Registration Dossier
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EC number: 203-845-5 | CAS number: 111-20-6
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption, other
- Remarks:
- adsorption
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 1 (reliable without restriction)
- 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:
- 1. SOFTWARE
EPI Suite v4.11
2. MODEL (incl. version number)
KOCWIN v2.00
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See section 'Test Material'.
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF.
5. APPLICABILITY DOMAIN
See attached QPRF.
6. ADEQUACY OF THE RESULT
- The model is scientifically valid (see attached QMRF).
- See attached QPRF for reliability assessment.
- The model estimates the potential of adsorption to the soil phase of a substance. Screening information on the adsoprtion is required for substances manufactured or imported in quantities of 10 t/y or more. Depending on the results, further information may be required for substances manufactured or imported in quantities of 100 t/y or more. Column 2 of REACH Annex VIII provides exemptions for conducting the study. It does not need to be conducted if the substance has a low octanol water partition coefficient, or the the substance and its relevant degradation products decompose rapidly. According to column 2 of REACH Annex IX, testing is not required if the substance has a low octanol water partition coefficient, or the the substance and its relevant degradation products decompose rapidly. - Principles of method if other than guideline:
- Estimation of adsoption to soil (Koc) using EPI Suite v4.11, KOCWIN v2.00 based on two QSAR models.
- GLP compliance:
- no
- Type of method:
- other: calculation using EPI Suite v4.11, KOCWIN v2.00
- Media:
- soil
- Type:
- Koc
- Value:
- 268.5 L/kg
- Remarks on result:
- other: Koc estimate from MCI
- Type:
- log Koc
- Value:
- 2.429 dimensionless
- Remarks on result:
- other: Koc estimate from MCI
- Type:
- Koc
- Value:
- 23.29 L/kg
- Remarks on result:
- other: Koc estimate from logKow
- Type:
- log Koc
- Value:
- 1.367 dimensionless
- Remarks on result:
- other: Koc estimate from logKow
Reference
The data refer to the uncharged molecule.
Koc Estimate from MCI:
First Order Molecular Connectivity Index |
6.626 |
Non-Corrected Log Koc (0.5213 MCI + 0.60) |
4.0539 |
Fragment Correction(s) |
|
* Organic Acid (-CO-OH) |
-1.6249 |
Corrected Log Koc |
2.4290 |
Estimated Koc |
268.5 L/kg |
Koc Estimate from Log Kow:
Log Kow (Kowwin estimate) |
2.19 |
Non-Corrected Log Koc (0.55313 logKow + 0.9251) |
2.1365 |
Fragment Correction(s) |
|
* Organic Acid (-CO-OH) |
-0.7694 |
Corrected Log Koc |
1.3671 |
|
|
Estimated Koc |
23.29 L/kg |
Description of key information
Adsorption to solid soil phase is not expected.
Key value for chemical safety assessment
- Koc at 20 °C:
- 268.5
Additional information
In Article 13 of Regulation (EC) No 1907/2006, it is laid down that information on intrinsic properties of substances may be generated by means other than tests, provided that the conditions set out in Annex XI (of the same Regulation) are met. Furthermore according to Article 25 of the same Regulation testing on vertebrate animals shall be undertaken only as a last resort.
According to Annex XI of Regulation (EC) No 1907/2006 (Q)SAR results can be used if (1) the scientific validity of the (Q)SAR model has been established, (2) the substance falls within the applicability domain of the (Q)SAR model, (3) the results are adequate for the purpose of classification and labeling and/or risk assessment and (4) adequate and reliable documentation of the applied method is provided.
For the assessment of CAS 111 -20 -6 (Q)SAR results were used for adsorption/desorption. The criteria listed in Annex XI of Regulation (EC) No 1907/2006 are considered to be adequately fulfilled and therefore the endpoint(s) sufficiently covered and suitable for risk assessment.
Therefore, further experimental studies on adsorption/desorption are not provided.
As calculated using SRC PCKOCWIN v2.00, the Koc of sebacic acid is 268 (log Koc = 2.4) [BASF SE, 2010].
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.
