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Physical & Chemical properties

Partition coefficient

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Administrative data

Link to relevant study record(s)

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:
accepted calculation method
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=C1CN(CC(=O)O)CCN2CC(=O)O[Fe](OC(=O)CN(CC(=O)OK)CC2)O1
MOL FOR: C14 H19 N3 O10 K1 Fe1
MOL WT : 484.26
CAS: 2055396-18-2
https://www.epa.gov/tsca-screening-tools/using-predictive-methods-assess-exposure-and-fate-under-tsca
Qualifier:
no guideline required
Principles of method if other than guideline:
EPISUITE software
KOWWIN Program (v1.68)
GLP compliance:
no
Type of method:
other: calculation
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
-11.9
Temp.:
20 °C
pH:
7
Remarks on result:
not measured/tested

                 Log Kow(version 1.68 estimate): -11.91

SMILES : O=C1CN(CC(=O)O)CCN2CC(=O)O[Fe](OC(=O)CN(CC(=O)OK)CC2)O1

CHEM   : Ferrate (2-), [rel-[N(S)]-N-[2-[bis[(carboxy-?O)methyl]amino-?N]ethyl

        ]-N-[2-[(R)-[(carboxy-?O)methyl](carboxymethyl)amin

MOL FOR: C14 H19 N3 O10 K1 Fe1

MOL WT : 484.26

-------+-----+--------------------------------------------+---------+--------

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  |  1  |  -COOH   [acid, aliphatic attach]          |-0.6895  | -0.6895

Frag  |  4  |  -C(=O)O  [ester, aliphatic attach]        |-0.9505  | -3.8020

Frag  |  1  |  Iron  [Fe]                                |-1.0000**| -1.0000

Factor|  1  |  Amino acid (alpha-position)  correction   |-2.0238  | -2.0238

Factor|  1  |  C(=O)-O-{Na,K,Li}   [coef*(1+0.5*(NUM-1))]|-3.5500  | -3.5500

Const |     |  Equation Constant                         |         |  0.2290

-------+-----+--------------------------------------------+---------+--------

NOTE  |     |  An estimated coefficient (**) used                  |

NOTE  |     |  Zwitterionic calculation made for all Amino Acids   |

-------+-----+--------------------------------------------+---------+--------

                                                        Log Kow   = -11.9133

Conclusions:
The estimated log Kow for DTPA-FeK is -11.9.
Executive summary:

DTPA-FeK is not expected to be susceptible to bioaccumulation.

The estimated log Kow for DTPA-FeK is -11.9.

Description of key information

DTPA-FeK is not expected to be susceptible to bioaccumulation.

The estimated log Kow for DTPA-FeK is -11.9.

Key value for chemical safety assessment

Log Kow (Log Pow):
-11.9
at the temperature of:
20 °C

Additional information