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Partition coefficient

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Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
weight of evidence
Study period:
2006-10-31 - 2006-11-14
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
Qualifier:
according to guideline
Guideline:
other: see 'Version / remarks'
Version / remarks:
"Methods of Testing New Chemical Substances, Etc.” (Pharmaceuticals and Medical Devices Agency Notification No. 1121002 on November 21, 2003, Manufacturing Industries Policy No. 2 on November 13, 2003, and the Ministry of Environment, the Environmental Policy Office Notification No. 031121002, partially revised on April 1, 2005) (Partition Coefficient Measurement Test in Water and 1-Octanol)
Deviations:
no
GLP compliance:
yes
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
Storage conditions and stability confirmation under the storage conditions
Storage conditions Stored in a cool and dark place
Stability confirmation Based on the results of measuring the infrared absorption spectrum of the test substance before the start and after the end of the experiment, it was confirmed that both spectra matched and [the test substance] was stable under the storage conditions

Confirmation of the test substance
The spectra measured at Kurume Office was confirmed to match with the infrared absorption spectra described in the Spectral Database for Organic Compounds compiled by National Institute of Advanced Industrial Science and Technology
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
2.6
Temp.:
25 °C
pH:
3
Details on results:
Regression equation of the regression line under the measurement conditions:
log Pow = 1.946 * log k + 1.785 (r = 0.998)

Name of the substance measured tR k log k log Pow
Standard substance (For dead time measurement: t0)
Thiourea
2.02
2.02
Average t0 = 2.02
Phenol 3.42
3.42
0.693
0.693
-0.159
-0.159
1.5
1.5
p-cresol 4.55
4.55
1.252
1.252
0.098
0.098
1.9
1.9
4-chlorophenol 5.92
5.92
1.931
1.931
0.286
0.286
2.4
2.4
1-naphthol 8.07
8.07
2.995
2.995
0.476
0.476
2.7
2.7
4-phenyl phenol 12.60
12.60
5.238
5.238
0.719
0.719
3.2
3.2
2,4,6-trichloro phenol 21.73
21.75
9.757
9.767
0.989
0.990
3.7
3.7
Test substance 2,5-xylenol 7.03
7.03
2.480
2.480
0.394
0.394
2.6
2.6
Conclusions:
To obtain knowledge on the partition coefficient of K-1227D in water and 1-octanol. The partition coefficient of 2,5-xylenol was measured as log Pow = 2.6 at 25 °C and a pH-value of 3.
Executive summary:

According to OECD Guideline 117 and to "Methods of Testing New Chemical Substances, Etc." the partition coefficient of 2,5-xylenol was measured. The partition coefficient of 2,5-xylenol was measured as log Pow = 2.6 at 25 °C and a pH-value of 3.

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Qualifier:
according to guideline
Guideline:
other: no data
GLP compliance:
no
Type:
log Pow
Partition coefficient:
2.34
Temp.:
25 °C
Remarks on result:
other: handbook data, pH value not given
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
weight of evidence
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)
GLP compliance:
not specified
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
2.2
pH:
>= 5 - <= 8
Remarks on result:
other: room temperature assumed

Average Partition Coefficient (n-octanol/water): 2.20 ± 0.09

 Mobile phase

[Acetonitrile : water]

 Retention time

[min.]

 log P

(interpolated)

 1:1  3.4  2.10
 3:2  2.72  2.26
 2:3  4.33  2.23
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Qualifier:
according to guideline
Guideline:
other: no data
GLP compliance:
no
Type:
log Pow
Partition coefficient:
2.33
Remarks on result:
other: handbook data, pH and temperature not given
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
Qualifier:
according to guideline
Guideline:
other: no data
GLP compliance:
no
Partition coefficient:
2.61
Remarks on result:
other: pH value and temperature not given

Description of key information

log Kow = 2.6 at 25 °C and pH3 (undissociated form)

(OECD TG 117, HPLC method)

Key value for chemical safety assessment

Log Kow (Log Pow):
2.6
at the temperature of:
25 °C

Additional information

log Kow values in the range 2.2 to 2.6 were determined by HPLC method, found in handbooks, and calculated by QSAR. In a weight of evidence approach the log Kow = 2.6 at 25 °C and pH3 was chosen as key value for chemical safety assessment.