Cyclohexane, 1,3-bis(isocyanatomethyl)-

Water solubility

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

water solubility

Data waiving:

study technically not feasible

Justification for data waiving:

other:

Reference 2

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.