Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Physical & Chemical properties

Partition coefficient

Currently viewing:

Administrative data

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Justification for type of information:
1. SOFTWARE: EPIWIN SUITE (US-EPA)

2. MODEL: KOWWIN v 1.68

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : O=C(NN(c(cccc1)c1)C2)C2(CO)C
CHEM : 3-Pyrazolidinone, 4-(hydroxymethyl)-4-methyl-1-phenyl-
MOL FOR: C11 H14 N2 O2
MOL WT : 206.25

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF
- Defined endpoint: logKow
- Unambiguous algorithm: yes
- Defined domain of applicability: no
- Appropriate measures of goodness-of-fit and robustness and predictivity: yes
- Mechanistic interpretation: yes

5. APPLICABILITY DOMAIN
Structure falls within molecular weights as defined in the validation set and training set-
6. ADEQUACY OF THE RESULT
All fragments in the molecule are described in the calculations

Data source

Reference
Title:
Unnamed
Year:
2018
Report date:
2018

Materials and methods

Test guideline
Guideline:
other: REACH guidance on QSARs and grouping of chemicals, Chapter R.6 (ECHA, 2008)
Principles of method if other than guideline:
Calculation based on KOWWIN v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
GLP compliance:
no
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
4-(hydroxymethyl)-4-methyl-1-phenylpyrazolidin-3-one
EC Number:
235-920-3
EC Name:
4-(hydroxymethyl)-4-methyl-1-phenylpyrazolidin-3-one
Cas Number:
13047-13-7
Molecular formula:
C11H14N2O2
IUPAC Name:
4-(hydroxymethyl)-4-methyl-1-phenylpyrazolidin-3-one
Specific details on test material used for the study:
Structural base for QSAR

Results and discussion

Partition coefficient
Type:
log Pow
Partition coefficient:
0.18
Remarks on result:
other: QSAR data
Remarks:
information on temperature and pH not relevant

Any other information on results incl. tables

KOWWIN Program (v1.68) Results:

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

 

Log Kow(version 1.68 estimate): 0.18

 

SMILES : O=C(NN(c(cccc1)c1)C2)C2(CO)C

CHEM  : 3-Pyrazolidinone, 4-(hydroxymethyl)-4-methyl-1-phenyl-

MOL FOR: C11 H14 N2 O2

MOL WT : 206.25

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

TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE

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

Frag | 1 | -CH3   [aliphatic carbon]               | 0.5473 | 0.5473

Frag | 2 | -CH2-  [aliphatic carbon]               | 0.4911 | 0.9822

Frag | 1 | -OH    [hydroxy, aliphatic attach]      |-1.4086 | -1.4086

Frag | 1 | -NH-   [aliphatic attach]               |-1.4962 | -1.4962

Frag | 6 | Aromatic Carbon                          | 0.2940 | 1.7640

Frag | 1 | -N   [aliphatic N, one aromatic attach] |-0.9170 | -0.9170

Frag | 1 | -C(=O)N [aliphatic attach]              |-0.5236 | -0.5236

Frag | 1 | -tert Carbon [3 or more carbon attach]  | 0.2676 | 0.2676

Factor| 1 | >N-N<- structure correction            | 0.7306 | 0.7306

Const |    | Equation Constant                        |        | 0.2290

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

Log Kow  =  0.1753

pH and temperature are not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".

Applicant's summary and conclusion

Conclusions:
The logP is calculated to be 0.18