Registration Dossier
Registration Dossier
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EC number: 227-105-6 | CAS number: 5657-17-0
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Estimated using a well-known software, EPIWIN
- Justification for type of information:
- QSAR prediction
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- EPISUITE 4.0 software
KOWWIN Program (v1.68) - GLP compliance:
- no
- Type of method:
- other: QSAR estimation
- Partition coefficient type:
- octanol-water
- Analytical method:
- other: QSAR
- Key result
- Type:
- log Pow
- Partition coefficient:
- -4.79
- Remarks on result:
- other: QSAR
- Remarks:
- no temp, pH specified
- Conclusions:
- The estimated log Kow is -4.79
- Executive summary:
The estimated log Kow is -4.79 and the estimated log Koc is1.06 (worst case, MCI method)
Bioaccumulation of the substance is not expected based on this value.
Reference
Output from the EPISUITE software
KOWWIN Program (v1.68) Results:
Log Kow(version 1.68 estimate): -4.79
SMILES : O=C(O)CNCCNCC(=O)O
CHEM : Glycine, N,N'-1,2-ethanediylbis-
MOL FOR: C6 H12 N2 O4
MOL WT : 176.17
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 4 | -CH2- [aliphatic carbon] | 0.4911 | 1.9644
Frag | 2 | -NH- [aliphatic attach] |-1.4962 | -2.9924
Frag | 2 | -COOH [acid, aliphatic attach] |-0.6895 | -1.3790
Factor| 1 | Multi-aliphatic carboxylic acids |-0.5865 | -0.5865
Factor| 1 | Amino acid (alpha-position) correction |-2.0238 | -2.0238
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
NOTE | | Zwitterionic calculation made for all Amino Acids |
-------+-----+--------------------------------------------+---------+--------
Log Kow = -4.7883
KOCWIN Program (v2.00) Results:
SMILES : O=C(O)CNCCNCC(=O)O
CHEM : Glycine, N,N'-1,2-ethanediylbis-
MOL FOR: C6 H12 N2 O4
Koc may be sensitive to pH!
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 5.626
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.5326
Fragment Correction(s):
4 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.8509
* Organic Acid (-CO-OH) ............... : -1.6249
Corrected Log Koc .................................. : 1.0568
Estimated Koc: 11.4 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : -4.79
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : -1.7244
Fragment Correction(s):
4 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.0871
* Organic Acid (-CO-OH) ............... : -0.7694
Corrected Log Koc .................................. : -2.5809
Estimated Koc: 0.002625 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. *
********************************************************************
Description of key information
The estimated log Kow is -4.79 and the estimated log Koc is 1.06
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -4.79
Additional information
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