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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:
October 2020
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:
QSAR WATERNT
GLP compliance:
no
Type of method:
other: QSAR
Water solubility:
0 mg/L
Temp.:
25 °C
Remarks on result:
other: QSAR

WATERNT Program (v1.01) Results:


===============================


 


Water Sol (v1.01 est): 5.0489e-007 mg/L


 


SMILES : CCCCCCCCCCCCCCCC1C(=O)OC1=CCCCCCCCCCCCCCCC


CHEM   : 2-Oxetanone, 3-C14-16-alkyl 4-C15-17-alkylidene derivs.


MOL FOR: C34 H64 O2


MOL WT : 504.89


-------+-----+--------------------------------------------+----------+---------


TYPE  | NUM |    WATER SOLUBILITY FRAGMENT DESCRIPTION   |  COEFF   |  VALUE


-------+-----+--------------------------------------------+----------+---------


Frag  |  2  |  -CH3    [aliphatic carbon]                |-0.3213   | -0.6425


Frag  | 28  |  -CH2-   [aliphatic carbon]                |-0.5370   |-15.0365


Frag  |  1  |  -CH     [aliphatic carbon]                |-0.5285   | -0.5285


Frag  |  2  |  =CH- or =C<  [olefinc carbon]             |-0.3646   | -0.7292


Frag  |  1  |  -C(=O)O  [ester, aliphatic attach]        | 0.5757   |  0.5757


Const |     |  Equation Constant                         |          |  0.2492


-------+-----+--------------------------------------------+----------+---------


NOTE  |     |  Minimum Solubility (log S = -12.00) Applied!         |


-------+-----+--------------------------------------------+----------+---------


Log Water Sol (moles/L) at 25 dec C  =  -12.0000


Water Solubility (mg/L) at 25 dec C  =5.0489e-007

Conclusions:
The water solubility of the substance is 5E-07 mg/L

Description of key information

The substance is insoluble. The calculated value for a representative structure is 5E-07 mg/L

Key value for chemical safety assessment

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

Additional information

The calculated value is supported by older calculations/data, showing a water solubility far below 1 µg/l.