Registration Dossier
Registration Dossier
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EC number: 443-870-0 | CAS number: 163520-33-0
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 3.8
- Temp.:
- 30 °C
- Remarks on result:
- other: undissociated test substance; 30 °C refers to the column temperature; pH: neutral
- Endpoint:
- partition coefficient
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Principles of method if other than guideline:
- Modelling program (ACD logD suite) has been used to estimate the logPo/w values in the relevant pH range (4 to 10).
- GLP compliance:
- no
- Type of method:
- other: calculation
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- >= -1.77 - <= -0.18
- Temp.:
- 25 °C
- pH:
- >= 4 - <= 10
- Details on results:
- Previously in 1998, logPo/w values were given for 5,5-diphenyl-2-isoxazoline-3-carboxylic acid (from 1.32 at pH 4.4 to -0.33 at pH 6.3: measured values) (report M-180295-01-1, not attached in this dossier). Therefore the actual simulated values are in the same range.
The corrected values given in the same report correspond to the logPo/w value of the non-ionised form of the molecule, which could occur only at very low pH values (1 unit below the pKa value: below 1.7 with a pKa value of 2.67).
Simulations with another program (KOWINNT part of Episuite, USEPA software) are not reliable for ionisable molecules at this program does not take into account the influence of the pH on the simulated values. It only gives values for the non-ionised form of the molecules, which may exist at very low pH values (below pH 4 for 5,5-diphenyl-2-isoxazoline-3-carboxylic acid). - Endpoint:
- partition coefficient
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Principles of method if other than guideline:
- Modelling program (ACD logD suite) has been used to estimate the logPo/w values in the relevant pH range (4 to 10).
- GLP compliance:
- no
- Type of method:
- other: calculation
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- >= -2.81 - <= -0.87
- Temp.:
- 25 °C
- pH:
- >= 4 - <= 10
- Details on results:
- Previously in 1998, logPo/w values were given for 5,5-diphenyl-2-isoxazoline-3-carboxylic acid (from 1.32 at pH 4.4 to -0.33 at pH 6.3: measured values) (report M-180295-01-1, not attached in this dossier). Therefore the actual simulated values are in the same range.
The corrected values given in the same report correspond to the logPo/w value of the non-ionised form of the molecule, which could occur only at very low pH values (1 unit below the pKa value: below 1.7 with a pKa value of 2.67).
Simulations with another program (KOWINNT part of Episuite, USEPA software) are not reliable for ionisable molecules at this program does not take into account the influence of the pH on the simulated values. It only gives values for the non-ionised form of the molecules, which may exist at very low pH values (below pH 4 for 5-(4-hydroxyphenyl)-5-phenyl-4,5-dihydro-3-isoxazolecarboxylic acid).
Referenceopen allclose all
Calculation of the calibration curve log k'/log Kow
Eluent : 60% acetonitrile, 40% de-ionised water
Reference substances: neutral
Dead time t0: 1.911 min (HPLC –Method)
Calibration substance |
tR [min] 1. |
tR [min] 2. |
tR [min] mean |
k’ |
Log k’ |
Log P |
2-Butanone |
2.19 |
2.19 |
2.19 |
0.15 |
-0.84 |
0.30 |
Acetanilide |
2.11 |
2.12 |
2.11 |
0.11 |
-0.97 |
0.95 |
Cinnamic alcohol |
2.44 |
2.44 |
2.44 |
0.28 |
-056 |
1.90 |
2.6-Dichlorobenzonitrile |
4.09 |
4.08 |
4.09 |
1.14 |
0.06 |
2.64 |
Allyl-phenyl ether |
4.75 |
4.75 |
4.75 |
1.49 |
0.17 |
2.90 |
Benzophenone |
4.83 |
4.83 |
4.83 |
1.53 |
0.18 |
3.18 |
Isopropylbenzene |
7.78 |
7.79 |
7.78 |
3.07 |
0.49 |
3.66 |
Diphenylether |
7.39 |
7.38 |
7.39 |
2.86 |
0.46 |
4.21 |
Fluoranthene |
13.45 |
13.45 |
13.45 |
6.04 |
0.78 |
4.70 |
DDT |
29.62 |
29.62 |
29.62 |
14.50 |
1.16 |
6.19 |
test substance |
6.63 |
6.63 |
6.63 |
2.47 |
0.39 |
3.80 |
log Kow = a +b log k’
a = 2.833
b = 2468
r² = 0.9503
Regarding the structure of 5,5-diphenyl-2-isoxazoline-3-carboxylic acid (carboxylic acid), their logPo/w
should depend on the pH and their corresponding state of dissociation. Using ACD logD program,
the logPo/w Of 5,5-diphenyl-2-isoxazoline-3-carboxylic acid was calculated for a range of pH values.
The following table is given the values obtained depending on the pH:
pH |
4 |
5 |
6 |
7 |
8 |
9 |
10 |
5,5-diphenyl-2-isoxazoline-3-carboxylic acid logPo/w |
-0.18 |
-1.08 |
-1.63 |
-1.75 |
-1.77 |
-1.77 |
-1.77 |
Regarding the structure of 5-(4-hydroxyphenyl)-5-phenyl-4,5-dihydro-3-isoxazolecarboxylic acid (carboxylic acid), the log Po/w
should depend on the pH and their corresponding state of dissociation. Using ACD logD program,
the log Po/w of 5-(4-hydroxyphenyl)-5-phenyl-4,5-dihydro-3-isoxazolecarboxylic acid was calculated for a range of pH values.
The following table is given the values obtained depending on the pH:
pH |
4 |
5 |
6 |
7 |
8 |
9 |
10 |
5-(4-hydroxyphenyl)-5-phenyl-4,5-dihydro-3-isoxazolecarboxylic acid logPo/w |
-0.87 |
-1.78 |
-2.35 |
-2.49 |
-2.51 |
-2.55 |
-2.81 |
Description of key information
log Pow: 3.80 (neutral pH) for the parent substance
-0.18 (pH 4) / -1.77 (pH 10) 5,5-diphenyl-2-isoxazoline-3-carboxylic
-0.87 (pH 4) /-2.81 (pH 10) 5-(4-hydroxyphenyl)-5-phenyl-4,5-dihydro-3-isoxazolecarboxylic acid
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 3.8
- at the temperature of:
- 30 °C
Additional information
The Log Po/w of the substance was measured according to OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method).
The Log Po/w of the hydrolysis products was calculated. Regarding the structure of both 5,5-diphenyl-2-isoxazoline-3-carboxylic acid and 5-(4-hydroxyphenyl)-5-phenyl-4,5-dihydro-3-isoxazolecarboxylic acid (carboxylic acids), their logPo/w should depend on the pH and their corresponding state of dissociation. Using ACD logD program, the logPo/w of 5,5-diphenyl-2-isoxazoline-3-carboxylic acid and 5-(4-hydroxyphenyl)-5-phenyl-4,5-dihydro-3-isoxazolecarboxylic acid were calculated for a range of pH values.
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