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EC number: 231-034-6 | CAS number: 7417-99-4
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Remarks:
- Internationally accepted method, EPI-Suite, EPA (USA)
- 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.
- Specific details on test material used for the study:
- SMILES: N1(C(=O)Nc2ccc(Cc3ccc(NC(=O)N4CC4)cc3)cc2)CC1
- Key result
- Water solubility:
- 47.59 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR predicted value
- Conclusions:
- The calculated water solubility is 47.59 mg/L at 25ºC (EPI-Suite, EPA USA/WSKOW v1.42).
- Executive summary:
The calculated water solublity at 25ºC of the test substance is 47.59 mg/L (EPI-Suite, EPA USA/WSKOW v1.42).
Reference
WSKOW predicted that the test substance has a water solubility of 47.59 mg/L at 25ºC.
Description of key information
Key study. EPI-Suite, WSKOW v1.42 The calculated value of water solubility for the test substance is 47.59 mg/L at 25ºC.
Key value for chemical safety assessment
- Water solubility:
- 47.59 mg/L
- at the temperature of:
- 25 °C
Additional information
Key study: The water solubility of the test substance was determined by using EPI-Suite, WSKOW v1.42. The calculated value was 47.59 mg/L at 25ºC.
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