Registration Dossier

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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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:
supporting 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:
The substance is ionic with a high solubility in water. Therefore the established QSAR-Model is sufficient for the assessment. The choosen software model is a widely accepted tool.

1. SOFTWARE

KOWWIN 1.68, Included in EPI-Suite 4.11

2. MODEL (incl. version number)

KOWWIN 1.68

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

SMILES : CN(C)P(CL)(Cc1ccccc1)(N(C)C)N(C)C
MOL FOR: C13 H25 CL1 N3 P1
MOL WT : 289.79

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL

Available in the KOWWIN Help, in section “Methodology” and "Estimation Accuracy & Domain".

5. APPLICABILITY DOMAIN

- Descriptor domain: Available in the KOWWIN Help, in section "Estimation Accuracy & Domain".
- Structural and mechanistic domains: Available in the KOWWIN Help, in section "Estimation Accuracy & Domain".
The KOWWIN results window lists the fragments (and their numbers) found in the target chemical. Appendix D of the KOWWIN Help
gives the maximum number of fragments that occur in any individual compound of the training set.

6. ADEQUACY OF THE RESULT

For the scope of the registration as an intermediate it is not required to make a new study on this endpoint. Together with data from
other sources and with data for similar substances the results of the method are valid and can be used for the classification and labelling
(eco-tox-section) and for risk assessment.

Data source

Materials and methods

Test guideline
Qualifier:
no guideline followed
Principles of method if other than guideline:
Qsar-Model, Calculation with EPISUITE 4.1
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water

Results and discussion

Partition coefficient
Type:
log Pow
Partition coefficient:
-2.28
Temp.:
25 °C
Remarks on result:
other: Calculated (QSAR)

Any other information on results incl. tables

Log Kow(version 1.68 estimate): -2.28

SMILES : CN(C)P(CL)(Cc1ccccc1)(N(C)C)N(C)C

CHEM :

MOL FOR: C13 H25 CL1 N3 P1 MOL WT : 289.79 -------+-----+--------------------------------------------+---------+--------

TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE -------+-----+--------------------------------------------+---------+--------

Frag | 6 | -CH3 [aliphatic carbon] | 0.5473 | 3.2838

Frag | 1 | -CH2- [aliphatic carbon] | 0.4911 | 0.4911

Frag | 1 | -CL [chlorine, aliphatic attach] | 0.3102 | 0.3102

Frag | 6 | Aromatic Carbon | 0.2940 | 1.7640

Frag | 3 | -N-P [nitrogen, phosphorus attach] |-0.4367 | -1.3101

Frag | 1 | >P

Applicant's summary and conclusion