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Diss Factsheets

Administrative data

Endpoint:
basic toxicokinetics
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Title:
No information
Author:
Anonymous
Year:
2010
Bibliographic source:
BCFBAF v3.00 (Epiweb 4.0)

Materials and methods

Test guideline
Guideline:
other: QSAR
GLP compliance:
not specified

Test material

Constituent 1
Chemical structure
Reference substance name:
Aluminium tris(2,4-pentanedionato-O,O')
EC Number:
237-741-6
EC Name:
Aluminium tris(2,4-pentanedionato-O,O')
Cas Number:
13963-57-0
Molecular formula:
C15H21AlO6
IUPAC Name:
aluminum tris(4-oxopent-2-en-2-olate)

Results and discussion

Main ADME results
Type:
other: bio half life (days)
Results:
0.0222 days (normalised to 10 g fish @ 15 deg C)

Any other information on results incl. tables

See also attached Episuite data

BCFBAF Program (v3.00) Results:

==============================

SMILES : [Al](OC(C)=CC(=O)C)(OC(C)=CC(=O)C)(OC(C)=CC(=O)C)

CHEM : Aluminum, tris(2,4-pentanedionato-o,o )-, (oc-6-11)-

MOL FOR: C15 H21 O6 Al1

MOL WT : 324.31

--------------------------------- BCFBAF v3.00 --------------------------------

Summary Results:

Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.0222 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): -0.05 (BAF = 0.894 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: -1.67

Equation Used to Make BCF estimate:

Log BCF = 0.50

Correction(s): Value

Correction Factors Not Used for Log Kow < 1

Estimated Log BCF = 0.500 (BCF = 3.162 L/kg wet-wt)

===========================================================

Whole Body Primary Biotransformation Rate Estimate for Fish:

===========================================================

------+-----+--------------------------------------------+---------+---------

TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE

------+-----+--------------------------------------------+---------+---------

Frag | 3 | Ketone [-C-C(=O)-C-] | -0.1801 | -0.5402

Frag | 6 | Methyl [-CH3] | 0.2451 | 1.4706

Frag | 3 | -C=CH [alkenyl hydrogen] | 0.0988 | 0.2965

Frag | 3 | -C=CH [alkenyl hydrogen] | 0.0000 | 0.0000

L Kow| * | Log Kow = -1.67 (KowWin estimate) | 0.3073 | -0.5118

MolWt| * | Molecular Weight Parameter | | -0.8316

Const| * | Equation Constant | | -1.5058

============+============================================+=========+=========

RESULT | LOG Bio Half-Life (days) | | -1.6536

RESULT | Bio Half-Life (days) | | 0.0222

NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |

============+============================================+=========+=========

Biotransformation Rate Constant:

kM (Rate Constant): 31.22 /day (10 gram fish)

kM (Rate Constant): 17.56 /day (100 gram fish)

kM (Rate Constant): 9.872 /day (1 kg fish)

kM (Rate Constant): 5.551 /day (10 kg fish)

Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):

Estimated Log BCF (upper trophic) = -0.049 (BCF = 0.8941 L/kg wet-wt)

Estimated Log BAF (upper trophic) = -0.049 (BAF = 0.8941 L/kg wet-wt)

Estimated Log BCF (mid trophic) = -0.030 (BCF = 0.9325 L/kg wet-wt)

Estimated Log BAF (mid trophic) = -0.030 (BAF = 0.9325 L/kg wet-wt)

Estimated Log BCF (lower trophic) = -0.026 (BCF = 0.9411 L/kg wet-wt)

Estimated Log BAF (lower trophic) = -0.026 (BAF = 0.9411 L/kg wet-wt)

Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):

Estimated Log BCF (upper trophic) = -0.048 (BCF = 0.8953 L/kg wet-wt)

Estimated Log BAF (upper trophic) = -0.048 (BAF = 0.8953 L/kg wet-wt)

Applicant's summary and conclusion

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