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EC number: - | CAS number: -
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:
- accepted calculation method
Data source
Referenceopen allclose all
- Reference Type:
- other:
- Title:
- Unnamed
- Year:
- 2 017
- Report date:
- 2017
- Reference Type:
- other: EPIWIN calculation
- Title:
- Unnamed
- Year:
- 2 016
- Report date:
- 2016
Materials and methods
- 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
Constituent 1
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- -1.31
- Temp.:
- 25 °C
- Remarks on result:
- other: The substance is within the applicability domain of the model.
Any other information on results incl. tables
KOWWIN Program (v1.68) Results:
===============================
Log Kow(version 1.68 estimate): -1.31
SMILES : CC1(CO)C(O)CCC2(C)C1CC(O)C3(C)OC4=C(C(O)C23)C(=O)OC(=C4)c5cccnc5
CHEM :
MOL FOR: C25 H31 N1 O7
MOL WT : 457.53
TYPE |
NUM |
LOGKOW FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
3 |
-CH3 [aliphatic carbon] |
0.5473 |
1.6419 |
Frag |
4 |
-CH2- [aliphatic carbon] |
0.4911 |
1.9644 |
Frag |
5 |
-CH [aliphatic carbon] |
0.3614 |
1.8070 |
Frag |
4 |
=CH- or =C< [olefinc carbon] |
0.3836 |
1.5344 |
Frag |
4 |
-OH [hydroxy, aliphatic attach] |
-1.4086 |
-5.6344 |
Frag |
1 |
-O- [oxygen, aliphatic attach] |
-1.2566 |
-1.2566 |
Frag |
5 |
Aromatic Carbon |
0.2940 |
1.4700 |
Frag |
1 |
Aromatic Nitrogen |
-0.7324 |
-0.7324 |
Frag |
1 |
-C(=O)O [ester, aliphatic attach] |
-0.9505 |
-0.9505 |
Frag |
3 |
-tert Carbon [3 or more carbon attach] |
0.2676 |
0.8028 |
Factor |
1 |
Cyclic ester correction |
-1.0577 |
-1.0577 |
Factor |
1 |
Multi-alcohol correction |
0.4064 |
0.4064 |
Factor |
4 |
Fused aliphatic ring unit correction |
-0.3421 |
-1.3684 |
Factor |
1 |
Pyridine ring (non-fused) correction |
-0.1621 |
-0.1621 |
Const |
|
Equation Constant |
|
0.2290 |
Log Kow = -1.3062
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 (457.53 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)
Not 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):
Applicability Domain of KOWWIN v1.68
Model:
KOWWIN v1.68
Substance:
CAS:
155850-27-4
SMILES:
CC1(CO)C(O)CCC2(C)C1CC(O)C3(C)OC4=C(C(O)C23)C(=O)OC(=C4)c5cccnc5
Molecular Weight:
457.53
Molecular weight
Minimum
Maximum
Average
Training set
18.02
719.92
199.98
Validation set
27.03
991.15
258.98
Assessment of molecular weight
Molecular weight within range of training and validation set.
Appendix D: KOWWIN Fragments. Correction Factors. Coefficients and Frequency
The Tables below lists KOWWIN Fragment and Correction Factor descriptors with their coefficient values (Coef).
Max = maximum number of the fragment or correction factor that occurs in any individual compound
Number = the number of individual compounds having the fragment or correction factor in the dataset
The training dataset includes a total of 2447 compounds.
The validation dataset includes a total of 10946 compounds.
Part 1: Fragments
Fragment
Descriptor
Coef
Training Set
Validation Set
No. of instances of each fragment for the current substance
Max
Number
Max
Number
.
-CH3
[aliphatic carbon]
0.5473
13
1401
20
7413
3
-CH2-
[aliphatic carbon]
0.4911
18
1083
28
7051
4
-CH
[aliphatic carbon]
0.3614
16
460
23
3864
5
=CH- or =C<
[olefinc carbon]
0.3836
10
239
10
1847
4
-OH
[hydroxy. aliphatic attach]
-1.4086
6
187
9
1525
4
-O-
[oxygen. aliphatic attach]
-1.2566
5
108
12
1235
1
Aromatic Carbon
0.294
24
1790
30
8792
5
Aromatic Nitrogen
-0.7324
4
251
4
1349
1
-C(=O)O
[ester. aliphatic attach]
-0.9505
3
113
6
1178
1
-tert Carbon
[3 or more carbon attach]
0.2676
4
130
8
1381
3
Part 2: Correction Factors
.
Correction Factor Descriptor
Coef
Training Set
Validation Set
No. of instances of each correction factor for the current substance
Max
Number
Max
Number
.
Cyclic ester correction
-1.0577
1
14
2
144
1
Multi-alcohol correction
0.4064
1
97
1
499
1
Fused aliphatic ring unit correction
-0.3421
8
41
8
684
4
Pyridine ring (non-fused) correction
-0.1621
1
128
3
476
1
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