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EC number: 616-079-5 | CAS number: 74336-55-3
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:
- other: The calculation was using the scientific acceptable software program as recommended in Guideline under REACH Regulation (EC) No 1907/2006
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other: unpublished calculation
- Title:
- EPI Suite calculation for CAS
- Bibliographic source:
- EPI Suite version 4.11, online query 28 November 2012
- Report date:
- 2012
Materials and methods
- Principles of method if other than guideline:
- The calculation was based on fragment method using KOWWIN (v1.68) module of software EPI Suite v.4.11
- GLP compliance:
- no
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 2-methyl-1H,9H-pyrazolo[3,2-b]quinazolin-9-one
- EC Number:
- 616-079-5
- Cas Number:
- 74336-55-3
- Molecular formula:
- C11 H9 N3 O
- IUPAC Name:
- 2-methyl-1H,9H-pyrazolo[3,2-b]quinazolin-9-one
- Details on test material:
- - Substance type: organic
- Physical state: solid
Constituent 1
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- 0.92
- Temp.:
- 25 °C
Any other information on results incl. tables
The substance is within the applicability domain of the model.
1) KOWWIN Program (v1.68) Results:
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Log Kow(version 1.68 estimate): 0.92
TYPE |
NUM |
LOGKOW FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
1 |
-CH3 [aliphatic carbon] |
0.5473 |
0.5473 |
Frag |
1 |
C [aliphatic carbon - No H, not tert] |
0.9723 |
0.9723 |
Frag |
2 |
=CH- or =C< [olefinc carbon] |
0.3836 |
0.7672 |
Frag |
1 |
-NH- [aliphatic attach] |
-1.4962 |
-1.4962 |
Frag |
1 |
-N< [aliphatic attach] |
-1.8323 |
-1.8323 |
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 [aromatic attach] |
0.1599 |
0.1599 |
Factor |
1 |
>N-N<- structure correction |
0.7306 |
0.7306 |
Const |
|
Equation Constant |
|
0.2290 |
Log Kow = 0.9248
2) Assessment of estimation domain (molecular weight, fragments, correction factors):
Applicability Domain of KOWWIN v1.68 |
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Model: |
KOWWIN v1.68 |
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CAS: |
74336-55-3 |
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SMILES: |
CC2=CC3=Nc1ccccc1C(=O)N3N2 |
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Molecular Weight: |
199.21 |
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Molecular weight |
Minimum |
Maximum |
Average |
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Training set |
18.02 |
719.92 |
199.98 |
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Validation set |
27.03 |
991.15 |
258.98 |
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Assessment of molecular weight |
Molecular weight within range of training and validation set. |
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Appendix D: KOWWIN Fragments, Correction Factors, Coefficients and Frequency |
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The Tables below lists KOWWIN Fragment and Correction Factor descriptors with their coefficient values (Coef). |
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Max = maximum number of the fragment or correction factor that occurs in any individual compound |
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Number = the number of individual compounds having the fragment or correction factor in the dataset |
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The training dataset includes a total of 2447 compounds. |
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The validation dataset includes a total of 10946 compounds. |
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Part 1: Fragments |
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Fragment |
Descriptor |
Coef |
Training Set |
Validation Set |
No. of instances of each fragment for the current substance |
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Max |
Number |
Max |
Number |
. |
-CH3 |
[aliphatic carbon] |
0.5473 |
13 |
1401 |
20 |
7413 |
1 |
C |
[aliphatic carbon - No H, not tert] |
0.9723 |
3 |
242 |
11 |
1361 |
1 |
=CH- or =C< |
[olefinc carbon] |
0.3836 |
10 |
239 |
10 |
1847 |
2 |
-NH- |
[aliphatic attach] |
-1.4962 |
4 |
416 |
5 |
2371 |
1 |
-N< |
[aliphatic attach] |
-1.8323 |
4 |
308 |
6 |
2304 |
1 |
Aromatic Carbon |
|
0.294 |
24 |
1790 |
30 |
8792 |
6 |
-N |
[aliphatic N, one aromatic attach] |
-0.917 |
3 |
541 |
5 |
2687 |
1 |
-C(=O)N |
[aliphatic attach] |
-0.5236 |
4 |
342 |
5 |
2122 |
1 |
Part 2: Correction Factors |
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. |
Correction Factor Descriptor |
Coef |
Training Set |
Validation Set |
No. of instances of each correction factor for the current substance |
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Max |
Number |
Max |
Number |
. |
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>N-N<- structure correction |
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0.7306 |
1 |
22 |
1 |
132 |
1 |
Applicant's summary and conclusion
- Conclusions:
- The partition coefficient of test substance was estimated to be logPow= 00.92 at 25°C
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