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Water solubility

Link to relevant study record(s)

Reference

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

Justification for type of information:

1. SOFTWARE EPI-SUITE EPA (USA) v 4.11
2. MODEL (incl. version number) WSKOW v1.42
3. SMILES C1CCN(C(=O)C1)c2ccc(cc2)N3CCC=C(C3(=O))N4CCOCC4
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL The QMRF is available in "Attached justification".
5. APPLICABILITY DOMAIN The QPRF is available in “Attached justification”.
6. 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.

Type of method:

other: estimated by calculation

Specific details on test material used for the study:

SMILES: C1CCN(C(=O)C1)c2ccc(cc2)N3CCC=C(C3(=O))N4CCOCC4

Key result

Water solubility:

787.4 mg/L

Remarks on result:

other: log Kow used: 1.01 (expkow database) (WSKOW v1.42)

WSKOW v1.42 predicted that the substance has a water solubility= 787.4 mg/L at 25ºC. Log Pow used: 1.01.

Conclusions:

The water solubility of the test item is 787.4 mg/L at 25ºC (Log Pow used= 1.01). (EPISUITE, WSKOW v1.42).

Executive summary:

According to EPISUITE model WSKOW v1.42, the water solubility of the test item is 787.4 mg/L at 25 ºC and the log Pow used is 1.01.

Key value for chemical safety assessment

Water solubility:

787.4 mg/L

at the temperature of:

25 °C