Registration Dossier
Registration Dossier
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EC number: 609-567-4 | CAS number: 38661-72-2
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- Data waiving:
- study technically not feasible
- Justification for data waiving:
- other:
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- N/A
- 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
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- The water solubility was derived based on the logarithmic octanol water partition coefficient (log P) estimated by KOWWIN (the Log Octanol-Water Partition Coefficient Program, for further details see Section 4.7) using EpiSuite v4_11 (WSKOW v1.42).
Equation Used to Make Water Sol estimate: Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW. - GLP compliance:
- no
- Type of method:
- other: QSAR
- Specific details on test material used for the study:
- SMILES : O=C=NCC1CC(CCC1)CN=C=O
MOL FOR: C10 H14 N2 O2
MOL WT : 194.24 - Key result
- Water solubility:
- 21.09 mg/L
- Conc. based on:
- test mat.
- Temp.:
- 25 °C
- pH:
- ca. 7
- Remarks on result:
- other: Calculated value
- Conclusions:
- By using the estimation program EpiSuite v4_11 (WSKOW v1.42), the water solubility of 1,3-H6XDI is calculated to be 21.09 mg/L at 25°C.
Referenceopen allclose all
Description of key information
The water solubility of the substance was calculated to be 21.09 mg/L at 25°C (calc. from Kow (WSKOW v1.42)).
Key value for chemical safety assessment
- Water solubility:
- 21.09 mg/L
- at the temperature of:
- 25 °C
Additional information
As the substance reacts with water, it is technically not feasible to determine the water solubility experimentally. For risk assessment purposes, the water solubility was estimated by QSAR.
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