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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
April 2018
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
EPI Suite v.4.11
2. MODEL (incl. version number) - KOWWIN v1.68
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : O=C(CN(CC(=O)O[Na])CCN1CC(=O)O[Mn]OC(=O)CN(CC(=O)O[Na])CC1)O[Na]
MOL FOR: C14 H18 N3 O10 Na3 Mn1
MOL WT : 512.22
CAS: 11065-74-0
https://www.epa.gov/tsca-screening-tools/using-predictive-methods-assess-exposure-and-fate-undertsca
Principles of method if other than guideline:
calculation in computer program EpiSuite KOWWIN v 1.68
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
-12.7
Temp.:
20 °C
pH:
7
Details on results:
Log Kow(version 1.68 estimate): -12.70

SMILES : O=C(CN(CC(=O)O[Na])CCN1CC(=O)O[Mn]OC(=O)CN(CC(=O)O[Na])CC1)O[Na]
CHEM :
MOL FOR: C14 H18 N3 O10 Na3 Mn1
MOL WT : 512.22
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 9 | -CH2- [aliphatic carbon] | 0.4911 | 4.4199
Frag | 3 | -N< [aliphatic attach] |-1.8323 | -5.4969
Frag | 5 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -4.7525
Frag | 1 | Miscellaneous Elements (Value Unknown) | 0.0000**| 0.0000
Factor| 3 | C(=O)-O-{Na,K,Li} [coef*(1+0.5*(NUM-1))]|-3.5500 | -7.1000
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
NOTE | | An estimated coefficient (**) used |
-------+-----+--------------------------------------------+---------+--------
Log Kow = -12.7005
Conclusions:
A log Kow value of -12.70 was calculated.
Executive summary:

The N-octanol/water coefficient has been calculated by usisng computer program EPI Suite KOWWIN

v.1.68. The calculated value for DTPA-MnNa3 is - 12.70.

Description of key information

The N-octanol/water coefficient has been calculated by usisng computer program EPI Suite KOWWIN

v.1.68. The calculated value for DTPA-MnNa3 is - 12.70.

Key value for chemical safety assessment

Log Kow (Log Pow):
-12.7

Additional information