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Water solubility

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Description of key information

Three major components ranging between 5.37 and 6.56 mg/L each at ambient temperature (QSAR).

Key value for chemical safety assessment

Additional information

Valid QSAR estimations providing values for the major constituents of the test substance, within a mixture, and an GLP experimental preliminary evaluation of the water solubility of the major constituents of the test item, using a flask method according to OECD 105 / EU A6 guidelines, are available.

During the experimental study, the water solubility of the significant components obtained during the experimental preliminary study were determined as follows: peak 1: 5.52 mg/L peak 2: 11.6 mg/L.

In addition, an evaluation of the influence of the loading rate (between 0.1 and 5 g/L) has been reported. The change in loading rate led to the corresponding increase in a single peak which may correspond to a more soluble minor constituent. Otherwise, no significant change in the water solubility of the dominant test item components was observed and the ratio between the two peaks characteristic of the test item, eluting at 18.2 and 18.7 minutes, were approximately similar to the ratio observed in the standard test item.

In this study, no definitive determination of water solubility as detailed within the method guidelines was performed. The influence of initial saturation period on the final solution concentrations was not evaluated. Due to the density, close to water, and due to limitation on apparatus, difficulties on separating the pics, it was chosen to rely on QSAR results. It is for that reason that the data generated has been reported as a preliminary evaluation of water solubility and that this study was considered as supporting study only.

Finally the water solubilities of the three major constituents of the registered substance were predicted by the QSAR calculations as follows:

Constituent 1: 5.37 mg/L,

Constituent 2: 5.63 mg/L,

Constituent 3: 6.56 mg/L.

Considering that constituents 2 and 3 of the registered substance are two isomers, we assume that these two constituents elute in a single peak (peak 2) under the analytical conditions used in the experimental study. Therefore, these results are consistent with the estimated values obtained with the preliminary approach.

As no CSA is required for the tonnage band of concern, no key value was retained (neither sum, nor calculated weighted WSol, nor worst-case).