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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

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:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
Modelled data were used to generated this information given the difficulties with testing this substance.

Data source

Reference
Reference Type:
other: Modelled data
Title:
EPISUITE 4.1 Results for D25-207
Author:
U.S. EPA
Year:
2018
Bibliographic source:
U.S. EPA
Report date:
2018

Materials and methods

Test guideline
Qualifier:
no guideline followed
Principles of method if other than guideline:
Modelled data using an acceptable model.
GLP compliance:
no
Type of method:
other: modelled data

Test material

Constituent 1
Chemical structure
Reference substance name:
Oxybispropylenebis[(1,5,9,13,17,21-hexamethyl-7,15,23,23-tetraphenoxy-3,6,8,11,14,16,19,22-octaoxa-7,15,23-triphosphatricos-1-yl)(phenyl)phosphine]
EC Number:
279-499-4
EC Name:
Oxybispropylenebis[(1,5,9,13,17,21-hexamethyl-7,15,23,23-tetraphenoxy-3,6,8,11,14,16,19,22-octaoxa-7,15,23-triphosphatricos-1-yl)(phenyl)phosphine]
Cas Number:
80584-86-7
Molecular formula:
C102H134O31P8
IUPAC Name:
Diphenyl 6,9,11,14-tetramethyl-7,13-diphenyl-4,10,16-trioxa-7,13-diphosphanonadecane-2,18-diyl bis(6,10,14-trimethyl-8,16,16-triphenoxy-4,7,9,12,15-pentaoxa-8,16-diphosphahexadecan-2-yl) bis(phosphite )
impurity 1
Chemical structure
Reference substance name:
Triphenyl phosphite
EC Number:
202-908-4
EC Name:
Triphenyl phosphite
Cas Number:
101-02-0
Molecular formula:
C18H15O3P
IUPAC Name:
Phosphorous acid, triphenyl ester
impurity 2
Chemical structure
Reference substance name:
Phenol
EC Number:
203-632-7
EC Name:
Phenol
Cas Number:
108-95-2
Molecular formula:
C6H6O
IUPAC Name:
phenol

Results and discussion

Water solubility
Water solubility:
0 mg/L
Conc. based on:
test mat.
Temp.:
25 °C
pH:
7
Remarks on result:
not measured/tested
Remarks:
modelled data

Any other information on results incl. tables

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

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

 

Water Sol: 3.455e-026 mg/L

 

SMILES : CC(OP(Oc2ccccc2)Oc3ccccc3)COCC(C)OP(Oc4ccccc4)OC(C)COCC(C)OP(Oc5ccccc

5)OC(C)COCC(C)OP(Oc6ccccc6)OC(C)COCC(C)OP(OC(C)COCC(C)OP(Oc7ccccc7)OC

(COCC(C)OP(Oc8ccccc8)OC(C)COCC(OP(Oc9ccccc9)Oc0ccccc0)C)C)Oc1ccccc1

CHEM  : Phosphorous acid, oxybis(1-methyl-2,1-ethanediyl) P,P -bis(1,5,9,13,1

7,21-hexamethyl-7,15,23,23-tetraphenoxy-3,6,8,11,1

MOL FOR: C102 H134 O31 P8

MOL WT : 2103.98

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

Log Kow (estimated) : 20.22

Log Kow (experimental): not available from database

Log Kow used by Water solubility estimates: 20.22

 

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) : -31.785

Water Solubility at 25 deg C (mg/L): 3.455e-026

Applicant's summary and conclusion

Conclusions:
Using the EPISUITE 4.1 program and the WSKOS v1.42 model, the water solubility was estimated to be 3.455e-026 mg/L at 25 degrees C.
Executive summary:

Using the EPISUITE 4.1 program and the WSKOS v1.42 model, the water solubility  was estimated to be 3.455e-026 mg/L at 25 degrees C.