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Environmental fate & pathways

Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption: screening
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
Study period:
not appropriate
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
calculation of Koc by EpiSuite (v4.11) based on measured Kow and substance structure
Qualifier:
no guideline available
Principles of method if other than guideline:
log(Kow) for palladium(II) d(4-oxopent-2-en-2-oate) is detemined at 2.60 (Winkler, 2015).
Starting from this value and the molecular structure of palladium(II) d(4-oxopent-2-en-2-oate) (SMILES notation used: O(C(C)=CC(C)=O)[Pd]OC(C)=CC(C)=O (https://www.chemicalbook.com/CAS/mol/14024-61-4.mol, accessed 7 Sept 2020 ), the Koc value of the substance is calculated using EpiSuite v4.11.
GLP compliance:
no
Type of method:
other: calculation using EpiSuite v4.11
Computational methods:
The partition coefficient of Palladium (II) di(4-oxopent-2 -en-2-oate) was determined using the HPLC method as described in the European Commission Regulation (EC) No. 440/2008 in a GLP compliant study (Winkler, 2015). The log Kow was determined as 2.6 (at 25°C). This value was used as input parameter for the EpiSuite model.
The SMILES notation of Palladium (II) di(4-oxopent-2 -en-2-oate) as been copied into the model from https://www.chemicalbook.com/CAS/mol/14024-61-4.mol (accessed 7 Sept 2020) as O(C(C)=CC(C)=O)[Pd]OC(C)=CC(C)=O
The assessment was performed 7 September 2020. The estimated Koc value is 568.1 L/kg (using Kow method), corresponding to a log Koc of 2.754 (cfr EpiSuite output file Annex 1). This value is used further in the assessment of this substance.
Key result
Type:
Koc
Value:
568.1 L/kg
Temp.:
25 °C
Conclusions:
The Koc value of palladium(II) d(4-oxopent-2-en-2-oate) is calculated as 568.1 L/kg (log(Koc)=2.754).
Executive summary:

The Koc value of palladium(II) d(4-oxopent-2-en-2-oate) is calculated using EpiSuite v4.11 as 568.1 L/kg (log(Koc)=2.754).

Description of key information

A measured Kow value is available for the substance (Kow= 398.1; Winkler 2015). Including this value into the EpiSuite model gives a Koc estimate of 568.1 and this value Koc= 568.1 will be used further. The Kd(sed)value becomes then 28.41 and the  Kd(soil)value becomes then 11.4  

Key value for chemical safety assessment

Koc at 20 °C:
568.1

Other adsorption coefficients

Type:
log Kp (solids-water in soil)
Value in L/kg:
1.057
at the temperature of:
25 °C

Other adsorption coefficients

Type:
log Kp (solids-water in suspended matter)
Value in L/kg:
1.453
at the temperature of:
25 °C

Additional information