Nitrilotriacetic acid

Basic toxicokinetics

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:

2016

Bibliographic source:

BCFBAF v3.00 (Epiweb 4.11)

Materials and methods

Test guideline

Guideline:

other: QSAR

GLP compliance:

not specified

Test material

Test material information

Constituent 1

Reference substance name:

Nitrilotriacetic acid

EC Number:

205-355-7

EC Name:

Nitrilotriacetic acid

Cas Number:

139-13-9

Molecular formula:

C6H9NO6

IUPAC Name:

2-[bis(carboxymethyl)amino]acetic acid

Results and discussion

Main ADME results

Type:

other: bio half life (days)

Results:

0.001709 days (normalised to 10 g fish @ 15 deg C)

Any other information on results incl. tables

See also attached Episuite data in section 13.

BCFBAF Program (v3.00) Results:

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

SMILES : O=C(O)CN(CC(=O)O)CC(=O)O

CHEM  : Glycine, N,N-bis(carboxymethyl)-

MOL FOR: C6 H9 N1 O6

MOL WT : 191.14

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

Summary Results:

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

Biotransformation Half-Life (days) : 0.00171 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): -0.05 (BAF = 0.893 L/kg wet-wt)

 

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: -3.81

 

Equation Used to Make BCF estimate:

Log BCF = 0.50 (Ionic; Log Kow dependent)

 

 

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 | Aliphatic acid  [-C(=O)-OH]             | 0.3803 | 1.1409

Frag | 1 | Tertiary amine                           | -0.7829 | -0.7829

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

L Kow| * | Log Kow = -3.81 (KowWin estimate)       | 0.3073 | -1.1706

MolWt| * | Molecular Weight Parameter               |        | -0.4902

Const| * | Equation Constant                        |        | -1.5058

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

RESULT  |       LOG Bio Half-Life (days)           |        | -2.7673

RESULT  |           Bio Half-Life (days)           |        |0.001709

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

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

 

Biotransformation Rate Constant:

kM (Rate Constant): 125 /day (10 gram fish) **

kM (Rate Constant): 70.29 /day (100 gram fish) **

kM (Rate Constant): 39.53 /day (1 kg fish) **

kM (Rate Constant): 22.23 /day (10 kg fish) **

 

** Predicted value exceeds theoretical whole body maximum value.

kM (Rate Constant) of 125 /day is recommended/applied for 10 g fish

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

Estimated Log BCF (upper trophic) = -0.049 (BCF = 0.893 L/kg wet-wt)

Estimated Log BAF (upper trophic) = -0.049 (BAF = 0.893 L/kg wet-wt)

Estimated Log BCF (mid trophic)  = -0.031 (BCF = 0.9315 L/kg wet-wt)

Estimated Log BAF (mid trophic)  = -0.031 (BAF = 0.9315 L/kg wet-wt)

Estimated Log BCF (lower trophic) = -0.027 (BCF = 0.9402 L/kg wet-wt)

Estimated Log BAF (lower trophic) = -0.027 (BAF = 0.9402 L/kg wet-wt)

 

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

Estimated Log BCF (upper trophic) = -0.049 (BCF = 0.893 L/kg wet-wt)

Estimated Log BAF (upper trophic) = -0.049 (BAF = 0.893 L/kg wet-wt)