Registration Dossier
Registration Dossier
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EC number: 203-778-1 | CAS number: 110-56-5
Adsorption / desorption
Administrative data
- Endpoint:
- adsorption / desorption, other
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Study period:
- 2016-06-02
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
Data source
Reference
- Reference Type:
- other: QSAR method
- Title:
- Unnamed
- Year:
- 2 016
- Report date:
- 2016
Materials and methods
Test guideline
- Guideline:
- other: (Q)SAR method
- Principles of method if other than guideline:
- KOCWIN (v2.00) from EpiSuite v4.10 (Copyright 200-2008 US EPA)
- Type of method:
- other: (Q)SAR calculation
- Remarks:
- KOCWIN (v2.00) from EpiSuite v4.10 (Copyright 200-2008 US EPA)
Test material
- Reference substance name:
- 1,4-dichlorobutane
- EC Number:
- 203-778-1
- EC Name:
- 1,4-dichlorobutane
- Cas Number:
- 110-56-5
- Molecular formula:
- C4H8Cl2
- IUPAC Name:
- 1,4-dichlorobutane
- Details on test material:
- - SMILES notation: CLCCCCCL
Constituent 1
- Specific details on test material used for the study:
- SMILES : CLCCCCCL
CHEM : Butane, 1,4-dichloro-
MOL FOR: C4 H8 CL2
MOL WT : 127.01
Results and discussion
Adsorption coefficientopen allclose all
- Key result
- Type:
- log Koc
- Value:
- 2.119 dimensionless
- Remarks on result:
- other: (Q)SAR calculation, KOC estimate from MCI
- Type:
- Koc
- Value:
- 131.5 L/kg
- Remarks on result:
- other: (Q)SAR calculation, KOC estimate from MCI
- Type:
- Koc
- Value:
- 274.4 L/kg
- Remarks on result:
- other: (Q)SAR calculation, KOC estimate from LogKow
- Key result
- Type:
- log Koc
- Value:
- 2.438 dimensionless
- Remarks on result:
- other: (Q)SAR calculation, KOC estimate from LogKow
Any other information on results incl. tables
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 2.914
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 2.1190
Fragment Correction(s) --> NONE : ---
Corrected Log Koc .................................. : 2.1190
Estimated Koc: 131.5 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 2.81
Non-Corrected Log Koc (0.8679 logKow - 0.0004) ..... : 2.4384
Fragment Correction(s) --> NONE : ---
Corrected Log Koc .................................. : 2.4384
Estimated Koc: 274.4 L/kg <===========
Applicant's summary and conclusion
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The LogKOC has been calculated to be 2.119 based on KOC estimation from MCI and 2.4384 based on the estimation from logKow.
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