Registration Dossier
Registration Dossier
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EC number: 248-299-9 | CAS number: 27178-16-1
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:
- 31 October 2017
- 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:
- 1. SOFTWARE
US EPA On-Line EPI Suite™ model v4.11 KOCWIN™ Program v2.00
2. MODEL (incl. version number)
KOCWIN™ Program v2.00
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
QSAR has been conducted using the SMILES codes for all the structures present in the substance:
Where R1 and R2 = –C9H19 : O=C(OCCCCCCC(C)C)CCCCC(=O)OCCCCCCC(C)C
Where R1 and R2 = –C10H21 : O=C(CCCCC(=O)OCCCCCCCC(C)C)OCCCCCCCC(C)C
Where R1 and R2 = –C11H23 : O=C(OCCCCCCCCC(C)C)CCCCC(=O)OCCCCCCCCC(C)C
Where R1 = –C9H19 and R2 = –C10H21 : O=C(CCCCC(=O)OCCCCCCCC(C)C)OCCCCCCC(C)C
Where R1 = –C10H21 and R2 = –C9H19 : O=C(CCCCC(=O)OCCCCCCC(C)C)OCCCCCCCC(C)C
Where R1 = –C10H21 and R2 = –C11H23 : O=C(OCCCCCCCCC(C)C)CCCCC(=O)OCCCCCCCC(C)C
Where R1 = –C11H23 and R2 = –C10H21 : O=C(CCCCC(=O)OCCCCCCCCC(C)C)OCCCCCCCCCC
Where R1 = –C9H19 and R2 = –C11H23 : O=C(CCCCC(=O)OCCCCCCCCC)OCCCCCCCCC(C)C
Where R1 = –C11H23 and R2 = –C9H19 : O=C(CCCCC(=O)OCCCCCCCCC(C)C)OCCCCCCCCC
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
No QMRF is available.. The model is recognized, and referenced within ECHA’s own guidance.
5. APPLICABILITY DOMAIN
The substance is composed of structures, which are represented within the structural analogues training data set.
6. ADEQUACY OF THE RESULT
The structural analogues are considered to adequately fall within the same domain. - Qualifier:
- according to guideline
- Guideline:
- other: QSAR prediction using US EPA On-Line EPI Suite™ v4.11 model BCFBAF.
- Principles of method if other than guideline:
- PCKOCWIN (version 2) estimates Koc with two separate estimation methodologies:
(1) estimation using first-order Molecular Connectivity Index (MCI)
(2) estimation using log Kow (octanol-water partition coefficient) - GLP compliance:
- no
- Type of method:
- other: QSAR
- Specific details on test material used for the study:
- Not applicable - QSAR
- Key result
- Type:
- log Koc
- Value:
- >= 4.998 - <= 6.041 dimensionless
- Remarks on result:
- other: QSAR: KOCWIN using MCI
- Key result
- Type:
- log Koc
- Value:
- >= 5.827 - <= 6.992 dimensionless
- Remarks on result:
- other: QSAR: KOCWIN using log Kow
- Validity criteria fulfilled:
- yes
- Conclusions:
- The log Koc value for the substance was estimated using the QSAR model, US EPA On-Line EPI Suite™ model v4.11 KOCWIN™ Program v2.00.
Range of estimated log Koc values (from MCI) for components of UVCB substance: 4.9984 to 6.0410.
Range of estimated log Koc values (from Log Kow) for components of UVCB substance: 5.8274 to 6.9115. - Executive summary:
It is understood that Annex XI, section 1.3 allows adaptation of the standard testing requirements by making use of (Q)SAR only if the following conditions are met:
(i) results are derived from a (Q)SAR model whose scientific validity has been established,
(ii) the substance falls within the applicability domain of the (Q)SAR model,
(iii) results are adequate for the purpose of classification and labelling and/or risk assessment, and
(iv) adequate and reliable documentation of the applied method is provided.
Within the model used, the conditions (i) through (iv) are considered to be met for the US EPA On-Line EPI Suite™ model v4.11 KOCWIN™ Program v2.00.
The structures assessed with this model were deemed to fall within the applicability domain of the model, and this is demonstrated within the relevant QPRF. The model is recognized, and referenced within ECHA’s own guidance. Due to the fact that QSAR is utilised, this study was categorised as a Klimisch level 2 study.
Range of estimated log Koc values (from MCI) for components of UVCB substance: 4.9984 to 6.0410.
Range of estimated log Koc values (from Log Kow) for components of UVCB substance: 5.8274 to 6.9115.
Reference
Description of key information
The log Koc value for the substance was estimated using the QSAR model, US EPA On-Line EPI Suite™ model v4.11 KOCWIN™ Program v2.00.
Range of estimated log Koc values (from MCI) for components of UVCB substance: 4.9984 to 6.0410.
Range of estimated log Koc values (from Log Kow) for components of UVCB substance: 5.8274 to 6.9115.
Key value for chemical safety assessment
- Koc at 20 °C:
- 8 156 428
Additional information
[LogKoc: 6.9115]
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