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Water solubility

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Reference
Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
January 2019
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
EPISuite 4.11
2. MODEL (incl. version number)
WSKOW v1.42
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
A journal article that describes the methodology is also available (Meylan et al., 1996). The WSKOWWIN program estimates the water solubility of an organic compound using the compounds log octanol-water partition coefficient (log Kow). A brief description is given below.

Data Collection
A database of more than 8400 compounds with reliably measured log Kow values had already been compiled from available sources. Most experimental values were taken from a "star-list" compilation of Hansch and Leo (1985) that had already been critically evaluated (see also Hansch et al, 1995) or an extensive compilation by Sangster (1993) that includes many "recommended" values based upon critical evaluation.  Other log Kow values were taken from sources located through the Environmental Fate Data Base (EFDB) system (Howard et al, 1982, 1986).  A few values were taken from Section 4a, 8d, and 8e submissions the to U.S. EPA under the Toxic Substances Control Act (see http://www.syrres.com/esc/tscats_info.htm).
Water solubilities were collected from the AQUASOL dATAbASETM of the University of Arizona (Yalkowsky and Dannenfelser, 1990), Syracuse Research Corporation's PHYSPROP© Database (SRC,1994), and sources located through the Environmental Fate Data Base (EFDB) system (Howard et al, 1982, 1986). Water solubilities were primarily constrained to the 20-25oC temperature range with 25oC being preferred.
Melting points were collected from sources such as AQUASOL dATAbASETM,  PHYSPROP©, and EDFB as well as the Handbook of Chemistry and Physics (Lide, 1990) and the Aldrich Catalog (Aldrich, 1992).

 
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
A complete description of the estimation methodology used by WSKOWWIN is available in two documents prepared for the U.S. Environmental Protection Agency, Office of Pollution Prevention and Toxics (Meylan and Howard, 1994a,b).
GLP compliance:
no
Type of method:
other: QSAR
Specific details on test material used for the study:
CAS Number: 245115-82-6
SMILES : CCCCCCCCCCCCC(CCCCCCCCCC)COC(=O)c1ccc(c(c1)C(=O)OCC(CCCCCCCCCC)CCCCCCCCCCCC)C(=O)OCC(CCCCCCCCCC)CCCCCCCCCCCC
CHEM : Tris(2-decyltetradecyl) 1,2,4-benzenetricarboxylate
MOL FOR: C81 H150 O6
MOL WT : 1220.10
Key result
Water solubility:
< 1 µg/L
Temp.:
25 °C
Remarks on result:
other: 9.333 E-33 mg/L
Details on results:
Water Solubility Estimate from Log Kow (WSKOW v1.42): Water Solubility at 25 deg C (mg/L): 9.333e-033
Executive summary:

WSKOW predicted that Tris(2-decyltetradecyl) 1,2,4-benzenetricarboxylate has a Water Solubility at 25 °C: 9.333e-033 mg/L

Tris(2-decyltetradecyl) 1,2,4-benzenetricarboxylate is a similar substance in the registered subststance.

Description of key information

The water solubility at 25 °C was predicted based on a representative structure as 9.333e-033 mg/L. Based on the molecular size and composition the registered substance and its isomers can be considered as poorly soluble.

Key value for chemical safety assessment

Water solubility:
0 mg/L
at the temperature of:
25 °C

Additional information

WSKOW predicted that Tris(2-decyltetradecyl) 1,2,4-benzenetricarboxylate has a Water Solubility at 25 °C: 9.333e-033 mg/L

Tris(2-decyltetradecyl) 1,2,4-benzenetricarboxylate is a representative structure of the registered subststance.