Registration Dossier
Registration Dossier
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EC number: 200-861-4 | CAS number: 75-33-2
Water solubility
Administrative data
Link to relevant study record(s)
Description of key information
The water solubility of propane-2-thiol of 1.9 g/L has been read across from propane-1-thiol. The water solubility of propane-2-thiol using WaterNT is 3738.3 mg/L at 25°C. This is supported by a water solubility estimate using the Kow method of WSKow of 4835 mg/L at 25°C.
Key value for chemical safety assessment
- Water solubility:
- 1.9 g/L
- at the temperature of:
- 25 °C
Additional information
The water solubility of propane-2 -thiol has been read across from propane-1 -thiol. No information on the primary source of this data or the methods used is available. However, this information is taken from an internationally peer-reviewed chemical safety cards and so can be considered reliable and suitable for use as the key study for this endpoint.
The water solubility of propane-2 -thiol has been also estimated using 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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