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Adsorption / desorption

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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:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Remarks:
The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, is well documented with regard to validation parameters according to OECD principles. Moreover, the substance is fully characterised towards the applicability domain.
Justification for type of information:
1. SOFTWARE
EPI SuiteTM (v4.1)

2. MODEL (incl. version number)
KOCWIN v2.00

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
C1C=C(C)C(C)(C)C1C=CC(C)(C)C(O)C
log Kow = 4.99 (experimental result)

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[See attached QMRF]

5. APPLICABILITY DOMAIN
[See attached QPRF]
The substance is within the domain of the KOCWIN model based on its molecular weight and fragment presents.
Qualifier:
according to
Guideline:
other: Reach Guidance on QSAR - R.6
Deviations:
no
Principles of method if other than guideline:
Koc estimate from log Kow.
See attached QMRF and QPRF.
GLP compliance:
no
Type of method:
other: QSAR
Specific details on test material used for the study:
No additional information
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
Key result
Type:
Koc
Value:
1 878 L/kg
Remarks on result:
other: Kow approach, KOCWIN v2.00 (LogKow = 4.99)
Type:
log Koc
Value:
3.274 dimensionless
Remarks on result:
other: Kow approach, KOCWIN v2.00 (LogKow = 4.99)
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

No additional information

Validity criteria fulfilled:
yes
Conclusions:
Koc value of the substance is 1878 L/kg. The substance is considered low mobile in soils.
Executive summary:

Adsorption coefficient (Koc) of the substance has been predicted by KOCWIN v2.00 from EPISUITE 4.0 software.

The Kow approach predicted a Koc of the test substance at 1878 L/kg. Therefore, the substance is considered as low mobile in soils according to P.J. McCall et al., 1980.

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:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Remarks:
The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, is well documented with regard to validation parameters according to OECD principles. Moreover, the substance is fully characterised towards the applicability domain.
Justification for type of information:
1. SOFTWARE
EPI SuiteTM (v4.1)

2. MODEL (incl. version number)
KOCWIN v2.00

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
C1C=C(C)C(C)(C)C1C=CC(C)(C)C(O)C
log Kow = 4.99 (experimental result)

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[See attached QMRF]

5. APPLICABILITY DOMAIN
[See attached QPRF]
The substance is within the domain of the KOCWIN model based on its molecular weight and fragment presents.
Qualifier:
according to
Guideline:
other: Reach Guidance on QSAR - R.6
Deviations:
no
Principles of method if other than guideline:
Calculation by Molecular Connectivity Index (MCI).
See attached QMRF and QPRF.
GLP compliance:
no
Type of method:
other: QSAR
Specific details on test material used for the study:
No additional information
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
Key result
Type:
Koc
Value:
1 054 L/kg
Remarks on result:
other: MCI approach, KOCWIN v2.00
Key result
Type:
log Koc
Value:
3.023 dimensionless
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

No additional information

Validity criteria fulfilled:
yes
Conclusions:
Koc value of the substance is 1054 L/kg. The substance is considered low mobile in soils.
Executive summary:

Adsorption coefficient (Koc) of the substance has been predicted by KOCWIN v2.00 from EPISUITE 4.0 software.

The Molecular Connectivity Index method predicted a Koc of the test substance at 1054 L/kg. Therefore, the substance is considered as low mobile in soils according to P.J. McCall et al., 1980.

Endpoint:
adsorption / desorption, other
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 valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
Remarks:
Koc value is determined using calculation from the Technical Guidance Document in a weight a evidence approach.
Justification for type of information:
1. SOFTWARE
Not applicable. Calculation method from the Technical Guidance Document (2003), reported as a usable valid model by ECHA, which fulfilled all OECD principles

2. MODEL (incl. version number)
Not applicable. Calculation method from the Technical Guidance Document (2003), reported as a usable valid model by ECHA, which fulfilled all OECD principles

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
C1C=C(C)C(C)(C)C1C=CC(C)(C)C(O)C
log Kow = 4.99 (experimental result)

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Adsorption coefficient (Koc).
- 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 nonhydrophobics. The corresponding equation is log Koc = 0.52*log Kow + 1.02
- 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 nonhydrophobics.
- Appropriate measures of goodness-of-fit and robustness and predictivity: For nonhydrophobics: n (number of data) = 390; R² (correlation coefficient) = 0.63; s.e. (standard error of estimate) = 0.56.
- Mechanistic interpretation:No data

5. APPLICABILITY DOMAIN
See above.
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:
No additional information
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:
None
Key result
Type:
Koc
Value:
4 119 L/kg
Remarks on result:
other: TGD, 2003, part III, table 4, Non hydrophobics
Key result
Type:
log Koc
Value:
3.615 dimensionless
Remarks on result:
other: TGD, 2003, part III, table 4, Non hydrophobics
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 the substance was predicted to be 4119 L/kg. The substance is considered slightly mobile in soils.
Executive summary:

Koc value of the substance has been assessed by using the TGD Part III table 4, non hydrophobics. The result is shown below:

- TGD non hydrophobics approach, log Koc = 3.6148, Koc (L/kg) = 4119.

Therefore, the substance is considered as slightly mobile in soils according to P.J. McCall et al., 1980.

Description of key information

Weight of Evidence approach, geometric mean of QSAR results:

Koc =  2013 L/Kg

log Koc = 3.30

Slightly mobile in soils (according to P.J. McCall et al., 1981).

Key value for chemical safety assessment

Koc at 20 °C:
2 013

Additional information

Three QSARs resuts are available, in a weight of evidence approach, to determine the adsorption coefficient of the registered substance.

The three QSAR are recommended by the ECHA guidance document on information requirements. The first and second models are KOCWIN v2.00, available from the US EPA (MCI and log Kow methodologies). The adsorption coefficient (Koc) was estimated to be 1054 L/kg (log Koc = 3.0229) and 1878 L/kg (log Koc = 3.2738), calculated from the MCI and log Kow methodologies respectively, using an experimental log Kow value at 4.99. The third data is the calculation method of the TGD (2003). Based on the chemical class of non-hydrophobics, the estimated adsorption coefficient of the substance is 4119 L/kg (log Koc = 3.6148), with an experimental log Kow at 4.99.

In conclusion, the Koc of the registered substance is estimated to be 2013 L/kg, corresponding to a log Koc at 3.30 (geometric mean of QSAR results). The result indicates that the substance is slightly mobile in soils (according to P.J. McCall et al., 19811).

1McCall P.J., Laskowski D.A., Swann R.L., and Dishburger H.J., (1981), “Measurement of sorption coefficients of organic chemicals and their use, in environmental fate analysis”, in Test Protocols for Environmental Fate and Movement of Toxicants. Proceedings of AOAC Symposium, AOAC,

Washington DC.

Mobility classification scheme:

Range of Koc

Mobility class

0 - 50

Very high

50 - 150

High

150 - 500

Medium

500 - 2000

Low

2000 - 5000

Slightly

> 5000

Immobile

[LogKoc: 3.3]