Registration Dossier

Diss Factsheets

Administrative data

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:
Based on initial aquatic toxicity testing and handling, this substance has a very low water solubility level - below existing methodological limits. Modelled data is thus provided.

Data source

Reference
Reference Type:
other: modelled data
Title:
EPISUITE v4.11 Modelling of C18 Chlorinated Fatty Acid Methyl Esters
Author:
U.S. EPA
Year:
2021
Bibliographic source:
U.S. EPA
Report date:
2021

Materials and methods

Principles of method if other than guideline:
Modelled data using accepted model.
GLP compliance:
no
Type of method:
other: modelled data

Test material

Constituent 1
Reference substance name:
Methyl octadecanoate, chloro
Molecular formula:
C17H30Cl4COOCH3, C17H29Cl5COOCH3 , and C17H28Cl6COOCH3 (primary isomers based on 35-40% Cl by weight)
IUPAC Name:
Methyl octadecanoate, chloro
Specific details on test material used for the study:
Representative structure of the primary constituent in the commercial product.

Results and discussion

Water solubility
Water solubility:
ca. 0.074 µg/L
Conc. based on:
test mat.
Temp.:
25 °C
pH:
7
Remarks on result:
not determinable because of methodological limitations

Any other information on results incl. tables

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

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

Water Sol: 7.396e-005 mg/L

SMILES : CC(CL)CC(CL)CCCCC(CL)C(CL)CCC(CL)CC(CL)CCC(=O)OC

CHEM : C18 CME, Cl6

MOL FOR: C19 H32 CL6 O2

MOL WT : 505.18

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

Log Kow (estimated) : 9.31

Log Kow (experimental): not available from database

Log Kow used by Water solubility estimates: 9.31

Equation Used to Make Water Sol estimate:

Log S (mol/L) = 0.693-0.96 log Kow-0.0092(Tm-25)-0.00314 MW + Correction

Melting Pt (Tm) = -30.00 deg C (Use Tm = 25 for all liquids)

Correction(s): Value

-------------------- -----

No Applicable Correction Factors

Log Water Solubility (in moles/L) : -9.834

Water Solubility at 25 deg C (mg/L): 7.396e-005

Applicant's summary and conclusion

Conclusions:
Based on the EPISUITE v4.11 model, the water solubility level is 7.4 x E-05 mg/L at 25 C.
Executive summary:

Based on the EPISUITE v4.11 model, the water solubility level is 7.4 x E-05 mg/L at 25 C.