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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

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

Materials and methods

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

Test material

Constituent 1
Chemical structure
Reference substance name:
Trimethyl orthoformate
EC Number:
205-745-7
EC Name:
Trimethyl orthoformate
Cas Number:
149-73-5
Molecular formula:
C4H10O3
IUPAC Name:
trimethoxymethane

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