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Physical & Chemical properties

Water solubility

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Reference
Endpoint:
water solubility
Type of information:
(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:
1. SOFTWARE
EPI-SUITE EPA (USA)

2. MODEL (incl. version number)
MPBPVP v.1.43

3. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The QMRF is available in "Attached justification"

4. APPLICABILITY DOMAIN
The QPRF is available in "Attached justification"

5. ADEQUACY OF THE RESULT
The QPRF is available in "Attached justification"
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
Meylan, W.M. P.H. Howard and R.S. Boethling. 1996. Improved method for estimating water solubility from octanol/water partition coefficient. Environ. Toxicol. Chem. 15: 100-106.
GLP compliance:
no
Type of method:
other: estimated by calculation
Specific details on test material used for the study:
SMILES: Nc1cc(ccc1O)S(=O)(=O)O
Key result
Water solubility:
76 510 mg/L
Conc. based on:
test mat.
Temp.:
25 °C
Remarks on result:
other: QSAR predicted value
Details on results:
Water solubility = 7.651e+064 mg/L at 25 ºC

WSKOW v1.42. predicted that the test item has a Water solubility = 7.651e+04 mg/L at 25 ºC

Conclusions:
The estimated water solubility is 7.651e+04 mg/l at 25 ºC (EPI-Suite, WSKOW v1.42).
Executive summary:

The estimated water solubility is 7.651e+04 mg/l at 25 ºC (EPI-Suite, WSKOW v1.42).

Description of key information

Key study: Internationally accepted calculation method, EPI-Suite EPA (USA). The estimated water solubility is 7.651E+04 mg/l at 25 ºC (EPI-Suite, WSKOW v1.42).

Key value for chemical safety assessment

Water solubility:
76 510 mg/L
at the temperature of:
25 °C

Additional information