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Endpoint:
adsorption / desorption
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE
Estimation Programs Interface (EPI) Suite for Microsoft Windows, v4.11 (US EPA, 2012)

2. MODEL (incl. version number):
KOCWIN v2.00

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL:
C1CCC(CC1)O

4. APPLICABILITY DOMAIN
See field "Executive summary"

5. ADEQUACY OF THE RESULT
- The model is scientifically valid (see QMRF).
- The model estimates the KOC for the uncharged molecule at 25 °C; screening information on adsorption (and desorption) is required for substances manufactured or imported in quantities of 10 t/y or more.
Qualifier:
no guideline required
Principles of method if other than guideline:
KOCWIN (v2.00): estimation using first-order Molecular Connectivity Index (MCI)
GLP compliance:
no
Type of method:
other: KOCWIN (v2.00): estimation using first-order Molecular Connectivity Index (MCI)
Media:
soil
Specific details on test material used for the study:
DATA INPUT
SMILES: C1CCC(CC1)O
Log Kow: 1.25 (experimental)
Water solubility: 37600 mg/l
Type:
Koc
Value:
11.25 L/kg
Temp.:
25 °C
Remarks on result:
other: The substance is within the applicability domaine of the model
Type:
log Koc
Value:
1.051 dimensionless
Temp.:
25 °C
Remarks on result:
other: The substance is within the applicability domaine of the model

KOCWIN Program (v2.00) Results:
==============================
SMILES : C1CCC(CC1)O
CHEM : cyclohexanol
MOL FOR: C6 H12 O1
MOL WT : 100.16
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 3.394
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 2.3690
Fragment Correction(s):
1 Aliphatic Alcohol (-C-OH) ........... : -1.3179
Corrected Log Koc .................................. : 1.0511
Estimated Koc: 11.25 L/kg



Koc Estimate from Log Kow:
-------------------------
Log Kow (User entered ) ......................... : 1.25
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 1.6165
Fragment Correction(s):
1 Aliphatic Alcohol (-C-OH) ........... : -0.4114
Corrected Log Koc .................................. : 1.2051
Estimated Koc: 16.04 L/kg

Executive summary:

Applicability Domaine of the model:


Range of Molecular Weights in the Training set: (test item = 100.16)
- Minimum = 32.04 g/mol
- Maximum = 665.02 g/mol
- Average = 224.4 g/mol


Test item is within the domaine


 

Endpoint:
adsorption / desorption
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE
Estimation Programs Interface (EPI) Suite for Microsoft Windows, v4.11 (US EPA, 2012)

2. MODEL (incl. version number):
KOCWIN v2.00

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL:
C1CCC(=O)CC1

4. APPLICABILITY DOMAIN
See field "Executive summary"

5. ADEQUACY OF THE RESULT
- The model is scientifically valid (see QMRF).
- The model estimates the KOC for the uncharged molecule at 25 °C; screening information on adsorption (and desorption) is required for substances manufactured or imported in quantities of 10 t/y or more.
Qualifier:
no guideline followed
Principles of method if other than guideline:
KOCWIN (v2.00): estimation using first-order Molecular Connectivity Index (MCI)
GLP compliance:
no
Type of method:
other: KOCWIN (v2.00): estimation using first-order Molecular Connectivity Index (MCI)
Media:
soil
Specific details on test material used for the study:
DATA INPUT
SMILES: C1CCC(=O)CC1
Log Kow: 0.86 (experimental)
Water solubility: 86000 mg/l
Test temperature:
25 °C
Type:
Koc
Value:
17.38 L/kg
Temp.:
25 °C
Remarks on result:
other: the substance is within the applicability domaine of the model
Type:
log Koc
Value:
1.24 dimensionless
Temp.:
25 °C
Remarks on result:
other: the substance is within the applicability domaine of the model

==============================
SMILES : C1CCC(=O)CC1
CHEM : cyclohexanone
MOL FOR: C6 H10 O1
MOL WT : 98.15
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 3.394
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 2.3690
Fragment Correction(s):
1 Ketone (-C-CO-C-) ................... : -1.1290
Corrected Log Koc .................................. : 1.2400
Estimated Koc: 17.38 L/kg



Koc Estimate from Log Kow:
-------------------------
Log Kow (User entered ) ......................... : 0.86
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 1.4008
Fragment Correction(s):
1 Ketone (-C-CO-C-) ................... : 0.1956
Corrected Log Koc .................................. : 1.5964
Estimated Koc: 39.48 L/kg

Executive summary:

Applicability Domaine of the model:


Range of Molecular Weights in the Training set: (test item = 98.15)
- Minimum = 32.04 g/mol
- Maximum = 665.02 g/mol
- Average = 224.4 g/mol


Test item is within the domaine


 

Description of key information

Adsorption to solid soil phase is not expected

Key value for chemical safety assessment

Additional information

Due to the predicted log Koc-values < 3 of the single components cyclohexanol (log Koc = 1.05) and cyclohexanone (log Koc = 1.24), adsorption to solid soil phase (e.g. clay) of the mixture is not expected. The values were calculated with the software KOCWIN v2.00, EPI Suite v4.11.