no
- Computational methods:
- Calculations by Molecular Connectivity Index (MCI) using the SMILES code.
Calculation by Kow method has been performed with a Log Kow of 4.7 as input. - Type:
- Koc
- Value:
- 314.8 L/kg
- Remarks on result:
- other: MCI method
- Type:
- Koc
- Value:
- 1 975 L/kg
- Remarks on result:
- other: Kow method
- Transformation products:
- no
- Validity criteria fulfilled:
- yes
- Conclusions:
- The Koc of the compound predicted from log Kow of 4.7 using KOCWIN v2.00 from EPISUITE 4.1 software is 1975 L/kg.
The Koc of the compound predicted from MCI using KOCWIN v2.00 from EPISUITE 4.1 software is 314.8 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 314.8 L/kg.
The Koc of the compound predicted from a log Kow of 4.7 is 1975 L/kg.
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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 QPRF in "attached background material" section.
- 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
- Radiolabelling:
- no
- 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 - Value:
- 2 911 L/kg
- Remarks on result:
- other: QSAR estimation
- Transformation products:
- no
- Validity criteria fulfilled:
- yes
- Conclusions:
- The Koc of the compound predicted from log Kow following equations of Sabljic and Güsten (1995) for non hydrophobic substances is 2911 L/kg.
- Executive summary:
Koc has been predicted by calculations using equations of Sabljic and Güsten (1995) for non hydrophobic substances.
The Koc of the compound predicted from log Kow is 2911 L/kg.
Referenceopen allclose all
None.
None.
Description of key information
The compound exhibits a Koc of 1218.62 L/kg, estimated by the use of QSAR Methods corresponding to a log Koc of 3.09.
Key value for chemical safety assessment
- Koc at 20 °C:
- 1 218.62
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 = 3.46, Koc = 2911 L/kg
MCl Method from KOCWIN v2.00: Log Koc =2.50 , Koc = 314.8 L/kg
Log Kow Method from KOCWIN v2.00 (Input log Kow = 4.7): Log Koc =3.30, Koc = 1975 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= 1218.62 L/kg
This gives a Log Koc= 3.09
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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