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Water solubility

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Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
key study
Study period:
2017
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
comparable to guideline study with acceptable restrictions
Justification for type of information:
Specification data long held by the manufacturer. Practical handling experience has not resulted in the questioning of the accuracy of this data.
Qualifier:
equivalent or similar to
Guideline:
OECD Guideline 105 (Water Solubility)
Principles of method if other than guideline:
Flask method or column elution method
GLP compliance:
not specified
Type of method:
flask method
Key result
Water solubility:
< 0.1 mg/L
Conc. based on:
test mat.
Temp.:
20 °C
pH:
7
Remarks on result:
other: Insoluble
Remarks:
no specific data on pH or temperature

The water solubility of the test material was qualitatively to be insoluble in water at 20°C. As this IUCLID study structure requires a quantitative value, and estimate of < 0.10 mg/L is provided. This value is obtained from the "FAO Parameters of pesticides that influence processes in the soil", www.fao.org/docrep/003/x2570E/x2570E06.htm

Conclusions:
The water solubility of the test material was qualitatively to be insoluble in water at 20°C.
Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2017
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
Justification for type of information:
Estimated data are obtained from a reliable (Q)SAR program developed and validated by the United States Environmental Protection Agency (U.S. EPA). This program is included in the OECD (Q)SAR Toolbox for use in filling REACH data gaps.
Qualifier:
no guideline followed
Principles of method if other than guideline:
Estimated data are obtained from a reliable (Q)SAR program developed and validated by the United States Environmental Protection Agency (U.S. EPA). This program is included in the OECD (Q)SAR Toolbox for use in filling REACH data gaps.
GLP compliance:
no
Type of method:
other: (Q)SAR
Specific details on test material used for the study:
The main component, and the estimated least water soluble, of Pentamid KH components:
Chemical name: Methyl n-Octadecylterephthalamate
CAS Number: 7333-86-0
SMILES : O=C(NCCCCCCCCCCCCCCCCCC)c(ccc(c1)C(=O)OC)c1
CHEM : Benzoic acid, 4- (octadecylamino)carbonyl -, methyl ester
MOL FOR: C27 H45 N1 O3
MOL WT : 431.66
Key result
Water solubility:
0 mg/L
Conc. based on:
other: main component
Temp.:
25 °C
pH:
7
Remarks on result:
other: no data on pH
Remarks:
assume neutral pH

Water Sol from Kow (WSKOW v1.42) Results:

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

         Water Sol: 1.868e-005 mg/L

SMILES : O=C(NCCCCCCCCCCCCCCCCCC)c(ccc(c1)C(=O)OC)c1

CHEM   : Benzoic acid, 4- (octadecylamino)carbonyl -, methyl ester

MOL FOR: C27 H45 N1 O3

MOL WT : 431.66

---------------------------------- WSKOW v1.42 Results ------------------------

Log Kow  (estimated)  :  9.39

Log Kow (experimental):  not available from database

Log Kow used by Water solubility estimates:  9.39

Equation Used to Make Water Sol estimate:

  Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction

      (used when Melting Point NOT available)

     Correction(s):         Value

     --------------------   -----

      No Applicable Correction Factors

  Log Water Solubility  (in moles/L) :  -10.364

  Water Solubility at 25 deg C (mg/L):  1.868e-005

Conclusions:
The water solubility of the main component (methyl N-octadecylterephthalamate) of the test material was estimated to be 1.868E-5 mg/L at 25°C by WSKOW v1.42 of EPI-Suite v4.11.
Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
key study
Study period:
2017-2018
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to
Guideline:
EPA OPPTS 830.7840 (Water Solubility)
Qualifier:
equivalent or similar to
Guideline:
OECD Guideline 105 (Water Solubility)
GLP compliance:
yes
Type of method:
flask method
Specific details on test material used for the study:
SOURCE OF TEST MATERIAL
- Source and lot/batch No.of test material: Vertellus LLC, 48654
- Expiration date of the lot/batch: 2020 May 17

STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
- Storage condition of test material: room temperature
- Stability under test conditions: expected to be stable for duration of testing
Key result
Water solubility:
< 3 mg/L
Conc. based on:
test mat.
Incubation duration:
>= 16 h
Temp.:
20 °C
pH:
7
Remarks on result:
other: no data on pH
Remarks:
assume neutral pH
Details on results:
Approximately 0.01 g of test material was weighed, in duplicate, and placed into separate 4000 ml volumetric flasks. Incrementally measured volumes of distilled water were added until partial dissolution was achieved (by visual inspection). After each addition, the graduated vessel was sonicated for 1 h and mixed for 20 min. After 3000 ml of deionized water was added, the solutionwas mixed overnight in a shaker bath. The lowest concentration tested was 3 mg/L.
Conclusions:
The water solubility of the test substance was experimentally determined to be less than 0.003 g/L, or 3 mg/L. This was the lowest concentration tested according to the laboratory protocol.

Description of key information

Insoluble in water

Key value for chemical safety assessment

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

Additional information

The test substance is considered insoluble in water by the manufacturer. An experimental determination for the log Kowof the test substance according to OECD 107 (shake flask method) or 117 (HPLC method) was attempted and found to be not feasible. Therefore, according to OPPTS 830.7840 (U.S. EPA) and Endpoint specific guidance, (ECHA, 2017), the ratio of individual solubilites by visual assessment of clarity in n-octanol and water was provided.  The solubility in water was less than 3 mg/L, the lowest concentration tested as dictated in the internal laboratory SOP.  A specific value for the main substance (methyl N-octadecylterephthalamate, CAS 7333 -86 -0) was estimated to be 1.868 x 10-5 mg/L at 25 °C by WSKOW v.142 in Epi-Suite v4.11. The estimated value is more than 5 orders of magnitude lower than the experimentally estimated value for water solubility, and confirms the insoluble nature of the substance.

In the absence of a more precise experimentally-determined value, the value predicted by KOWWIN provides the best point value estimate for water solubility.