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EC number: 949-316-9 | CAS number: 1965233-46-8
Partition coefficient
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
Data source
Referenceopen allclose all
- Reference Type:
- other company data
- Title:
- Unnamed
- Year:
- 2 020
- Report date:
- 2020
- Reference Type:
- other: Estimation software
- Title:
- Estimation Programs Interface Suite for Microsoft Windows, v4.11
- Author:
- US-EPA
- Year:
- 2 012
- Bibliographic source:
- United States Environmental Protection Agency, Washington, DC, USA
Materials and methods
Test guideline
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- Estimation of log Kow using KOWWIN v1.68
- GLP compliance:
- no
- Type of method:
- other: estimation method
- Partition coefficient type:
- octanol-water
Test material
- Test material form:
- solid
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- 1.2
- Temp.:
- 25 °C
- Remarks on result:
- other: The substance is within the applicability domain of the model.
Any other information on results incl. tables
Log Kow(version 1.68 estimate): 1.20
SMILES : O=C2C=CN(c1ccc(CL)cc1)N2
CHEM : 1-(4-Chlorophenyl)-1,2-dihydro-3H-pyrazol-3-one
MOL FOR: C9 H7 CL1 N2 O1
MOL WT : 194.62
----------+-----+------------------------------------------------+----------+----------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
----------+-----+------------------------------------------------+----------+----------
Frag | 2 | =CH- or =C< [olefinc carbon] | 0.3836 | 0.7672
Frag | 1 | -NH- [aliphatic attach] | -1.4962 | -1.4962
Frag | 6 | Aromatic Carbon | 0.2940 | 1.7640
Frag | 1 | -CL [chlorine, aromatic attach] | 0.6445 | 0.6445
Frag | 1 | -C(=O)N [aliphatic attach] |-0.5236 | -0.5236
Factor | 1 | >N-N<- structure correction | 0.7306 | 0.7306
Const | | Equation Constant | | 0.2290
---------+------+------------------------------------------------+----------+----------
Log Kow = 1.1985
Applicant's summary and conclusion
- Executive summary:
QPRF: KOWWIN v1.68 (01 Nov. 2013)
1.
Substance
See “Test material identity”
2.
General information
2.1
Date of QPRF
See “Data Source (Reference)”
2.2
QPRF author and contact details
See “Data Source (Reference)”
3.
Prediction
3.1
Endpoint
(OECD Principle 1)Endpoint
Octanol-water partition coefficient (log Kow)
Dependent variable
Octanol-water partition coefficient (log Kow)
3.2
Algorithm
(OECD Principle 2)Model or submodel name
KOWWIN
Model version
v. 1.68
Reference to QMRF
QMRF: Estimation of Octanol-Water Partition Coefficient using KOWWIN v1.68 (EPI Suite v4.11)
Predicted value (model result)
See “Results and discussion”
Input for prediction
Chemical structure via CAS number or SMILES
Descriptor values
- Chemical structure
- Fragments
- Correction factors
3.3
Applicability domain
(OECD principle 3)Domains:
1) Molecular weight
(range of test data set: 18.02 to 719.92 g/mol; On-Line KOWWIN User’s Guide, Ch. 6.2.3 Estimation Domain)Substance (not) within range (194.62 g/mol)
2) Fragments: Number of instances of the identified fragments does not exceed the maximum number as listed in Appendix D (On-Line KOWWIN User’s Guide)
fulfilled.
3) Fragments: Substance has a functional group(s) or other structural features not represented in the training set, and for which no fragment coefficient was developed (Appendix D, On-Line KOWWIN User’s Guide)
applicable.
4) Correction factors: Number of instances of the identified correction factor does not exceed the maximum number as listed in Appendix D (On-Line KOWWIN User’s Guide)
fulfilled.
3.4
The uncertainty of the prediction
(OECD principle 4)According to REACH Guidance Document R.7a, (Nov. 2012), solubility in water is difficult to model accurately. For this reason, as well as the fact that the experimental error on solubility measurements can be quite high (generally reckoned to be about 0.5 log unit), the prediction of aqueous solubility is not as accurate as is the prediction of octanol/water partitioning.
3.5
The chemical mechanisms according to the model underpinning the predicted result
(OECD principle 5)The water solubility of a substance depends on its affinity for water as well as its affinity for its own crystal structure. In general, substances with high melting points have poor solubility in any solvent.
References
- US EPA (2012). On-Line KOWWIN User’s Guide.
Assessment of estimation domain (molecular weight, fragments, correction factors):
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