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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:
reference to same study
Reason / purpose:
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

Information for MCI and Kow approaches (KocWIN 2.0) are given through attached QMRF and QPRF documents.

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:
reference to same study
Reason / purpose:
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

Information for MCI and Kow approaches (KocWIN 2.0) are given through attached QMRF and QPRF documents.

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:
reference to same study
Reason / purpose:
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

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

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.

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]