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Water solubility

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Endpoint:
water solubility
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
key study
Study period:
November 2013
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: see 'Remark'
Remarks:
Validated QSAR calculation method, using EPIWIN suite, model WSKOW v1.42. A validated QPRF is attached. The substance is recognised as part of the rulebase utilised by the EPI Suite model data set, and is in model Applicability Domain. Further details can be found within the appended report below or at http://www.epa.gov/oppt/exposure/pubs/episuite.htm. This system is recognised in ECHA Guidance document CHAPTER R.6 – QSARS AND GROUPING OF CHEMICALS, Pg 47
Qualifier:
no guideline followed
Principles of method if other than guideline:
The substance is a hydrocarbon UVCB. Standard tests for water solubility are intended for single substances and are not appropriate for this complex substance. It is unlikely that a study result would give anything other than a “less than” limit value. This endpoint is therefore characterized using quantitative structure property relationships for representative hydrocarbon structures that could be present within this UVCB substance. 70 proposed molecules are assessed, in order to provide a suitable range of likely values associated with the substance. Details on the WSKOWWIN programme are detailed below under "methods".
GLP compliance:
no
Type of method:
other: QSAR evaluation using US EPA On-Line EPI Suite™ WSKOW v1.42 model
Water solubility:
>= 0 - <= 0.004 mg/L
Temp.:
25 °C
pH:
7
Remarks on result:
other: Calculated range of values using EPIWIN WSKOW v1.42.
Details on results:
Results estimated using the US EPA On-Line EPI Suite™ WSKOW v1.42 model indicate that the substance is insoluble, with water solubilities much lower than 0.1 mg/l. This is expected, given the nature of the substance as a white oil. Tabulated data of all isomers assessed and associated results is provided below for information.

Tabulated data from evaluation of various potential structures present in NovaSpec 450 Base Oil

Derivation

SMILES Code

Molecular Formula

MW

Water Solubility (mg/l) calculated usingWSKOW v1.42

1

M

CC(C)CCCC(C)CCCC(C)CC

C15H32

212.41

0.004421

2

M-C8

CC(C)C(CCC(C)CCCC(C)CC)C(CC)CCCCC

C23H48

324.63

6.07E-07

3

M-C10

CC(C)C(CCC(C)CCCC(C)CC)C(CCCC)CCCCC

C25H52

338.65

5.97E-08

4

M-C12

CC(C)C(CCC(C)CCCC(C)CC)C(CCCCC)CCCCCC

C27H56

380.73

5.84E-09

5

M-C14

CC(C)C(CCC(C)CCCC(C)CC)C(CCCCCCCC)CCCCC

C29H60

408.79

5.68E-10

6

M-C16

CC(C)C(CCC(C)CCCC(C)CC)C(CCCCCCCCCC)CCCCC

C31H64

436.84

5.50E-11

7

M-C8

CCC(CCCCC)C(CCC(C)C)C(C)CCCC(C)CC

C23H48

324.63

6.07E-07

8

M-C8

CCC(CCCCC)C(CCC(C)CC)C(C)CCCC(C)C

C23H48

324.63

6.07E-07

9

M-C10

CC(CCCC(C)CCCC(C)CC)CC(CCCCC)CCCC

C25H52

338.65

5.17E-08

10

M-C10

CC(CCCC(C)CC)C(CCC(C)C)C(CCCCC)CCCCCC

C25H52

338.65

5.84E-09

11

M-C12

CC(CCCC(C)CC)C(CCC(C)C)C(CCCCC)CCCCCC

C27H56

380.73

5.84E-09

12

M-C12

CC(CCCC(C)C)C(CCC(C)CC)C(CCCCCC)CCCCC

C27H56

380.73

5.84E-09

13

M-C12

CC(CC)C(CCC(C)CCCC(C)C)C(CCCCC)CCCCCC

C27H56

380.73

5.84E-09

14

M-C12

CC(CCCC(C)C)C(CCC(C)CC)C(CCCC)CCCCCCC

C27H56

380.73

5.84E-09

15

M-C14

CC(CC(CCCCCC)CCCCCCC)CCCC(C)CCCC(C)CC

C29H60

408.79

4.91E-10

16

M-C14

CC(CCCC(C)CC)C(CCC(C)C)C(CCCCC)CCCCCCCC

C29H60

408.79

5.68E-10

17

M-C14

CC(CC)C(CCC(C)CCCC(C)C)C(CCCCC)CCCCCCCC

C29H60

408.79

5.68E-10

18

M-C14

CC(CCCC(C)CC)C(CCC(C)C)C(CCCCCCCCC)CCCC

C29H60

408.79

5.68E-10

19

M-C14

CC(CCCC(C)C)C(CCC(C)CC)C(CCCCCCC)CCCCCC

C29H60

408.79

5.68E-10

20

M-C16

CC(CCCC(C)CCCC(C)CC)CC(CCCCCCCC)CCCCCCC

C31H64

436.84

4.76E-11

21

M-C16

CC(C)CCC(C(CCCCCCCC)CCCCCCC)C(C)CCCC(C)CC

C31H64

436.84

5.50E-11

22

M-C16

CC(C)C(CCCCCCCCCCCCCCCC)CCC(C)CCCC(C)CC

C31H64

436.84

4.76E-11

23

M-Farn

CC(CC(CCC(C)CCCC(C)CC)C(C)C)CCCC(C)CCCC(C)CC

C30H62

422.81

2.36E-10

24

M-Farn

CC(C)CCCC(CCCC(C)CC)CC(CCC(C)CC)C(C)CCCC(C)C

C30H62

422.81

2.36E-10

25

M-Farn-C8

CC(C)CCCC(C)CCC(CC(CCCC(C)CC)CCC(C(CC)CCCCC)C(C)C)C(C)CC

C38H78

535.03

2.68E-14

26

M-Farn-C8

CC(CCCC(C)CCCC(C)CCCC(C)CCCC(C)CC)C(CCC(C)C)CCCCCCCC

C38H78

535.03

2.01E-14

27

M-Farn-C10

CC(C)CCCC(C)CCC(CC(CCCC(C)C(CCC(C)C)C(CCCCCCC)CC)CC)C(C)CC

C40H82

563.08

2.56E-15

28

M-Farn-C12

CC(CCCC(C)C)C(CCC(CC(CCC(C)CCCC(C)C)C(C)CC)CC)C(CCCCC)CCCCCC

C42H86

591.13

2.43E-16

29

M-Farn-C14

CC(C)C(CCC(C)CCCC(C)CC)C(CC(C)CCCC(C)CC)C(C(C)C)C(CCCC)CCCCCCCCC

C44H90

619.18

2.66E-17

30

M-Farn-C16

CC(CC(CCCC)CCCCCCCCCCC)CCCC(CCCC(C)CC)CC(CCC(C)C)C(C)CCCC(C)CC

C46H94

647.24

1.89E-18

31

M-C8-C12

CCCCCC(CC(CC)CCCC(C)C(CCC(C)C)C(CCCCC)CC)CCCCCC

C35H72

492.95

5.88E-13

32

M-C8-C14

CCCC(CCCCCCCCCC)CC(CCC(CCCCCCCC)C(C)C)CCCC(C)CC

C37H76

520.99

4.87E-14

33

M-C8-C16

CC(CCCC(C)CC)CCCC(CCCCCCCCC)CC(CCCC)CCCCCCCCCCC

C39H80

549.05

4.02E-15

34

M-C10-C8

CCCCC(CCCCC)C(CCC(CC(C)CCCCCC)CCCC(C)CC)C(C)C

C33H68

464.89

6.12E-12

35

M-C10-C12

CCC(CCCCCCC)C(CCC(C)CC)C(C)CCCC(C)CC(CCCCCC)CCCCC

C37H76

520.99

5.63E-14

36

M-C10-C16

CCC(CCCCCCC)C(CCC(C)CC)C(C)CCCC(C)CC(CCCCC)CCCCCCCCCC

C41H84

577.11

5.11E-16

37

M-C12-C8

CC(CCCCCC)CC(CC)CCCC(C)C(CCC(C)C)C(CCCCC)CCCCCC

C35H72

492.95

5.88E-13

38

M-C12-C14

CC(CC(CCCCCCCC)CCCCC)CCC(C(CCCCC)CCCCCC)C(C)CCCC(C)CC

C41H84

577.11

5.11E-16

39

M-C12-C16

CCCCCC(CC(CCCC(C)CC)CCCC(C)CCCCCCCCCCCCC)CCCCCCCCCC

C43H88

605.16

3.64E-17

40

M-C14-C8

CC(C)C(CCC(CCCC(C)CC)CC(C)CCCCCC)C(CCCCC)CCCCCCCC

C37H76

520.99

5.63E-14

41

M-C14-C10

CCCCC(CCCCCCCCC)C(CCC(C)CC)C(CC(C)CCCCCCCC)CCCC(C)C

C39H80

549.05

5.37E-15

42

M-C14-C16

CCCCCCCCCCCC(CCCC)CC(CCCC(C)CC)CCCC(C)CC(CCCCCCCC)CCCCC

C45H92

633.21

3.98E-18

43

M-C16-C8

CC(C)C(CCC(CC(C)CCCCCC)CCCC(C)CC)C(CCCCCCCCCC)CCCCC

C39H80

549.05

5.37E-15

44

M-C16-C16

CC(CC(CCCCCCCCCC)CCCCC)C(CCC(C)CCCC(C)CC)CCCCCCCCCCCCCCCC

C47H96

661.26

3.77E-19

45

M-Farn-Farn (Deriv 1)

CC(C)CCCC(C)CCCC(CC)CC(CCC(C)CC)C(C)CCCC(C)CC(CCC(C)CC)C(C)CCCC(C)C

C45H92

633.21

9.47E-18

46

M-Farn-Farn (Deriv 2)

CC(CCCC(C)CCCC(C)CCCC(C)CC)C(CC(C)CCCC(C)CCCC(C)CC)CCC(C)CCCC(C)C

C45H92

633.21

8.20E-18

47

M-Farn-Farn (Deriv 3)

CC(CC(CCC(C)CCCC(C)CC)C(C)CC(CCC(C)CCCC(C)CC)C(C)C)CCCC(C)CCCC(C)CC

C45H92

633.21

9.47E-18

48

M-C8-C8-C8

CC(C)C(CCC(CC(C)CCCCCC)CCC(CCCCCCCC)C(C)CC)C(CC)CCCCC

C39H80

549.05

6.20E-15

49

M-C10-C10-C10

CC(CC(CC(C)CC)CCCCCCCCCC)C(CCCCCCCCCC)CCC(C)CCCCCCCCCCC

C45H92

633.21

3.98E-18

50

M-C12-C12-C12

CC(C(C)CCCC(CCCC(C)CC(C)CCCCCCCCCC)CC(C)CCCCCCCCCC)C(CCCCCC)CCCCC

C51H104

717.37

4.47E-21

51

M-C14-C14-C14

CCCCCC(CC(CCCC(C)C(CCC(C)CCCCCCCCCCCCCCC)C(CCCCCCCC)CCCCC)CC)CCCCCCCC

C57H116

801.53

3.21E-24

52

M-C16-C16-C16

CCCCCCCCCC(CC(CCCC(C)C(CCCCCCCCCCCCCCCC)CCC(C)CC(CCCCCCC)CCCCCCCC)CC)CCCCCC

C63H128

885.69

2.64E-27

53

M-Farn-Farn-C8

CC(CCCC(CC(CCCCC)CC)C(CCC(C)C)C(CCC(C)C)C(C)CCCC(C)CC)CCCC(CCCC(C)C)CCCC(C)CC

C53H108

745.42

8.67E-22

54

M-Farn-Farn-C10

CC(CCCC(C)CC(CC(CC(C)CCCC(C)CCCC(C)CC)C(C)C(C)CCCCCCCCCC)C(C)CCCC(C)C)CCCC(C)CC

C55H112

773.48

8.15E-23

55

M-Farn-Farn-C12

CC(CCCC(C)C)C(CCC(C)CC)CC(CCCC(C)CCC(CC(C)CCCC(C)CCCC(C)CC)C(C)CC)CC(CCCCCC)CCCCC

C57H116

801.53

7.65E-24

56

M-Farn-Farn-C14

CC(CC(CCC(C)CCC(CCCC(C)C)CCCC(C)CC)C(C)CCCC(C)CC)C(CCC(C)CCCC(C)CC)C(CCCCCCC)CCCCCC

C59H120

829.58

7.17E-25

57

M-Farn-Farn-C16

CC(C)CCCC(CCCC(C)CC)CCC(CCCC(C)CCC(CCCCCCCCC)CCCCCC)C(CC(CCCC(C)CC)CCCC(C)C)CCC(C)C

C61H124

857.64

5.81E-26

58

M-Farn-C8-C10

CC(CCCC(C)CC)CCCC(C)CCC(CCCC(C)CCCC(C)C(C)CCCCCCCCCC)CCCCCCCCC

C48H98

647.24

1.55E-19

59

M-Farn-C10-C14

CC(CCCC(C)CC)CCCC(CCC(CCCC(C)CCCC(C)CCCCCCCCCCC)CC)CC(CCCC)CCCCCCCCC

C54H110

759.45

1.29E-22

60

M-Farn-C14-C16

CCCCCCCCC(CCCCC)C(CCC(C)C)C(C)CCCC(CCC(CC)C(CCC(C)CCCC(C)C)C(CCCCCCC)CCCCCCCC)CC

C60H112

843.61

1.64E-25

61

M-Farn-C16-C16

CC(CCCC(C)CC)C(CCC(C)CCC(CC(CC)CCCCCCCCCCCCC)CCCC(C)CCCC(C)CC)CCCCCCCCCCCCCCCC

C62H126

871.66

1.15E-26

62

M-Farn-C8-C16

CCCC(CCCC)C(CCC(C)CC)C(CCC(CCCC(C)CC)CCCC(C)CC(CCCCCCCCCC)CCCCC)CCCC(C)C

C54H110

759.45

1.72E-22

63

M-C8-C10-C12

CC(CCCC(C)CCCC(CC(CCCCC)CC)C(C)C(CC)CCCCCCC)CCCCCCCCCCCCC

C45H92

633.21

4.60E-18

64

M-C12-C14-C16

CCCCC(CC(CCCC(C)C(C)C(CCCCCC)CCCCCCCCC)CCCC(C)CCCCCCCCCCCCC)CCCCCCCCC

C57H116

801.53

3.21E-24

65

M-C8-C12-C16

CC(C(CC(C)CCCCCCCCCC)CCCC(C)CCCC(C)CC(CCCCCCCC)CCCCCCC)C(CCCCC)CC

C51H104

717.37

4.47E-21

66

M-C10-C12-C14

CCCCC(CCCCCCC)C(CCC(C)CCC(CCCCC)CCCC)C(C)CCCC(C)CC(CCCCCC)CCCCCCC

C51H104

717.37

4.47E-21

67

M-C8-C14-C16

CC(CCC(CCCCCCCC)C(C)CCCC(C)CCC(C)CCCCCCCCCCCC)CC(CCCCCCCCC)CCCCCC

C53H108

745.42

3.64E-22

68

M-Farn-Farn-Farn (Deriv 1)

CC(CC(CCC(C)CC)C(CC(CCC(C)CCCC(C)CC)C(C)C)CCCC(C)CCC(CCCC(C)CCCC(C)C)CC)CCCC(C)CCCC(C)CC

C60H112

843.61

2.93E-25

69

M-Farn-Farn-Farn (Deriv 2)

CC(C)C(CCC(C)CCCC(C)CC)CC(C)C(CCC(C)C(CC(C)CCCC(C)CCCC(C)CC)CCC(C)CC)C(CCC(C)CCCC(C)CC)C(C)C

C60H112

843.61

3.91E-25

70

M-Farn-Farn-Farn (Deriv 3)

CC(CC)CCCC(C)CCCC(C)CCC(CCCC(C)CC(C)C(C)CCCC(C)C(CCC(C)C)C(CCC(C)C)C(C)CCCC(C)CC)CCCC(C)CC

C60H112

843.61

3.38E-25

 

Conclusions:
Interpretation of results (migrated information): insoluble (< 0.1 mg/L)
Using the US EPA On-Line EPI Suite™ WSKOW v1.42 model, the water solubility range is predicted to be 2.64E-27 to 0.004421 mg/l. This indicates that the substance is insoluble, with water solubilities much lower than 0.1 mg/l. This is expected, given the nature of the substance as a white oil.
Executive summary:

The substance is a hydrocarbon UVCB. Standard tests for water solubility are intended for single substances and are not appropriate for this complex substance. It is unlikely that a study result would give anything other than a “less than” the limit value of the technique used. This endpoint is therefore characterized using quantitative structure property relationships for representative hydrocarbon structures that could be present within this UVCB substance. 70 proposed molecules are assessed, in order to provide a suitable range of likely values associated with the substance.

Using the US EPA On-Line EPI Suite™ WSKOW v1.42 model, the water solubility range is predicted to be 2.64E-27 to 0.004421 mg/l. This indicates that the substance is insoluble, with water solubilities much lower than 0.1 mg/l. This is expected, given the nature of the substance as a white oil. 

Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
key study
Study period:
19 June 2014 to 23 August 2014
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: Study performed in accordance with OCED and EU test guidelines in compliance with GLP.
Qualifier:
according to
Guideline:
OECD Guideline 105 (Water Solubility)
Qualifier:
according to
Guideline:
EU Method A.6 (Water Solubility)
GLP compliance:
yes (incl. certificate)
Type of method:
flask method
Water solubility:
< 0.1 mg/L
Temp.:
30 °C
pH:
5.3 - 7.6
Details on results:
Preliminary estimation of the water solubility
Given the nature of the test item, it could be assumed that the water solubility would be less than 1 g/l, and hence, no preliminary test was performed.

Determination of the water solubility
The initial amount of test added in each of the six tests vessels with 2000 ml deposed water item was 2 g. The concentration of the test item in each of the six test vessels was determined by GC-FID analysis after an incubation of 6, 11, 20, 25, 31 and 38 days at 30°C followed by a 24 h equilibration phase at 20°C. Additionally, a blank control (deionised water without test item) was measured after 6 days.Following concentrations were measured (Table – see Any other information)The measured concentrations in all of the 6 test vessels were below (or, in one vessel, equal to) the quantification limit of 0.1 mg/l. Subtracting the blank value to each measure would hence not change the results.Because the concentrations of at least the last 2 vessels do not differ by more than 15%, the test is valid according to OECD’s criteria.The water solubility of NovaSpec Base Oil is consequently <0.1 mg/l.

Validity of the test
The validity criterion as specified was met.

Concentrations measured in the six test vessels and in the blank control

 

Days at 30°C

pH

Concentration (mg/l)

Blank

6

-

0.013/0.053

Flask 1

6

7.6

0.012/0.069

Flask 2

11

7.2

0.013/0.077

Flask 3

20

5.3

0.099

Flask 4

25

7.4

0.100

Flask 5

31

5.4

0.046

Flask 6

38

7.3

0.029

NB: all values reported here are below the limit of quantification (0.1 mg/l) and are given only out of transparency.

 

The concentrations measured in the bank and the flasks 1 and 2 are either not GLP compliant (bold; the GC-FID GLP-validation was delayed) or experimentally not valid (italics; after validation of the GC-FID, the samples were measured again, but as the vials were already punctured for the first measure, the extract was partially evaporated).

Conclusions:
Interpretation of results: insoluble (< 0.1 mg/L)The water solubility of NovaSpec Base Oil is <0.1 mg/l.
Executive summary:

The study procedures described in this study plan meet the requirements of the following test guidelines:

• Organisation for Economic Cooperation and Development. OECD Guidelines for the Testing of Chemicals – Water solubility, TG 105, adopted 27th July 1995.

• Commission Regulation (EC) No 440/2008 of 30 May 2008 laying down test methods pursuant to Regulation (EC) No 1907/2006 of the European Parliament and of the Council on the Registration, Evaluation, Authorisation and Restriction of Chemicals (REACH), A.6. Water solubility (O.J. L 142 of 31.5.2008).

 

The water solubility of NovaSpec Base Oil was investigated by dissolving the test item in six tightly sealed test vessels at 30°C for at least 6 days followed by an equilibration at 20°C for another 24 h, both by using a magnetic stirrer.

The initially added amount of test item was 1 g per litre deionised water. Samples were not filtrated before chemical analysis. The measured concentrations in all of the 6 test vessels were below (or, in one vessel, equal to) the quantification limit of 0.1mg/l.

Since the concentrations of at least the last 2 vessels do not differ by more than 15%, the test is valid, and the water solubility of NovaSpec Base Oil is consequently <0.1 mg/l.

Description of key information

Substance has been determined to be insoluble with the use of QSAR estimation and a study which was conducted to OECD, EU test guidlines in a GLP accredited laboratory. 

Key value for chemical safety assessment

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

Additional information

The substance is a hydrocarbon UVCB. Standard tests for water solubility are intended for single substances and are not appropriate for this complex substance. It is unlikely that a study result would give anything other than a “less than” limit value. This endpoint is therefore characterized using quantitative structure property relationships for representative hydrocarbon structures that could be present within this UVCB substance. 70 proposed molecules are assessed, in order to provide a suitable range of likely values associated with the substance.

Using the US EPA On-Line EPI Suite™ WSKOW v1.42 model, the water solubility range is predicted to be 2.64E-27 to 0.004421 mg/l. This indicates that the substance is insoluble, with water solubilities much lower than 0.1 mg/l. This is expected, given the nature of the substance as a white oil. 

The water solubility of the substance was investigated by dissolving the test item in six tightly sealed test vessels at 30°C for at least 6 days followed by an equilibration at 20°C for another 24 h, both by using a magnetic stirrer.

The initially added amount of test item was 1 g per litre deionised water. Samples were not filtrated before chemical analysis. The measured concentrations in all of the 6 test vessels were below (or, in one vessel, equal to) the quantification limit of 0.1mg/l.

Since the concentrations of at least the last 2 vessels do not differ by more than 15%, the test is valid, and the water solubility is consequently <0.1 mg/l, coinciding with the insoluble result of US EPA On-Line EPI Suite™ WSKOW v1.42 model.