Registration Dossier

Physical & Chemical properties

Water solubility

Currently viewing:

Administrative data

Link to relevant study record(s)

Reference
Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
key study
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
Principles of method if other than guideline:
- Software tool(s) used including version: EPISuite v.4.11, SPARC v6.0, ALOGPS
- Model(s) used: WSKOWWIN v1.42, WATERNT v1.01, SPARC v6.0 and ALOGPS 2.1
- Model description: see fields 'Justification for non-standard information' and 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for non-standard information' and 'Attached justification'
Type of method:
other: QSAR
Key result
Water solubility:
0 mg/L
Conc. based on:
test mat.
Remarks:
Mean geometric for four structures
Remarks on result:
not determinable because of methodological limitations
Remarks:
QSAR results reported
Details on results:
The water solubility of the substance has been predicted using EPISuite (WSKOWWIN and WATERNT), SPARC and ALOGPS, well established and validated model programmes. The substance is of uncertain and variable composition which cannot be measured directly due to dispersion in a base oil medium. The constituents present are assumed based on the reactants, and detected analytically only when isolated from the base oil. Predicted average geomean water solubility for the structures present in the substance is 1.36e-11 mg/L.

Table 1: Water solubility (mg/L)

Chemical Formula

SMILES

Model

Sub-Model

Water Solubility (mg/L)

Geomean (mg/L)

C56H98N8O4

CCCCCCCCCCCCCCCCNC(=O)NC1=CC(=CC=C1C)NC(=O)NCCCCCCNC(=O)NC2=CC=C(C)C(=C2)NC(=O)NCCCCCCCCCCCCCCCC

EPISuite v4.11

WSKOWWIN v1.42

2.045e-015

3.48e-11

EPISuite v4.11

WATERNT v1.01

9.4746e-007

SPARC v6.0

-

6.28e-21

ALOGPS 2.1

ALOGPS

0.12

C58H102N8O4

CCCCCCCCCCCCCCCCCCNC(=O)NC1=CC(=CC=C1C)NC(=O)NCCCCCCNC(=O)NC2=CC=C(C)C(=C2)NC(=O)NCCCCCCCCCCCCCCCC

EPISuite v4.11

WSKOWWIN v1.42

1.907e-016

8.05e-12

EPISuite v4.11

WATERNT v1.01

9.7551e-007

SPARC v6.0

-

2.27e-22

ALOGPS 2.1

ALOGPS

0.09956

C60H106N8O4

CCCCCCCCCCCCCCCCCCNC(=O)NC1=CC(=CC=C1C)NC(=O)NCCCCCCNC(=O)NC2=CC=C(C)C(=C2)NC(=O)NCCCCCCCCCCCCCCCCCC

EPISuite v4.11

WSKOWWIN v1.42

1.777e-017

1.84e-12

EPISuite v4.11

WATERNT v1.01

1.0036e-006

SPARC v6.0

-

8.27e-24

ALOGPS 2.1

ALOGPS

0.0782

C60H102N8O4

 

CCCCCCCCC\C=C\CCCCCCCNC(=O)NC1=CC(=CC=C1C)NC(=O)NCCCCCCNC(=O)NC2=CC=C(C)C(=C2)NC(=O)NCCCCCCCC\C=C\CCCCCCCC

EPISuite v4.11

WSKOWWIN v1.42

4.411e-017

9.74e-12

EPISuite v4.11

WATERNT v1.01

9.9953e-007

SPARC v6.0

-

2.59e-21

ALOGPS 2.1

ALOGPS

0.07886

MEAN

1.36e-11

Conclusions:
The water solubility of the test item was determined using the SPARC (v6.0), ALOGPS, WSKOWWIN (v1.42) and WATERNT (v1.01) QSAR models and the average of the geometric mean water solubilities of the constituents was 1.36E-11 mg/L.
Executive summary:

The water solubility of the test item was determined using the SPARC (v6.0), ALOGPS, WSKOWWIN (v1.42) and WATERNT (v1.01) QSAR models. The substance is of uncertain and variable composition which cannot be measured directly due to dispersion in a base oil medium. The constituents present are assumed based on the reactants, and detected analytically only when isolated from the base oil. The average of the geometric mean water solubilities of the constituents was 1.36 x10-11 mg/L.

Description of key information

The water solubility of the test item was determined using the SPARC (v6.0), ALOGPS, WSKOWWIN (v1.42) and WATERNT (v1.01) QSAR models and the average of the geometric mean water solubilites of the constituents was 1.36E-11 mg/L.

Key value for chemical safety assessment

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

Additional information

Polyurea greases thickeners are not synthesized as “pure” compounds and do not exist except in the presence of base oil grease matrix. High temperature stability indicates that the structures of PU substances are robust and resistant to diffusion out of the grease matrix. Therefore, dissolution of PU substances from grease into water is very unlikely as the thickeners are poorly water soluble and are embedded in the hydrophobic grease matrix. PU substances are expected to reside within the grease base oil matrix and is not expected to favourably partition to water. Additionally, due to the low water solubilities of these substances, below the limit of detection (LoD) or Limit of Quantification (LoQ) for standard methods the water solubility was predicted by QSAR modelling.