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EC number: 453-570-1
CAS number: 540734-22-3
Weight of Evidence approach, geometric mean of experimental and QSAR results:log Koc = 2.80Koc = 624 L/Kg
One experimental study and two QSARs are
available, in a weight of evidence approach, to determine the adsorption
coefficient of the substance.
The experimental study was performed
according to OECD Guideline 121 (HPLC screening method) with GLP
statement. The result shows a log Koc (adsorption coefficient) at 2.80,
equivalent to a Koc at 625. This study is considered as not valid
because the test substance was not dissolved in the mobile phase. The
test substance was dissolved in acetonitrile while the reference
substances were dissolved in methanol. However, this study is considered
in a weight of evidence approach because the result is similar to QSAR
The two valid QSAR are recommended
by the ECHA guidance document on information requirements. The first
model is KOCWIN v2.00, available from the US EPA. The adsorption
coefficient (Koc) was estimated to be 265.4 L/kg (log Koc = 2.424) and
1066 L/kg (log Koc = 3.0278), calculated from the MCI and log Kow
methodologies respectively, using an experimental log Kow value at 3.92.
The second model is TGD (2003). Based on the chemical class of ester,
the estimated adsorption coefficient of the substance is 935 L/kg (log
Koc = 2.9708), with an experimental log Kow at 3.92.
conclusion, the log Koc of the substance is estimated to be 2.80,
corresponding to a Koc at 624 L/kg (geometric mean of experimental and
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