Registration Dossier
Registration Dossier
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EC number: 205-355-7 | CAS number: 139-13-9
Adsorption / desorption
Administrative data
- Endpoint:
- adsorption / desorption
- 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:
- 2 016
- Bibliographic source:
- KOCWIN v2.0 (Epiweb 4.11)
Materials and methods
Test guideline
- Guideline:
- other: QSAR
- GLP compliance:
- no
Test material
- 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
Constituent 1
Results and discussion
Adsorption coefficientopen allclose all
- Type:
- Koc
- Value:
- 0.01
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR lowest value (Koc estimate from log Kow). This value was not used
- Type:
- Koc
- Value:
- 26.27
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR highest value (Koc estimate from MCI). This value was used
Any other information on results incl. tables
KOCWIN Program (v2.00) Results:
==============================
SMILES : O=C(O)CN(CC(=O)O)CC(=O)O
CHEM : Glycine, N,N-bis(carboxymethyl)-
MOL FOR: C6 H9 N1 O6
Koc may be sensitive to pH!
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 5.914
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.6826
Fragment Correction(s):
3 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.6382
* Organic Acid (-CO-OH) ............... : -1.6249
Corrected Log Koc .................................. : 1.4195
Estimated Koc: 26.27 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : -3.81
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : -1.1823
Fragment Correction(s):
3 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.0654
* Organic Acid (-CO-OH) ............... : -0.7694
Corrected Log Koc .................................. : -2.0171
Estimated Koc: 0.009615 L/kg <===========
********************************************************************
* NOTE: *
* The Koc of this structure may be sensitive to pH! The estimated *
* Koc represents a best-fit to the majority of experimental values *
* however, the Koc may vary significantly with pH. *
********************************************************************
Applicant's summary and conclusion
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