Reaction mass of cyclohexanol and cyclohexanone

Adsorption / desorption

Link to relevant study record(s)

Reference

Reference 1

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

 

Reference 2

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

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.