Registration Dossier
Registration Dossier
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EC number: 270-471-7 | CAS number: 68441-67-8
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 18 May 2018
- 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
- Justification for type of information:
- As the test item (an insoluble UVCB) is not appropriate for testing as such a QSAR has been conducted in order to assess this particular endpoint.
1. SOFTWARE: US EPA On-Line EPI Suite™ model KOCWIN Program (v2.00)
2. MODEL (incl. version number): KOCWIN Program (v2.00)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL:
Mono:O=C(C)OCC(COC(=O)C)(COC(=O)C)COC(=O)C
Di:O=C(C)OCC(COC(=O)C)(COC(=O)C)COCC(COC(=O)C)(COC(C)=O)COC(=O)C
Tri:O=C(C)OCC(COC(=O)C)(COC(=O)C)COCC(COC(=O)C)(COC(C)=O)COC(=O)C
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL: See attached QPRF
5. APPLICABILITY DOMAIN: See attached QPRF
6. ADEQUACY OF THE RESULT: See attached QPRF - Qualifier:
- according to guideline
- Guideline:
- other: QSAR
- Deviations:
- not applicable
- Principles of method if other than guideline:
- Quantitative Structural-Activity Relationship based upon chemical structure devised from the SMILES code
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Media:
- soil
- Key result
- Type:
- Koc
- Value:
- 44 100 000 L/kg
- Remarks on result:
- other: mean value based on the mono, di and tri Decanoic acid, mixed esters with heptanoic acid, octanoic acid and pentaerythritol
- Validity criteria fulfilled:
- not applicable
- Remarks:
- QSAR estimation
- Conclusions:
- The absorption coefficient (Koc) is considered to be 44100000 L/kg based on calculation by the EPI modelling programme.
- Executive summary:
The absorption coefficient (Koc) is considered to be 44100000 L/kg based on calculation by the EPI modelling programme.
Reference
Description of key information
The absorption coefficient (Koc) is considered to be 44100000 L/kg based on calculation by the EPI modelling programme.
Key value for chemical safety assessment
- Koc at 20 °C:
- 44 100 000
Additional information
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