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EC number: 947-036-1 | CAS number: -
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Qualifier:
- according to guideline
- Guideline:
- other: ECHA Guidance on information requirements and chemical safety assessment, Chapter R6, QSAR and grouping of chemicals
- Principles of method if other than guideline:
- Calculation with Episuite (Kocwin v2.00).
MCI method:
Meylan, W., Howard, P.H. and Boethling R.S. (1992). Molecular topology/fragment contribution method for predicting soil sorption coefficients. Environ. Sci. Technol. 26: 1560-1567.
log Kow method:
Doucette, W.J. (2000). Soil and sediment sorption coefficients. In: Handbook of Property Estimation Methods, Environmental and Health Sciences. R.S. Boethling and D. Mackay (Eds.), Boca Raton, FL: Lewis Publishers (ISBN 1-56670-456-1). - GLP compliance:
- no
- Type of method:
- other: Kocwin v2.00
- Media:
- soil
- Test temperature:
- Not applicable
- Sample No.:
- #1
- Type:
- Koc
- Value:
- 636.5 L/kg
- Remarks on result:
- other: C12 betaine MCI estimation
- Sample No.:
- #2
- Type:
- Koc
- Value:
- 2.131 L/kg
- Remarks on result:
- other: C12 betaine Log Kow estimation
- Sample No.:
- #3
- Type:
- Koc
- Value:
- 2 114 L/kg
- Remarks on result:
- other: C14 betaine MCI estimation
- Sample No.:
- #4
- Type:
- Koc
- Value:
- 7.519 L/kg
- Remarks on result:
- other: C14 betaine Log Kow estimation
- Sample No.:
- #5
- Type:
- Koc
- Value:
- 7 021 L/kg
- Remarks on result:
- other: C16 betaine MCI estimation
- Sample No.:
- #6
- Type:
- Koc
- Value:
- 26.19 L/kg
- Remarks on result:
- other: C16 betaine Log Kow estimation
- Validity criteria fulfilled:
- not applicable
- Executive summary:
The Koc is estimated as 26.19 L/kg based on the C16 betaine using KOCWON v2.00.
Reference
According to the warning from the program outcome, compounds containing quaternary ammonium groups are outside the program's prediction domain. Both models are concerned, however the MCI-based method is more sensitive for structural features, while the other method is based entirely on log Kow. Hence the latter method provides more reliable, although non-validated, results.
KOCWIN Program (v2.00) Results:
==============================
SMILES: O=C(O)CN(CCCCCCCCCCCC)(C)C
CHEM: 1-Dodecanaminium, N-(carboxymethyl)-N,N-dimethyl-, hydroxide, inner salt
Koc may be sensitive to pH!
MOL WT: 272.46
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 8.977
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.2796
Fragment Correction(s):
4 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.8509
* Organic Acid (-CO-OH) ............... : -1.6249
Corrected Log Koc .................................. : 2.8038
Estimated Koc: 636.5 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 0.47
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 1.1851
Fragment Correction(s):
4 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.0871
* Organic Acid (-CO-OH) ............... : -0.7694
Corrected Log Koc .................................. : 0.3285
Estimated Koc: 2.131 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. *
********************************************************************
KOCWIN Program (v2.00) Results:
==============================
SMILES: O=C(O)CN(CCCCCCCCCCCCCC)(C)C
CHEM: 1-Tetradecanaminium, N-(carboxymethyl)-N,N-dimethyl-, hydroxide, inner salt
Koc may be sensitive to pH!
MOL WT: 300.51
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 9.977
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.8009
Fragment Correction(s):
4 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.8509
* Organic Acid (-CO-OH) ............... : -1.6249
Corrected Log Koc .................................. : 3.3251
Estimated Koc: 2114 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 1.46
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 1.7327
Fragment Correction(s):
4 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.0871
* Organic Acid (-CO-OH) ............... : -0.7694
Corrected Log Koc .................................. : 0.8761
Estimated Koc: 7.519 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. *
********************************************************************
KOCWIN Program (v2.00) Results:
==============================
SMILES: O=C(O)CN(CCCCCCCCCCCCCCCC)(C)C
CHEM: 1-Hexadecanaminium, N-(carboxymethyl)-N,N-dimethyl-, hydroxide, inner salt
Koc may be sensitive to pH!
MOL WT: 328.56
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 10.977
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 6.3222
Fragment Correction(s):
4 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.8509
* Organic Acid (-CO-OH) ............... : -1.6249
Corrected Log Koc .................................. : 3.8464
Estimated Koc: 7021 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 2.44
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 2.2747
Fragment Correction(s):
4 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.0871
* Organic Acid (-CO-OH) ............... : -0.7694
Corrected Log Koc .................................. : 1.4182
Estimated Koc: 26.19 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 Koc is estimated as 26.19 L/kg based on the C16 betaine using KOCWON v2.00.
Key value for chemical safety assessment
- Koc at 20 °C:
- 26.19
Additional information
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