Registration Dossier

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:
other: The quoted value is an estimate based on an internationally recognised modelling programme
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other:
Title:
Unnamed
Year:
2010

Materials and methods

Principles of method if other than guideline:
Quantitative Structural-Activity Relationship based upon chemical structure devised from the SMILES code drawn from a database of >40,000 chemicals (called PHYSPROP©) that is included in the EPI Suite™ software

Test material

Constituent 1
Chemical structure
Reference substance name:
Phosphorodithioic acid, mixed O,O-bis(2-ethylhexyl and iso-Bu and iso-Pr) esters, zinc salts
EC Number:
288-917-4
EC Name:
Phosphorodithioic acid, mixed O,O-bis(2-ethylhexyl and iso-Bu and iso-Pr) esters, zinc salts
Cas Number:
85940-28-9
Molecular formula:
C23.H50.O4.S4.P2.Zn
IUPAC Name:
Phosphorodithioic acid, mixed O,O-bis(2-ethylhexyl and iso-Bu and iso-Pr) esters, zinc salts

Results and discussion

Water solubility
Water solubility:
0 mg/L
Temp.:
20 °C
Remarks on result:
other: The water solubility of the substance is considered to be 1.62E-05mg/L at 20oC based on a QSAR driven by the EPI Suite v4.0

Applicant's summary and conclusion

Conclusions:
Interpretation of results (migrated information): insoluble (< 0.1 mg/L)
The water solubility of the substance is considered to be 1.62E-05mg/L at 20oC based on a QSAR driven by the EPI Suite v4.0
Executive summary:

Removal of mineral oil is not possible without degrading the chemical structure of the substance. It was therefore considered acceptable to create a weight of evidence approach based upon Quantitative Structural-Activity Relationship (QSAR). The QSAR model of choice was the EPI Suite v4.0 published by the United States Environmental Protection Agency, which has estimated the water solubility to be1.62E-05mg/L at 20oC.