Registration Dossier
Registration Dossier
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EC number: 614-295-4 | CAS number: 68131-40-8
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
- Endpoint:
- bioaccumulation: aquatic / sediment
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 17 November 2016
- 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
- Qualifier:
- according to guideline
- Guideline:
- other: OECD Environment Health and Safety Publications Series on Testing and Assessment No. 69
- Principles of method if other than guideline:
- The calculations were performed for ethoxylated secondary alcohols (AE) using representive structures with ethoxylatlon degree of 1and 3, and carbon number 11 and 15 respectively, using EPISUltev4.11,BCFBAF v3.01.
- GLP compliance:
- no
- Key result
- Type:
- BCF
- Value:
- >= 181 - <= 3 010 dimensionless
- Basis:
- other: QSAR
- Validity criteria fulfilled:
- yes
- Conclusions:
- The substance is bioaccumulative (B) but not very bioaccumulative (vB).
Reference
QSAR result; pH and temperature do not apply. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".
Individual values of BCF calculated with default program parameters:
| Structure | SMILES notation used for calculation | BCFWin BCF calc |
| Alcohol ethoxylate C11, 1EO @ C2 | (OCC)CCCCCCCCC | BCF = 182 L/kg wet-wt |
| Alcohol ethoxylate C11, 1EO @ C5 | CCCCC(OCC)CCCCCC | BCF = 182 L/kg wet-wt |
| Alcohol ethoxylate C11, 3EO @ C2 | CC(OCCOCCOCC)CCCCCCCCC | BCF = 79.1 L/kg wet-wt |
| Alcohol ethoxylate C11, 3EO @ C5 | CCCCC(OCCOCCOCC)CCCCCC | BCF = 79.1 L/kg wet-wt) |
| Alcohol ethoxylate C15, 1EO @ C2 | CC(OCC)CCCCCCCCCCCCC | BCF = 152 L/kg wet-wt |
| Alcohol ethoxylate C15, 1EO @ C7 | CCCCCCC(OCC)CCCCCCCC | BCF = 152 L/kg wet-wt |
| Alcohol ethoxylate C15, 3EO @ C2 | CC(OCCOCCOCC)CCCCCCCCCCCCC | BCF = 66.1 L/kg wet-wt) |
| Alcohol ethoxylate C15, 3EO @ C7 | CCCCCC(OCCOCCOCC)CCCCCCCCC | BCF = 66.1 L/kg wet-wt |
Investigation of effect of Log Pow on BCF
The log Pow of the substance was determined to be 5.9 to >6.2. As the upper value is not defined the BCF was calculated using an input value for Log Pow. Calculations were performed with user-defined values of Log Pow in order to investigate the BCF trend woth inreasing Pow.
A worst case (highest predicted BCF) representative structure was used.
| Structure | SMILES | Logow | ||||||
| 6.0 | 6.5 | 7 | 7.5 | 8.0 | 8.5 | 9 | ||
| Alcohol ethoxylate C11, 1EO @ C5 | CCCCC(OCCO)CCCCCC | 178 | 381 | 815 | 1920 | 1090 | 620 | 353 |
| Structure | SMILES | Logow | ||||||
| 7.0 | 7.1 | 7.2 | 7.3 | 7.4 | 7.5 | 7.6 | ||
| Alcohol ethoxylate C11, 1EO @ C5 | CCCCC(OCCO)CCCCCC | 815 | 3010 | 2690 | 2400 | 2150 | 1920 | 1710 |
Description of key information
The BCF has been determined to be in the range 178 to 3010. The maximum value occurs for Log Pow 7.1.
The maximum value is used in the risk assessment as a worst case scenario.
Key value for chemical safety assessment
- BCF (aquatic species):
- 3 010 dimensionless
Additional information
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.
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