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Physical & Chemical properties

Water solubility

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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.

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.