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Diss Factsheets

Administrative data

Endpoint:
adsorption / desorption, other
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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:
1. SOFTWARE
EPISUITE

2. MODEL (incl. version number)
ECOSAR v1.11

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CC(C)(c3ccc(cc3)O)c2ccc(cc2)OC1C(O1)CCLC(CNCCN)N

Data source

Reference
Reference Type:
other company data
Title:
Unnamed
Year:
2016
Report date:
2016

Materials and methods

Test guideline
Qualifier:
no guideline available
Principles of method if other than guideline:
- Software tool(s) used including version: KOCWIN
- Model(s) used: Kow method

Test material

Constituent 1
Chemical structure
Reference substance name:
3,3'-[propane-2,2-diylbis(benzene-4,1-diyloxy)]bis(1-{[2-({2-[(2-aminoethyl)amino]ethyl}amino)ethyl]amino}propan-2-ol)
Molecular formula:
C33H60N8O4
IUPAC Name:
3,3'-[propane-2,2-diylbis(benzene-4,1-diyloxy)]bis(1-{[2-({2-[(2-aminoethyl)amino]ethyl}amino)ethyl]amino}propan-2-ol)
Constituent 2
Chemical structure
Reference substance name:
1,16-bis(4-{2-[4-(3-{[2-({2-[(2-aminoethyl)amino]ethyl}amino)ethyl]amino}-2-hydroxypropoxy)phenyl]propan-2-yl}phenoxy)-4,7,10,13-tetraazahexadecane-2,15-diol
Molecular formula:
C60H102N12O8
IUPAC Name:
1,16-bis(4-{2-[4-(3-{[2-({2-[(2-aminoethyl)amino]ethyl}amino)ethyl]amino}-2-hydroxypropoxy)phenyl]propan-2-yl}phenoxy)-4,7,10,13-tetraazahexadecane-2,15-diol
Constituent 3
Chemical structure
Reference substance name:
3-(4-{2-[4-(3-{[2-({2-[(2-aminoethyl)amino]ethyl}amino)ethyl]amino}-2-hydroxypropoxy)phenyl]propan-2-yl}phenoxy)propane-1,2-diol
Molecular formula:
C27H44N4O5
IUPAC Name:
3-(4-{2-[4-(3-{[2-({2-[(2-aminoethyl)amino]ethyl}amino)ethyl]amino}-2-hydroxypropoxy)phenyl]propan-2-yl}phenoxy)propane-1,2-diol
Constituent 4
Reference substance name:
Polymeric adducts of 2,2'-[(1-methylethylidene)bis(4,1-phenyleneoxymethylene)]bis-oxirane and N1,​N2-​bis(2-​aminoethyl)​-​2-​ethanediamine
IUPAC Name:
Polymeric adducts of 2,2'-[(1-methylethylidene)bis(4,1-phenyleneoxymethylene)]bis-oxirane and N1,​N2-​bis(2-​aminoethyl)​-​2-​ethanediamine
Constituent 5
Reference substance name:
Unknown components
IUPAC Name:
Unknown components

Results and discussion

Adsorption coefficient
Key result
Type:
Koc
Value:
0.566 L/kg
Remarks on result:
other: QSAR Prediction value

Applicant's summary and conclusion

Validity criteria fulfilled:
not applicable
Conclusions:
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 14.87 L/kg (MCI method)
Log Koc: 1.172 (MCI method)
Koc : 0.5664 L/kg (Kow method)
Log Koc: -0.247 (Kow method)

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