Registration Dossier

Physical & Chemical properties

Water solubility

Currently viewing:

Administrative data

Link to relevant study record(s)

Reference
Endpoint:
water solubility
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
data is from modelling database
Reference:
Composition 0
Qualifier:
according to
Guideline:
other: estimated data
Principles of method if other than guideline:
WSKOW v1.42 was used to estimate the water solubility of Nicotine sulphate
GLP compliance:
not specified
Type of method:
other: estimated data
Test material information:
Composition 1
Specific details on test material used for the study:
- Name of test material : Nicotine sulphate
- IUPAC name : 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine; sulfuric acid
- Molecular formula : C10H16N2O4S
- Molecular weight : 422.547 g/mol
- Smiles notation : CN1CCC[C@H]1c2cccnc2.CN 3CCC[C@H]3c4cccnc4.OS(=O)(=O)O
- InChl : 1S/2C10H14N2.H2O4S/c2* 1-12-7-3-5-10(12)9-4-2-6-11-8-9;1-5(2,3)4/h2*2,4,6,8,10H,3 ,5,7H2,1H3;(H2,1,2,3,4)/t2*10-;/m00./s1
- Substance type : Organic
- Physical state : Solid
Key result
Water solubility:
10 300 mg/L
Conc. based on:
test mat.
Temp.:
25 °C
Remarks on result:
other: Estimated data
Conclusions:
The estimated water solubility of nicotine sulphate at 25 deg C was 10300 mg/l.
Executive summary:

WSKOW v1.42 was used to estimate the water solubility of nicotine sulphate.

The estimated water solubility of nicotine sulphate at 25 deg C was 10300 mg/l.

Based on the estimated value, nicotine sulphate was very soluble in water.

Description of key information

The estimated water solubility of nicotine sulphate at 25 deg C was 10300 mg/l.

Key value for chemical safety assessment

Water solubility:
10 300 mg/L
at the temperature of:
25 °C

Additional information

WSKOW v1.42 was used to estimate the water solubility of nicotine sulphate.

The estimated water solubility of nicotine sulphate at 25 deg C was 10300 mg/l.

Based on the estimated value, nicotine sulphate was very soluble in water.