Registration Dossier

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:
2015
Bibliographic source:
BCFBAF v3.01 (Episuite v4.11)

Materials and methods

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

Test material

Reference
Name:
Unnamed
Type:
Constituent

Results and discussion

Main ADME results
Type:
other: bio half life (days)
Results:
0.1052 days (normalised to 10 g fish @ 15 deg C)

Any other information on results incl. tables

See also attached Episuite data

BCFBAF Program (v3.01) Results:

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

SMILES : O(C(OCC)OCC)CC

CHEM : Ethane, 1,1 ,1 -[methylidynetris(oxy)]tris-

MOL FOR: C7 H16 O3

MOL WT : 148.20

--------------------------------- BCFBAF v3.01 --------------------------------

Summary Results:

Log BCF (regression-based estimate): 0.46 (BCF = 2.88 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.105 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 0.35 (BAF = 2.22 L/kg wet-wt)

Log Kow (experimental): 1.20

Log Kow used by BCF estimates: 1.20

Equation Used to Make BCF estimate:

Log BCF = 0.6598 log Kow - 0.333 + Correction

Correction(s): Value

No Applicable Correction Factors

Estimated Log BCF = 0.459 (BCF = 2.876 L/kg wet-wt)

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

Whole Body Primary Biotransformation Rate Estimate for Fish:

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

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

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

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

Frag | 2 | Aliphatic ether [C-O-C] | -0.0232 | -0.0465

Frag | 3 | Methyl [-CH3] | 0.2451 | 0.7353

Frag | 3 | -CH2- [linear] | 0.0242 | 0.0726

Frag | 1 | -CH- [linear] | -0.1912 | -0.1912

L Kow| * | Log Kow = 1.20 (experimental ) | 0.3073 | 0.3688

MolWt| * | Molecular Weight Parameter | | -0.3800

Const| * | Equation Constant | | -1.5058

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

RESULT | LOG Bio Half-Life (days) | | -0.9781

RESULT | Bio Half-Life (days) | | 0.1052

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

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

Biotransformation Rate Constant:

kM (Rate Constant): 6.591 /day (10 gram fish)

kM (Rate Constant): 3.706 /day (100 gram fish)

kM (Rate Constant): 2.084 /day (1 kg fish)

kM (Rate Constant): 1.172 /day (10 kg fish)

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

Estimated Log BCF (upper trophic) = 0.347 (BCF = 2.222 L/kg wet-wt)

Estimated Log BAF (upper trophic) = 0.347 (BAF = 2.222 L/kg wet-wt)

Estimated Log BCF (mid trophic) = 0.277 (BCF = 1.894 L/kg wet-wt)

Estimated Log BAF (mid trophic) = 0.277 (BAF = 1.894 L/kg wet-wt)

Estimated Log BCF (lower trophic) = 0.255 (BCF = 1.8 L/kg wet-wt)

Estimated Log BAF (lower trophic) = 0.255 (BAF = 1.801 L/kg wet-wt)

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

Estimated Log BCF (upper trophic) = 0.413 (BCF = 2.588 L/kg wet-wt)

Estimated Log BAF (upper trophic) = 0.417 (BAF = 2.613 L/kg wet-wt)

Applicant's summary and conclusion