Registration Dossier
Registration Dossier
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EC number: 271-708-7 | CAS number: 68604-99-9
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- 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:
- The calculation was using the scientific acceptable software program as recommended in Guideline under REACH Regulation (EC) No 1907/2006.
- Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Deviations:
- not applicable
- Principles of method if other than guideline:
- BCFBAF v3.01
- GLP compliance:
- no
- Specific details on test material used for the study:
- CAS Number: 68604-99-9
SMILES : OC(=O)CCCCCCCCC=CCCCCCCCOP(O)(O)=O
CHEM :
MOL FOR: C18 H35 O6 P1
MOL WT : 378.45 - Radiolabelling:
- not specified
- Vehicle:
- not specified
- Key result
- Rate constant:
- overall uptake rate constant (L kg-1 d-1)
- Value:
- 56.23
- Remarks on result:
- other: estimated
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- BCF = 56.23 L/kg wet-wt
- Executive summary:
EPISuite, Model BCFBAF v3.01 estimates fish bioconcentration factor and its logarithm using two different methods. The first is the traditional regression based on log KOW plus any applicable correction factors, and is analogous to the WSKOWWIN™ method. The second is the Arnot-Gobas method, which calculates BCF from mechanistic first principles. BCFBAF also incorporates prediction of apparent metabolism half-life in fish, and estimates BCF and BAF for three trophic levels.
The following values were estimated:
Log BCF from regression-based method = 1.750 (BCF = 56.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3336 days (HL = 2.156 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.828 (BCF = 673.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.958 (BAF = 908.2)
log Kow used: 6.18 (estimated)
Reference
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.750 (BCF = 56.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3336 days (HL = 2.156 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.828 (BCF = 673.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.958 (BAF = 908.2)
log Kow used: 6.18 (estimated)
Description of key information
The BCF factor was estimated following the REACH Guidance on QSARs R.6. The BCFBAF v3.01 (EPIsuite) estimated that BCF= BCF = 56.23 L/kg wet-wt.
Key value for chemical safety assessment
- BCF (aquatic species):
- 56.23 L/kg ww
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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