Docosane

Water solubility

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2015

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

guideline study with acceptable restrictions

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Deviations:

no

GLP compliance:

no

Other quality assurance:

ISO/IEC 17025 (General requirements for the competence of testing and calibration laboratories)

Type of method:

flask method

Key result

Water solubility:

< 0.5 mg/L

Temp.:

20 °C

pH:

ca. 4.4

Details on results:

The mean value for the water solubilty was determined to be < 0.5 mg/l. The quantification limit is 0.5 mg/l.

Conclusions:

Interpretation of results: slightly soluble (0.1-100 mg/L)

Reference 2

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Justification for type of information:

1. SOFTWARE
EPISuite
2. MODEL (incl. version number)
Version 4.11
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Smiles: C(CCCCCCCCCCCCCCCCCCCC)C
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The estimation methodology of the WATERNT Program (estimation of water solubility by fragments) was initially described in a document prepared for the US EPA (Meylan, 1995).  This document (and the training and validation data sets) can be downloaded from the Internet at: http://esc.syrres.com/interkow/EpiSuiteData.htm
6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]

Qualifier:

no guideline followed

Principles of method if other than guideline:

The value was calculated using WATERNT v 1.01, a subroutine of the computer program EPI SuiteTM version 4.11.

GLP compliance:

no

Type of method:

other: data calculated using a publicly available computer model

Key result

Water solubility:

ca. 0 mg/L

Temp.:

25 °C

pH:

ca. 7

Details on results:

Calculated value = 0.00000031 mg/L at 25 °C

Water Sol (v1.01 est): 3.1061e-007 mg/L

SMILES : C(CCCCCCCCCCCCCCCCCCCC)C

CHEM   :

MOL FOR: C22 H46

MOL WT : 310.61

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

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

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

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

Frag  | 20  |  -CH2-   [aliphatic carbon]              |-0.5370   |-10.7404

Factor|  1  |  Hydrocarbon [unsubst. alkane] correction  |-1.5013   | -1.5013

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  =3.1061e-007

Conclusions:

Interpretation of results: insoluble (< 0.1 mg/L)
The calculated value for water solubility of dihexyl ether is 0.00000031 mg/l.

Executive summary:

The water solubility of docosane was calculated to be 0.00000031 mg/L at 25°C using WaterNT v 1.01, a subroutine of the computer program EPI SuiteTM version 4.11.

Key value for chemical safety assessment

Water solubility:

0 mg/L

at the temperature of:

25 °C

Additional information

The substance was determined according OECD 105. The water solubility was determined to be < 0.5 mg/l (detection limit).

QSAR calculations with an accepted computer model result in a water solubility of 0.00000031 mg/l.