Registration Dossier
Registration Dossier
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EC number: 260-486-7 | CAS number: 56973-85-4
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:
- 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
CC1(CCC=C(C1)C(=O)CCC=C)C
log Kow = 4.1 (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
- 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:
- 2 446 L/kg
- Remarks on result:
- other: Kow approach, KOCWIN v2.00 (LogKow = 4.1)
- Key result
- Type:
- log Koc
- Value:
- 3.389 dimensionless
- Remarks on result:
- other: Kow approach, KOCWIN v2.00 (LogKow = 4.1)
- 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 is 2446 L/kg. The substance is considered slightly 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 2446 L/kg. Therefore, the substance is considered as slightly 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
CC1(CCC=C(C1)C(=O)CCC=C)C
log Kow = 4.1 (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
- 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:
- 767.5 L/kg
- Remarks on result:
- other: MCI approach, KOCWIN v2.00
- Key result
- Type:
- log Koc
- Value:
- 2.885 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
- Validity criteria fulfilled:
- yes
- Conclusions:
- Koc value of the substance is 767.5 L/kg. The substance is considered to have low mobility 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 767.5 L/kg. Therefore, the substance is considered as having low mobility 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
CC1(CCC=C(C1)C(=O)CCC=C)C
log Kow = 4.1 (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:
- 1 419 L/kg
- Remarks on result:
- other: TGD, 2003, part III, table 4, Non hydrophobics
- Key result
- Type:
- log Koc
- Value:
- 3.152 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 1419 L/kg. The substance is considered to have low mobility 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 = 3.152, Koc (L/kg) = 1419.
Therefore, the substance is considered as having low mobility in soils according to P.J. McCall et al., 1980.
Referenceopen allclose all
No additional information
No additional information
Description of key information
Weight of Evidence approach, geometric mean of QSAR results:
Koc = 1386 L/Kg
log Koc = 3.142
Low mobility in soils (according to P.J. McCall et al., 1981).
Key value for chemical safety assessment
- Koc at 20 °C:
- 1 386
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 767.5 L/kg (log Koc = 2.8851) and 2446 L/kg (log Koc = 3.3885), calculated from the MCI and log Kow methodologies respectively, using an experimental log Kow value at 4.1. 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 1419 L/kg (log Koc = 3.152), with an experimental log Kow at 4.1.
In conclusion, the Koc of the registered substance is estimated to be 1386 L/kg, corresponding to a log Koc at 3.142 (geometric mean of QSAR results). The result indicates that the substance has low mobility 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: 3.142]
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
