Registration Dossier
Registration Dossier
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EC number: 200-890-2 | CAS number: 75-66-1
Water solubility
Administrative data
Link to relevant study record(s)
Description of key information
The solubility of 2-methylpropane-2-thiol after 24 hours was 1470 mg/L at 20 +/- 1°C, which indicates that it is soluble.
Key value for chemical safety assessment
- Water solubility:
- 1.47 g/L
- at the temperature of:
- 25 °C
Additional information
Kendall (1999) is a GLP compliant study following methodology developed at Wildlife International Ltd. The method is adequately described and follows sound scientific principles. Samples are diluted with 50% acetonitrile: 50% pure water and analysed using HPLC. The study is considered reliable and suitable for use for this endpoint.
The water solubility of 2 -methylpropane-2 -thiol has been estimated using the WaterNT QSAR, which is an appropriate technique and is suitable for this endpoint. The WaterNT model divides the substance by structure into 'fragments' of atoms or functional groups and uses the total of the coefficients assigned to each of these ‘fragments’ within the substance to estimate the solubility. Though there is no applicability domain for this model, the substance falls within the molecular weight and water solubility of the training set and other substances with an -SH functional group are included in the training set.
This is supported by the WSKowWin estimated water solubility. The use of a QSAR to predict the water solubility is an appropriate technique and is suitable as a supporting study. The model used a training set to fit standard linear regressions of the water solubility of 1450 compounds to their log Kow and molecular weight. No applicability domain has been set for the model, but the substance falls within the molecular weight and Kow range of the training set and other substances with an -SH functional group are included in the training set.
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