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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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:
partition coefficient
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 and falling into its applicability domain, with limited documentation / justification
Justification for type of information:
1. SOFTWARE

EpiSuite 4.11

2. MODEL (incl. version number)

KOWWIN 1.68

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL

c2c(N)onn2(CL)N1CCOCC1

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL

See Helpfile in EPISUITE for the model

5. APPLICABILITY DOMAIN

See Helpfile in EPISUITE for the model

6. ADEQUACY OF THE RESULT

The result is reliable. The substance is a salt with high solubility in water. The calculation of the water solubility with EPISUITE 4.11 (WaterNT 1.01 and WSKOW 1.42) based on fragments and on the calculated Log Kow resulted in a solubility of at least 100 g/l.
The experimental value is > 250 g/l.

Data source

Reference
Reference Type:
other company data
Title:
Unnamed
Year:
2014

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
other: REACH Guidance on QSAR R6, 2008
Principles of method if other than guideline:
The Log Pow was calculated with the EPI-Suite Software.
GLP compliance:
no
Type of method:
other: calculation
Partition coefficient type:
octanol-water

Test material

Constituent 1
Reference substance name:
[Cl-].[H]c1c(N([H])[H])on[n+]1N1C([H])([H])C([H])([H])OC([H])([H])C1([H])[H]
IUPAC Name:
[Cl-].[H]c1c(N([H])[H])on[n+]1N1C([H])([H])C([H])([H])OC([H])([H])C1([H])[H]

Results and discussion

Partition coefficient
Type:
log Pow
Partition coefficient:
-6.28
Temp.:
25 °C
Remarks on result:
other: pH not applicable for calculation. pH of a solution in water is 2.2

Any other information on results incl. tables

KOWWIN Program (v1.68) Results:

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

 

Log Kow(version 1.68 estimate): -6.28

 

SMILES : c2c(N)onn2(CL)N1CCOCC1

CHEM  :

MOL FOR: C6 H11 CL1 N4 O2

MOL WT : 206.63

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

TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE

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

Frag | 4 | -CH2-  [aliphatic carbon]               | 0.4911 | 1.9644

Frag | 1 | -O-    [oxygen, aliphatic attach]       |-1.2566 | -1.2566

Frag | 2 | Aromatic Carbon                          | 0.2940 | 0.5880

Frag | 2 | -N   [aliphatic N, one aromatic attach] |-0.9170 | -1.8340

Frag | 1 | Aromatic Oxygen                          |-0.0423 | -0.0423

Frag | 1 | Aromatic Nitrogen [5-member ring]        |-0.5262 | -0.5262

Frag | 1 | Aromatic nitrogen [+5 valence type; no H]|-6.6500 | -6.6500

Frag | 1 | Halogen {-CL,-Br,-F,-I} [Nitrogen attach] | 0.0001 | 0.0001

Factor| 1 | Reaction: nitrogen[+5] / polar group    | 1.2500 | 1.2500

Const |    | Equation Constant                        |        | 0.2290

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

Log Kow  = -6.2776

Applicant's summary and conclusion