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Environmental fate & pathways

Adsorption / desorption

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Link to relevant study record(s)

Reference
Endpoint:
adsorption / desorption: screening
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
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:
QSAR prediction
Principles of method if other than guideline:
Calculated usind PCKOC Program v. 2.00 of EPI-Suite software as well as according to Sabljic (1995) and Gerstl (1990).
The calculation of PCKOC program is based upon the molecule structure using the molecular connectivity method.
The calculation according to Sabljic (1995, QASR Modelling of Soil Sorption. Improvements and Systematics of logKoc vs. logKow Correlations. Chemosphere, Vol. 31, pp. 4498-4514) is based on a statistical relationships between Koc and the octanol/water partition coefficient.
The calculation according to Gerstl (1990, Estimation of Organic Chemical Sorption by Soils, Journal of Contaminant Hydrology, 6, pp. 357-375) is based on a statistical relationships between Koc and the octanol/water partition coefficient.

GLP compliance:
no
Type of method:
other: Estimation
Media:
soil
Radiolabelling:
no
Key result
Sample No.:
#3
Type:
Koc
Value:
27.4 L/kg
Remarks on result:
other: Result calculated with PCKOC v. 2.00
Key result
Sample No.:
#2
Type:
Koc
Value:
88 L/kg
Remarks on result:
other: Result calculated with Gerstl calculation and logKow = 1.89 (EPIWIN)
Key result
Sample No.:
#1
Type:
Koc
Value:
105 L/kg
Remarks on result:
other: Result calculated with Sabljic calculation and logKow = 1.89 (EPIWIN)































 Koc (L/kg)Calculation according to Substance class Equation Input parameter (Reference)
 105 Sabljic (1995) anilines logKoc = 0.62 logKow + 0.85 logKow = 1.89 (EPIWIN)
 88 Gerstl (1990) all compounds logKoc = 0.679 logKow + 0.663 logKow = 1.89 (EPIWIN)
 27.4 PCKOC v. 2.00 ./. molecular connectivity method ./.
Conclusions:
The Soil Adsorption Coefficient (Koc) of cyclohex-3-ene-1-carbaldehyde were calculated at 27.4 L/kg by PCKOC v. 2.00 and 105 L/kg by Sabljic (1995) and 88 L/kg by Gerstl (1990).
Executive summary:

The Soil Adsorption Coefficient (Koc) of cyclohex-3-ene-1-carbaldehyde were calculated at 27.4 L/kg by PCKOC v. 2.00 and 105 L/kg by Sabljic (1995) and 88 L/kg by Gerstl (1990).

Description of key information

The Soil Adsorption Coefficient (Koc) of cyclohex-3-ene-1-carbaldehyde were calculated at 27.4 L/kg by PCKOC v. 2.00 and 105 L/kg by Sabljic (1995) and 88 L/kg by Gerstl (1990).

Key value for chemical safety assessment

Koc at 20 °C:
27.4

Additional information