Registration Dossier
Registration Dossier
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EC number: 214-230-6 | CAS number: 1115-70-4
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- 2016-09-20
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- other: Epiwin (v4.00); KOCWIN Program (v2.00)
- Version / remarks:
- Epiwin (v4.00); KOCWIN Program (v2.00)
- Deviations:
- not applicable
- Principles of method if other than guideline:
- Epiwin (v4.00); KOCWIN Program (v2.00)
- GLP compliance:
- no
- Type of method:
- other: calculation
- Media:
- other: calculation
- Computational methods:
- KOCWIN Program (v2.00) Results:
==============================
SMILES : N=C(N)NC(=N)N(C)C
CHEM :
MOL FOR: C4 H11 N5
MOL WT : 129.17
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 4.037
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 2.7041
Fragment Correction(s):
6 Nitrogen to Carbon (aliphatic) (-N-C).. : -1.2764
Corrected Log Koc .................................. : 1.4277
Estimated Koc: 26.77 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : -2.64
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : -0.5352
Fragment Correction(s):
6 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.1307
Corrected Log Koc .................................. : -0.6659
Estimated Koc: 0.2158 L/kg <=========== - Key result
- Type:
- log Koc
- Remarks:
- Koc Estimate from MCI
- Value:
- 1.428
- Key result
- Type:
- log Koc
- Remarks:
- Koc Estimate from Log Kow
- Value:
- -0.666
- Remarks on result:
- other: Log Kow (Kowwin estimate : -2.64
- Conclusions:
- Koc Estimate from MCI: logKoc = 1.4277
Koc Esteimate from logKow = -0,6659 - Endpoint:
- adsorption / desorption: screening
- Data waiving:
- other justification
- Justification for data waiving:
- the study does not need to be conducted because the substance has a low octanol water partition coefficient and the adsorption potential of this substance is related to this parameter
Referenceopen allclose all
Description of key information
Koc Estimate from Log Kow (Epiwin v4.00)
Key value for chemical safety assessment
- Koc at 20 °C:
- 0.216
Additional information
[LogKoc: -0.6659]
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