Registration Dossier
Registration Dossier
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EC number: 234-282-3 | CAS number: 11065-74-0
Partition coefficient
Administrative data
Link to relevant study record(s)
- 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.
Reference
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
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