Registration Dossier

Physical & Chemical properties

Water solubility

Currently viewing:

Administrative data

Link to relevant study record(s)

Referenceopen allclose all

Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
disregarded due to major methodological deficiencies
Study period:
2018
Reliability:
3 (not reliable)
Rationale for reliability incl. deficiencies:
guideline study without detailed documentation
Qualifier:
according to
Guideline:
OECD Guideline 105 (Water Solubility)
Deviations:
no
Qualifier:
according to
Guideline:
EU Method A.6 (Water Solubility)
GLP compliance:
yes
Remarks:
The UK GLP Regulations (Statutory Instrument 1999 No. 3106, as amended by Statutory Instrument 2004 No. 994) · OECD Principles of GLP (as revised in 1997), ENV/MC/CHEM(98)17 · EC Commission Directive 2004/10/EC of 11 February 2004
Type of method:
flask method
Key result
Water solubility:
< 0.001 g/L
Conc. based on:
test mat.
Temp.:
20 °C
pH:
ca. 5

 

 Sample number

  Time Shaken at~ 30 ºC (hours)

   Concentration (gTOC/L) *

 Solution pH

 1

 72

0.5289

4.9

 2

 48

0.8130

5.1

 3

 24

0.8733

5.3

 4  72 1.076 5.1
 5  48 1.060 5.5
 6  24 1.237 5.3

* Due to the variability of the results, a limit value of less than 1.24 x 10 -3 gTOC/L has been applied.

Conclusions:
The water solubility of the test item has been determined to be less than or equal to ≤1.24 x 10-3 gTOC/L at 20.0 ± 0.5 ºC
Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
key study
Study period:
2018
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
test procedure in accordance with generally accepted scientific standards and described in sufficient detail
Qualifier:
according to
Guideline:
OECD Guideline 105 (Water Solubility)
Deviations:
no
Qualifier:
according to
Guideline:
EU Method A.6 (Water Solubility)
GLP compliance:
yes
Remarks:
The UK GLP Regulations (Statutory Instrument 1999 No. 3106, as amended by Statutory Instrument 2004 No. 994) · OECD Principles of GLP (as revised in 1997), ENV/MC/CHEM(98)17 · EC Commission Directive 2004/10/EC of 11 February 2004
Type of method:
flask method
Key result
Water solubility:
0.003 mg/L
Conc. based on:
test mat.
Temp.:
20 °C
pH:
ca. 6.5
Details on results:
Preliminary Assessment
In Envigo Study Number MG14LH, the water solubility was determined to be less than or equal to 1.24 x 10-3 gTOC/L (total organic carbon) of solution at 20.0 ± 0.5 °C.
Definitive Test
Typical chromatography is presented in Appendix 1.
The mean peak areas relating to the standard and sample solutions are shown in the table herein below.

 

 Solution

  Mean Peak Area

 Standard 0.100 mg/l

 8.2605 x 103

 

 Standard 0.250 mg/l

 

1.9875 x 104

  

 Standard 0.500 mg/l

  

3.8523 x 104

  

 Standard 1.00 mg/l

  

7.6760 x 104

  

 Standard 1.00 mg/l

 

7.2092 x 104

 

 Standard 2.01 mg/l

1.5299 x 105

  

 Standard 5.02 mg/l

  

3.9535 x 105

 Matrix blank

None detected

 Sample 1A

  

3.0464 x 104

 Sample 1B

  

3.2646 x 104

 Sample 2A

  

3.1472 x 104

 Sample 2B

  

3.1606 x 104

 Sample 3A

  

3.6336 x 104

 Sample 3B

  

3.6823 x 104

According to the calibration curve, the concentration (mg/L) of test item in the sample solutions is shown in the following table

 Sample Number  Time Shaken at about 30°C (hours)  Concentration (mg/l)  Solution pH
 1  72  0.00283  6.6
 2  48  0.00283  6.6
 3  24  0.00330  6.4

Mean concentration : 2.99 x 10-6 g/L at 20.0 ± 0.5 ºC

Range : 2.83 x 10-6 to 3.30 x 10-6 g/L

Standard Deviation : 2.68 x 10-7 g/L

Conclusions:
TThe water solubility of Neopentylglycol Dinonanoate has been determined to be 2.99 x 10-6 g/L of solution at 20.0 ± 0.5 °C, using the flask method, designed to be compatible with Method A.6 Water Solubility of Commission Regulation (EC) No 440/2008
of 30 May 2008 and Method 105 of the OECD Guidelines for Testing of Chemicals, 27 July 1995.
Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
2018
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:
according to
Guideline:
other: WATERTN
Version / remarks:
v1.01 est
Deviations:
not applicable
Principles of method if other than guideline:
The water solubility is calculated with a QSAR based on a Fragment constant approach. In this approach a molecule is divided in distinct atoms/fragments; For each fragment (depending on the neighbouring groups) a coefficient value is calculated and used to obtain the substance water solubility.
Key result
Water solubility:
0 mg/L
Conc. based on:
test mat.
Temp.:
25 °C

                 Water Sol (v1.01 est): 0.00033962 mg/L

SMILES : O=C(OCC(C)(C)COC(=O)CCCCCCCC)CCCCCCCC

CHEM   : Nonanoic acid, 2,2-dimethyl-1,3-propanediyl ester

MOL FOR: C23 H44 O4

MOL WT : 384.60

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

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

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

Frag  |  4  |  -CH3    [aliphatic carbon]                |-0.3213   | -1.2851

Frag  | 16  |  -CH2-   [aliphatic carbon]                |-0.5370   | -8.5923

Frag  |  2  |  -C(=O)O  [ester, aliphatic attach]        | 0.5757   |  1.1515

Frag  |  1  |  -tert Carbon  [3 or more carbon attach]   |-0.5774   | -0.5774

Const |     |  Equation Constant                         |          |  0.2492

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

                             Log Water Sol (moles/L) at 25 dec C  =   -9.0540

                             Water Solubility (mg/L) at 25 dec C  =0.00033962

Conclusions:
The estimated water solubility is W: 0.00033962 mg/L

Description of key information

The water solubility of Neopentylglycol Dinonanoate has been determined to be 0.00299 mg/L of solution at 20.0 ± 0.5 °C, using the flask method, designed to be compatible with Method A.6 Water Solubility of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 105 of the OECD Guidelines for Testing of Chemicals, 27 July 1995.

Key value for chemical safety assessment

Water solubility:
0.003 mg/L
at the temperature of:
20 °C

Additional information

Another study is available on the same sample of neopentyl glycol dipelargonate, it was carried out by the same laboratory using a TOC analyzer. The obtained results were too different from the calculated value with EPISUITE (0.00033962 mg/L), probably due to some degradation (hydrolisis) reactions of the test item. This study was then diregarded and a new study, including a GC method validation, was ordered to ENVIGO.