4-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]benzenesulphonamide

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

February 14th, 2018

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

test procedure in accordance with generally accepted scientific standards and described in sufficient detail

Qualifier:

according to guideline

Guideline:

OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)

Version / remarks:

Adopted 13 April 2004

GLP compliance:

yes (incl. QA statement)

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Analytical method:

high-performance liquid chromatography

Type:

log Pow

Partition coefficient:

2.56

Temp.:

30 °C

pH:

7.23 - 7.29

Details on results:

Sample capacity factor k for Thiourea and test item was found to be 0.000 and 1.410 for replication 1 and similarly the capacity factor k for Thiourea and test item for replication 2 was found to be 0.000 and 1.402 respectively.
The obtained results of log Pow test item was found to be 2.56 and 2.55 for replication 1 and 2 respectively, which is acceptable and within a range of ± 0.1 logs units. The mean log Pow was found to be 2.56 with corresponding to an octanol/water partition coefficient of log Pow ± 0.5 log units.

REPEATABILITY AND RIPRODUCIBILITY
Repeatability and reproducibility meets the acceptance criterion for standards such as Thiourea, Acetanilide, Nitrobenzene, Bromobenzene, Benzyl benzoate, Phenanthrene and Fluoranthene as the % RSD obtained was 0.08 % for Thiourea, 0.03 % for Acetanilide, 0.04 % for Nitrobenzene, 0.05 % for Bromobenzene, 0.04 % for Benzyl benzoate, 0.06 % for Phenanthrene and 0.07 % for Fluoranthene which is less than 1.0 %.
The correlation coefficient R for the relationship between log k and log Pow meets the acceptance criterion as obtained was 0.9774 which is ≥ 0.9.

DETERMINATION OF DEAD TIME
The dead time t0 was measured by using unretained organic substances such as thiourea and capacity factor was found to be 0.000.

DETERMINATION OF PARTITION COEFFICIENT OF TEST ITEM

Peak Name	Retention Time	Mean (t0) Thiourea	Mean (tR)test item	k	log k	log Pow	Average log Pow
Thiourea	2.363	2.363	5.694	1.41	0.1492	2.56	2.56
Test item	5.697
Thiourea	2.363
Test item	5.690
Thiourea	2.370	2.37	5.692	1.402	0.1467	2.55
Test item	5.690
Thiourea	2.370
Test item	5.693

DETERMINATION OF STANDARDS CAPACITY FACTOR (K)

Reference Standard Name	k	log k	Literature log Pow
Thiourea	0	-	NA
Acetanilide	0.362	-0.4413	1
Nitrobenzene	1.165	0.0663	1.9
Bromobenzene	2.666	0.4259	3
Benzylbenzoate	3.368	0.5274	4
Phenanthrene	5.591	0.7475	4.5
Fluoranthene	7.564	0.8788	5.1
Correlation Coefficient		0.9774
b (Slope)		3.1811
a (Intercept)		2.0812

REPEATABILITY AND RIPRODUCIBILITY

Reference Standard Name	Rep1. (tR)	Rep2. (tR)	Rep3. (tR)	Rep4. (tR)	Rep5. (tR)	Average(tR)	±SD	% RSD
Thiourea	2.363	2.363	2.367	2.367	2.363	2.365	0.002	0.08
Acetanilide	3.223	3.220	3.223	3.223	3.223	3.222	0.001	0.03
Nitrobenzene	5.120	5.117	5.120	5.123	5.120	5.120	0.002	0.04
Bromobenzene	8.673	8.667	8.6670	8.677	8.670	8.671	0.004	0.05
Benzylbenzoate	10.333	10.327	10.327	10.337	10.330	10.331	0.004	0.04
Phenanthrene	15.597	15.580	15.583	15.600	15.580	15.588	0.010	0.06
Fluoranthene	20.270	20.240	20.253	20.270	20.240	20.255	0.015	0.07

t_R: Retention time

Conclusions:

log Pow: 2.56 ± 0.5 at 30 °C and pH ca 7

Executive summary:

The Partition Coefficient of test item was determined in accordance with method and procedures outlined into the OECD guideline 117 and Test Guidelines, OPPTS 830.7570. The partition coefficient was determination of by HPLC-UV method and the retention times of the corresponding standards were confirmed by the individual injection in HPLC-UV method. Standards were Thiourea, Acetanilide, Nitrobenzene, Bromobenzene, Benzyl benzoate, Phenanthrene and Fluoranthene. The Sample was analyzed for two replications with duplicate injections for each replications. The corresponding mean retention times of Thiourea and test item for replication 1 for duplicate injections was found to be 2.363 and 5.694; the corresponding mean retention times of Thiourea and test item for replication 2 for duplicate injections was found to be 2.370 and 5.692.

Sample capacity factor k for Thiourea and test item was found to be 0.000 and 1.410 for replication 1 and similarly the capacity factor k for Thiourea and test item for replication 2 was found to be 0.000 and 1.402 respectively.

The obtained results of log Pow test item was found to be 2.56 and 2.55 for replication 1 and 2 respectively, which is acceptable and within a range of

±0.1 logs units. The mean log Pow was found to be 2.56 ± 0.5 log units.

Conclusion

log Pow: 2.56 ± 0.5 at 30 °C and pH ca 7

Description of key information

log Pow: 2.56 ± 0.5 at 30 °C and pH ca 7

Key value for chemical safety assessment

Log Kow (Log Pow):

2.56

at the temperature of:

30 °C

Additional information

OECD 117 - HPLC method