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Diss Factsheets

Physical & Chemical properties

Water solubility

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Administrative data

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, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
The water solubility of the test item could not be performed using a procedure designed to be compatible with Method A.6 Water Solubility of Commission Regulation (EC) No 440/2008 of 30 May 2008, Method 105 of the OECD Guidelines for Testing of Chemicals, 27 July 1995 and Method 830.7840 of the OCSPP Guidelines due to the surface active nature of the test item. The test item formed a dispersion in water, which could not be cleaned-up by centrifugation or filtration techniques. It was therefore considered that testing for water solubility was not feasible.
Qualifier:
no guideline followed
Principles of method if other than guideline:
An estimation of the water solubility of the test item individual constituents was performed using the specialized software WSKOW, version 1.42, September 2010, © 2000, US Environmental Protection Agency.
GLP compliance:
no
Type of method:
other: WSKOW
Key result
Water solubility:
ca. 0 g/L
Remarks on result:
other: temperature/pH not relevant for calculated value

Constituent Estimated water solubility (g/L) 

 SMILES : CCCCCCCCCCCCCCCCCC(=O)NCCN(H) (C)CCNCC(=O)CCCCCCCCCCCCCCCCC

CHEM

MOL FOR: C42 H86 N3 02

MOL WT : 6 6 5 . 1 7

1.6 x 10-12

SMILES : CCCCCCCCCCCCCCCCCCl=NCCNl(H) (C)CCNC(=O)CCCCCCCCCCCCCCCCC

CHEM

MOL FOR: C41 H83 N3 01

MOL WT : 634.14

 
 1.1 x 10-14

SMILES : COS(•O) (=0) (0)

CHEM

MOL FOR: Cl H4 04 Sl

MOL WT : 112.1

 1 x 103

Conclusions:
Undertaking estimation of the water solubility of two representative constituents using the specialised software WSKOW, version 1.42, resulted in an estimated water solubility 1.6 x 10-12 and 1.1 x 10-14 and an estimated water solubility of the methyl sulphate component of 1 x 103.
Executive summary:

The water solubility of the test item could not be performed using a procedure designed to be compatible with Method A.6 Water Solubility of Commission Regulation (EC) No 440/2008 of 30 May 2008, Method 105 of the OECD Guidelines for Testing of Chemicals, 27 July 1995 and Method 830.7840 of the OCSPP Guidelines. The test item formed a dispersion in water, which could not be cleaned-up by centrifugation or filtration techniques. It was therefore considered that testing for water solubility was not feasible. An estimation of the water solubility of the test item individual constituents was performed using the specialized software WSKOW, version 1.42, September 2010, © 2000, US Environmental Protection Agency. This provided an estimated water solubility 1.6 x 10-12 and 1.1 x 10-14 and an estimated water solubility of the methyl sulphate component of 1 x 103.

Description of key information

The water solubility of the test item could not be performed using a procedure designed to be compatible with Method A.6 Water Solubility of Commission Regulation (EC) No 440/2008 of 30 May 2008, Method 105 of the OECD Guidelines for Testing of Chemicals, 27 July 1995 and Method 830.7840 of the OCSPP Guidelines. This was due to the following reason:

The test item formed a dispersion in water, which could not be cleaned-up by centrifugation or filtration techniques. It was therefore considered that testing for water solubility was not feasible.

An estimation of the water solubility of the test item individual constituents was performed using the specialized software WSKOW, version 1.42, September 2010, © 2000, US Environmental Protection Agency. This provided an estimated water solubility 1.6 x 10-12 and 1.1 x 10-14 and an estimated water solubility of the methyl sulphate component of 1 x 103. The value for the amine component has been taken as representative.

Key value for chemical safety assessment

Water solubility:
0 g/L
at the temperature of:
20 °C

Additional information