2-nitro-4-(trifluoromethyl)benzonitrile

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

comparable to guideline study

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2019

Report date:

2019

Materials and methods

Test guideline

Qualifier:

equivalent or similar to guideline

Guideline:

OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)

GLP compliance:

yes

Remarks:

The test was performed in compliance with the requirements of the Principles of Good Laboratory Practices (GB/T 22278-2008).

Type of method:

flask method

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

2-nitro-4-(trifluoromethyl)benzonitrile

EC Number:

212-298-1

EC Name:

2-nitro-4-(trifluoromethyl)benzonitrile

Cas Number:

778-94-9

Molecular formula:

C8H3F3N2O2

IUPAC Name:

2-nitro-4-(trifluoromethyl)benzonitrile

Study design

Analytical method:

gas chromatography

Results and discussion

Partition coefficient

Partition coefficient 1

Type:

Pow

Partition coefficient:

3.14

Temp.:

25 °C

Remarks on result:

other: pH is not available

Partition coefficient 2

Type:

log Pow

Partition coefficient:

1.49

Temp.:

25 °C

Remarks on result:

other: pH is not available

Any other information on results incl. tables

Test substance measurement method

(1) Specificity

Under the above-described GC instrument conditions, the ethyl acetate blank sample was injected, and no interference peaks appeared within the test substance retention time; one chromatographic peak appeared at 5.585 minutes for the test substance standard solution (20.0 mg/L).

(2) Precision

Sample injection was performed six times using 2.00 mg/L standard solution, relative standard deviation (RSD) for the peak area was 3.19 %.

 

(3) Working curve

Under the above-described GC-FID instrument conditions, the measured concentrations of the samples injected were 0.10, 0.50, 1.00, 2.00, 10.0, and 20.0 mg/L. The test substance standard solution chromatogram peak area and the corresponding concentration were subjected to linear fitting, yielding the working curve shown in Figure 1. The regression equation was: y = 558.15x + 34.054, and the correlation coefficient R² was 1, where y is peak area (uV*S), and x is concentration (mg/L). The results indicated that, within the 0.10-20.0 mg/L concentration range, linearity was good.

 

(4) Recovery rate

Water phase: 0.0500 mL standard stock solution V was aspirated and diluted with test-use water to 10 mL, yielding the spike water sample with a concentration of 5.00 mg/L, three parallels in total. Taking 10 mL of the spike water sample, 10 mL ethyl acetate was used for extraction twice. The extraction liquids were combined and diluted to 10 mL and filtered through a 0.22-μm organic membrane. The initial 1 mL of filtrate being discarded, 1.00 mL filtrate was then collected and used for GC-FID analysis.

N-octanol phase: 2.00 mL standard stock solution 1 was aspirated and diluted with n-octanol to 10 mL, yielding the spike water sample with a concentration of 200 mg/L, three parallels in total. Taking 0.500 mL of the spiked solution, ethyl acetate was added to dilute to 10 mL and filtered through a 0.22-μm membrane. The initial 1 mL of filtrate being discarded, the filtrate was collected and GC-FID analysis used to measure test substance concentration.

The results revealed that when the spike concentration of the test substance in water phase was 5.00 mg/L, mean recovery rate was 92.0% and relative standard deviation was 1.06%. When the spiked concentration of the test substance in n-octanol phase was 200 mg/L, recovery rate was 82.7% and relative standard deviation was 1.31%.

(5) Instrument limit of detection (LOD) and instrument limit of quantification (LOQ)

The instrument’s lowest limit of detection (LOD) calculated using 3X S/N was 0.0100 mg/L and its lowest limit of quantification (LOQ) calculated using 10X S/N was 0.0300 mg/L.

 

Test substance concentration analysis results                                                            

The results revealed that P_ow mean values of test substance concentrations in the test system were 27.8, 36.4, and 30.1, mean P_ow was 31.4.

Conclusions 

Under 25 °C conditions, the test substance’s Pow was 31.4 (27.5-36.7) and the log Pow was 1.49 (1.44-1.56).