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Environmental fate & pathways

Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption: screening
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
March - April 2009
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 limited documentation / justification
Justification for type of information:
MODEL DESCRIPTION
The Qsar calculation for the adsorption coefficient for the chemical class of ester is:

log10 Koc = 0.49 x log10 Pow + 1.05

where:
Koc = adsorption coefficient
Pow = partition coefficient (log10 Pow = 3.03, the main test material component in the report for Safepharm Laboratories Ltd project number 1158/0056)

APPLICABILITY DOMAIN
- Structural domain: chemical class: esters





Qualifier:
no guideline followed
Principles of method if other than guideline:
The assessment of adsorption coefficient was not possible using the HPLC screening method, Method C19 Adsorption Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 121 of the OECD Guidelines for Testing of Chemicals, 22 January 2001. Therefore, the adsorption coefficient of the test material has been estimated by Quantitative Structure Activity Relationship (QSAR) calculation.
GLP compliance:
no
Type of method:
other: OSAR calculation
Radiolabelling:
no
Type:
Koc
Value:
347
Type:
log Koc
Value:
2.54

The assessment of adsorption coefficient was not possible using the HPLC screening method, Method C19 Adsorption Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 121 of the OECD Guidelines for Testing of Chemicals, 22 January 2001, as investigational work showed that the test material interacted with the stationary phase of the HPLC column and the test material eluted prior to the column dead time.

Validity criteria fulfilled:
not applicable
Remarks:
results based on QSAR Calculation

Description of key information

The adsorption coefficient (Koc) of the test material has been estimated to be 347 with log10 Koc = 2.54, which classifies the substance as medium mobile (McCall et al, 1981*).
* McCall, P.J., Laskowski, D.A., Swann, R.L. and Dishburger, H.J. (1981). Measurement of sorption coefficients of organic chemicals and their use in environmental fate analysis. In: Test Protocols for Environmental Fate and Movement of Toxicants. Proceedings of AOAC Symposium, AOAC, Washington DC

Key value for chemical safety assessment

Koc at 20 °C:
347

Additional information

The assessment of adsorption coefficient was not possible using the HPLC screening method, Method C19 Adsorption Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 121 of the OECD Guidelines for Testing of Chemicals, 22 January 2001, as investigational work showed that the test material interacted with the stationary phase of the HPLC column and the test material eluted prior to the column dead time. Therefore, the adsorption coefficient of the test material has been estimated by Quantitative Structure Activity Relationship (QSAR) calculation.