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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
27 July 2017 - 15 November 2017
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
Qualifier:
according to
Guideline:
other: EU method A.24 (Partition coefficient - HPLC method)
Deviations:
no
Qualifier:
according to
Guideline:
EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
Deviations:
no
GLP compliance:
yes (incl. certificate)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
- Batch n°: M16LB4523
- Analytical purity: 99.8%
- Expiration date: 09 February 2018 (retest date)
- Storage condition: at room temperature
Analytical method:
high-performance liquid chromatography
photometric method
Key result
Type:
log Pow
Partition coefficient:
2.1
Temp.:
20 °C
pH:
7
Details on results:
Calculation method
As the nitro group could not be correctly defined in Pallas, no calculation result could be reported.
No pKa values for acidic and basic groups in the molecular structure of the test item in the logarithm range of 1 - 14 were calculated.

Main study
The equation of the regression line was: log k’ = 0.337 ´ log Pow – 0.873 (r = 0.995, n = 18). Detailed results are given in the table in the next section.

Pow of the test item

 Substance   tr,1 (min)  tr,2 (min)     mean tr (n=2)  log Pow  Pow
 Formamide (t0) 0.610   0.610  0.610    
 2-Butanone  0.706  0.701    0.3  
 Benzyl alcohol  0.777  0.775    1.1  
 Nitrobenzene 0.950   0.947    1.9  
 Toluene  1.485  1.484    2.7  
 1,4-Dichlorobenzene  1.906  1.906    3.4  
 Biphenyl  2.537  2.536    4.0  
 Dibenzyl  4.164  4.156    4.8  
 Triphenylamine  7.556  7.530    5.7  
 4,4’-DDT  10.879  10.816    6.5  
 Test item – peak 1(degradation product)  0.563  0.565  0.564  < 0.3  < 2.0
 

Test item – peak 2(degradation product)

0.795   0.794  0.795  1.0  1.1 E1
 Test item – peak 3 (test item)  1.028  1.026  1.027  2.1  1.3 E2
Conclusions:
The HPLC method was applied for the determination of the partition coefficient (Pow) of JNJ-39722280-AAA (4-nitrobenzene-1-sulfonyl chloride).
The Pow values of the test item were: < 2.0 for Test item – peak 1 (degradation product); 1.1E1 for Test item – peak 2 (degradation product) and 1.3E2 for Test item – peak 3 (test item) corresponding to log Pow values of < 0.3, 1.0 and 2.1.

Description of key information

The partition coefficient of 4-Nitrobenzene-1-sulfonyl chloride was determined in a GLP study performed according to OECD Guideline 117, EU Method A.24 and EPA OPPTS 830.7570 (K1, Reingruber, 2018).

The HPLC method was applied for the determination of the partition coefficient (Pow). The Pow values of the test item were: < 2.0 for Test item – peak 1 (degradation product); 1.1E1 for Test item – peak 2 (degradation product) and 1.3E2 for Test item – peak 3 (test item) corresponding to log Pow values of < 0.3, 1.0 and 2.1.

Key value for chemical safety assessment

Log Kow (Log Pow):
2.1
at the temperature of:
20 °C

Additional information