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EC number: 205-459-2 | CAS number: 141-12-8
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption
- Remarks:
- adsorption
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- Not applicable
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Remarks:
- 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. Koc value calculated by using a QSAR Method.
- Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- Calculations based on structure activity.
See QMRF and QPRF in "Attached background material" and in "Attached full study report" sections respectively. - GLP compliance:
- no
- Type of method:
- other: QSAR
- 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
- Details on sampling:
- not applicable
- Details on matrix:
- not applicable
- Details on test conditions:
- not applicable
- Computational methods:
- KOCWIN v2.00, using Log Kow (input: Log Kow = 3.98)
- Type:
- log Koc
- Value:
- 3.06 dimensionless
- Remarks on result:
- other: Kow approach, KOCWIN v2.00 (logKow = 3.98)
- Key result
- Type:
- Koc
- Remarks:
- (L/kg)
- Value:
- 1 151 L/kg
- Remarks on result:
- other: Kow approach, KOCWIN v2.00 (logKow = 3.98)
- Details on results (HPLC method):
- no data
- 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:
- Koc value of CAS 141-12-8 is 1151 L/kg.
- Executive summary:
Koc value of CAS 141-12-8 has been assessed by using the KOCWIN v2.00 software. The results are as following:
- Kow approach --> log Koc = 3.06, Koc (L/kg) = 1151
- Endpoint:
- adsorption / desorption
- Remarks:
- adsorption
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- Not applicable
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Remarks:
- 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. Koc value calculated by using a QSAR Method.
- Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- Calculations based on structure activity.
See QMRF and QPRF in "Attached background material" and in "Attached full study report" sections respectively. - GLP compliance:
- no
- Type of method:
- other: QSAR
- 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
- Details on sampling:
- not applicable
- Details on matrix:
- not applicable
- Details on test conditions:
- not applicable
- Computational methods:
- KOCWIN v2.00, Molecular Connectivity Index
- Type:
- log Koc
- Value:
- 2.7 dimensionless
- Remarks on result:
- other: MCI approach, KOCWIN v2.00
- Key result
- Type:
- Koc
- Remarks:
- (L/kg)
- Value:
- 503 L/kg
- Remarks on result:
- other: MCI approach, KOCWIN v2.00
- Details on results (HPLC method):
- no data
- 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:
- Koc value of CAS 141-12-8 is 503 L/kg.
- Executive summary:
Koc value of CAS 141-12-8 has been assessed by using the KOCWIN v2.00 software. The results are as following:
- MCI approach; log Koc = 2.70 , Koc (L/kg) = 503
- Endpoint:
- adsorption / desorption
- Remarks:
- adsorption
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- Not applicable
- Reliability:
- 4 (not assignable)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification
- Remarks:
- Koc value calculated by using a QSAR Method without QMRF developped.
- Justification for type of information:
- QSAR prediction
- Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- Calculations based on structure activity.
- GLP compliance:
- no
- Type of method:
- other: QSAR
- 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
- Details on sampling:
- not applicable
- Details on matrix:
- not applicable
- Details on test conditions:
- not applicable
- Computational methods:
- TGD, Part III, Log Kow = 3.98 (input value)
- Type:
- log Koc
- Value:
- 3.09 dimensionless
- Remarks on result:
- other: TGD, 2003, part III, table 4, non-hydrophobics
- Key result
- Type:
- Koc
- Remarks:
- (L/kg)
- Value:
- 1 229 L/kg
- Remarks on result:
- other: TGD, part III, table 4, non hydrophobic
- Details on results (HPLC method):
- no data
- 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:
- Koc value of CAS 141-12-8 is 1229 L/kg.
- Executive summary:
Koc value of CAS 141-12-8 has been assessed by the use of TGD Part III table 4. The results are shown below:
- TGD non hydrophobic approach, log Koc = 3.09, Koc (L/kg) = 1229.
Referenceopen allclose all
Information for MCI and Kow approaches (KocWIN 2.0) are given through attached QMRF and QPRF documents.
Information for MCI and Kow approaches (KocWIN 2.0) are given through attached QMRF and QPRF documents.
The derivation of Koc from Kow values as described in the TGD (2003) is reported as a usable valid model by ECHA, which fulfilled all OECD principles:
1.A defined endpoint:
Adsorption coefficient (Koc).
2. An unambiguous algorithm:
19 models have been developed for different chemical classes (see table 4 of the TGD part III).The chemical class “predominantly hydrophobics” is defined as compounds containing only carbon, hydrogen and halogen (F, Cl, Br, I) atoms, “nonhydrophobic chemicals” being all chemicals that cannot be classified as predominantly hydrophobics. Fourteen class-specific QSAR models were produced for all nonhydrophobic classes of chemicals, in order to give more appropriate equations. The test substance is considered non hydrophobics. The corresponding equation is log Koc = 0.52*log Kow + 1.02
3.A defined domain of applicability:
The applicability domain of the sorption models developed by Sabljic and Güsten (1995) depends on the considered chemical class, and is based on logKow range (see table 5 of the TGD part III). The substance is within the validity domain of non hydrophobics.
4.Appropriate measures of goodness-of-fit, robustness and predictivity:
For non hydrophobics: n (number of data) = 390; R² (correlation coefficient) = 0.63; s.e. (standard error of estimate) = 0.56.
5.A mechanistic interpretation, if possible:
No data
Description of key information
NERYL ACETATE exhibits a Koc of 893 L/kg, estimated by the use of three QSAR Methods.
Key value for chemical safety assessment
- Koc at 20 °C:
- 893
Additional information
There are no experimental value for adsorption/desorption. 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 substances: log Koc = 3.09, Koc = 1229 L/kg.
MCl Method from KOCWIN v2.00: log Koc = 2.70, Koc = 503 L/kg.
Log Kow Method from KOCWIN v2.00 (Input log Kow = 2.76): log Koc = 3.06, Koc = 1151 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 = 893 L/kg.
This gives a log Koc = 2.95.
This geometric mean value is considered as the endpoint defining the substance for adsorption and is used as input parameter for Environmental Risk Assessment.
[LogKoc: 2.95]
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