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Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
Estimated data generated using the EPI Suite model developed by the USEPA
Qualifier:
according to guideline
Guideline:
other: Modelling database
Principles of method if other than guideline:
Prediction done using KOCWIN Program (v2.00)
GLP compliance:
not specified
Type of method:
other: MCI Method
Media:
soil
Specific details on test material used for the study:
- Name of test material (as cited in study report): 2-Nonanone
- Molecular formula (if other than submission substance): C9H18O
- Molecular weight (if other than submission substance): 142.2402 g/mol
- Smiles notation (if other than submission substance): C(CCCCC)CC(C)=O
- InChI: 1S/C9H18O/c1-3-4-5-6-7-8-9(2)10/h3-8H2,1-2H3
- Substance type: Organic
- Physical state: Liquid
Radiolabelling:
not specified
Test temperature:
25 deg.C
Analytical monitoring:
not specified
Key result
Type:
Koc
Value:
90.66 L/kg
Temp.:
25 °C
Remarks on result:
other: Log Koc=1.95(estimated by MCI method)

KOCWIN Program (v2.00) Results:

==============================

SMILES : O=C(CCCCCCC)C

CHEM : 2-Nonanone

MOL FOR: C9 H18 O1

MOL WT : 142.24

--------------------------- KOCWIN v2.00 Results ---------------------------

Koc Estimate from MCI:

---------------------

First Order Molecular Connectivity Index ........... : 4.770

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.0864

Fragment Correction(s):

1 Ketone (-C-CO-C-) ................... : -1.1290

Corrected Log Koc .................................. : 1.9574

Estimated Koc: 90.66 L/kg

<===========

Validity criteria fulfilled:
not specified
Conclusions:
The Soil Adsorption Coefficient i.e Koc value of 2-Nonanone was estimated using EPI suite KOCWIN Program (v2.00) as Koc 90.66 L/kg (log Koc = 1.957) by means of MCI method at 25 deg.C. This Koc value indicates that the substance 2-Nonanone has a Low sorption to soil and sediment and therefore have moderate migration potential to groundwater.
Executive summary:

The Soil Adsorption Coefficient i.e Koc value of 2-Nonanone was estimated using EPI suite  KOCWIN Program (v2.00) as Koc 90.66 L/kg (log Koc = 1.957)  by means of MCI method at 25 deg.C. This Koc value indicates that the substance 2-Nonanone has a Low sorption to soil and sediment and therefore have moderate migration potential to groundwater.

Description of key information

The Soil Adsorption Coefficient i.e Koc value of 2-Nonanone was estimated using EPI suite  KOCWIN Program (v2.00) as Koc 90.66 L/kg (log Koc = 1.957)  by means of MCI method at 25 deg.C. This Koc value indicates that the substance 2-Nonanone has a Low sorption to soil and sediment and therefore have moderate migration potential to groundwater.

Key value for chemical safety assessment

Koc at 20 °C:
90.66

Additional information

Three different studies from validated predicted databases for adsorption endpoint of target chemical 2-Nonanone (Cas no. 821-55-6) are summarized as followed:

 

First study from prediction report using EPI suite KOCWIN Program (v2.00) indicate The Soil Adsorption Coefficient i.e Koc value of 2-Nonanone was estimated as Koc 90.66 L/kg (log Koc = 1.957) by means of MCI method at 25 deg.C. This Koc value indicates that the substance 2-Nonanone has a Low sorption to soil and sediment and therefore has moderate migration potential to groundwater.

And Chemspider - ACD/PhysChem Suite prediction model indicate the the soil adsorption coefficient i.e Koc value of test substance 2-Nonanone was estimated to be 1462.41(log koc-3.16) at pH 5.5 and pH 7.4 and temp.25 deg.C Koc values at different pH indicates that the substance 2-Nonanone has moderate sorption to soil and sediment and therefore have slow migration potential to groundwater.

Whereas Scifinder database indicate the soil adsorption coefficient i.e Koc value of test substance 2-Nonanone was estimated to be 1040 (Log koc-3.01) at pH 1-10 and temperature 25 deg.C. This Koc value at all range of pH condition indicates that the substance 2-Nonanone has moderate sorption to soil and sediment and therefore have slow migration potential to groundwater.

All predicted values for adsorption is in the range of log Koc 1.957-3.16 (L/kg or dimensionless) conclude the target chemical 2-Nonanone (Cas no. 821-55-6) has moderate mobility in soil/sediment.

[LogKoc: 1.957]

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