Pentyl formate

Toxicity to microorganisms

Link to relevant study record(s)

Reference

Endpoint:

toxicity to microorganisms, other

Type of information:

experimental study

Adequacy of study:

weight of evidence

Reliability:

4 (not assignable)

Justification for type of information:

Data is from reliable publication

Qualifier:

according to guideline

Guideline:

other: Refer below principle

Principles of method if other than guideline:

Quantitative structure – activity relationships were developed for the toxicity of 56 aliphatic esters including test chemical Pentyl formate to the protozoan ciliate Tetrahymena pyriformis. The toxicity was measured as A=Log(1/IGC50), where IGC50 is the concentration which inhibits a 50% growth of T. pyriformis by using Van der Waals (VdW) ovality as shape molecular descriptor.

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of test material (as cited in study report): n-amyl formate
- Molecular formula: C6H12O2
- Molecular weight: 116.158 g/mole
- Substance type: organic
- Physical state: Liquid

Analytical monitoring:

not required

Vehicle:

no

Test organisms (species):

Tetrahymena pyriformis

Test type:

other: predicted

Water media type:

freshwater

Reference substance (positive control):

not required

Key result

Dose descriptor:

other: IGC50

Effect conc.:

1.161 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

growth inhibition

Remarks on result:

other: IGC 50 value estimated by Van der Waals (VdW) ovality as shape molecular descriptor.

Reported statistics and error estimates:

The uncertainty in the model was quantified by standard error (s), and the reliability by the F (Fisher) and t (Student) statistics. The t-test was used to determine the 95% confidence limits of the QSAR models.

Toxic activity and ovality molecular descriptors:

Ester	A	Θ1D	Θ2D	Θ3D
n-amyl formate	-0.7826	1.1967	1.4335	1.7118

 

The values of predicted toxicity value, Ac and Apr, together with their deviations from experimental value for the ester:

Ester	Ac^#	Δ=A- Ac	Apr*	Δ=A- Apr
n-amyl formate	-0.5037	-0.2789	-0.5077	-0.2749

 

Validity criteria fulfilled:

not specified

Conclusions:

The inhibitory growth concentration, IGC50 of test species Tetrahymena pyriformis by chemical n-amyl formate (Cas no.638-49-3) was calculated to be 1.1615 mg/l (1/log IGC50= -1.96).

Executive summary:

Quantitative structure – activity relationships were developed for the toxicity of 56 aliphatic esters including test chemical Pentyl formate to the protozoan ciliate Tetrahymena pyriformis. The toxicity was measured as A=Log(1/IGC50), where IGC50 is the concentration which inhibits a 50% growth of T. pyriformis by using Van der Waals (VdW) ovality as shape molecular descriptor.

The uncertainty in the model was quantified by standard error (s), and the reliability by the F (Fisher) and t (Student) statistics. The t-test was used to determine the 95% confidence limits of the QSAR models.

According to QSAR model calculation using Van der Waals (VdW) ovality as shape molecular descriptor approch The inhibitory growth concentration, IGC50 of test species Tetrahymena pyriformis by chemical n-amyl formate (Cas no.638-49-3) was calculated to be 1.1615 mg/l (1/log IGC50= -1.96).

Description of key information

Quantitative structure – activity relationships were developed for the toxicity of 56 aliphatic esters including test chemical Pentyl formate to the protozoan ciliate Tetrahymena pyriformis. The toxicity was measured as A=Log(1/IGC50), where IGC50 is the concentration which inhibits a 50% growth of T. pyriformis by using Van der Waals (VdW) ovality as shape molecular descriptor.

The uncertainty in the model was quantified by standard error (s), and the reliability by the F (Fisher) and t (Student) statistics. The t-test was used to determine the 95% confidence limits of the QSAR models.

According to QSAR model calculation using Van der Waals (VdW) ovality as shape molecular descriptor approch The inhibitory growth concentration, IGC50 of test species Tetrahymena pyriformis by chemical n-amyl formate (Cas no.638-49-3) was calculated to be 1.1615 mg/l (1/log IGC50= -1.96).

Additional information

Four studies including experimental data from reliable journal source for toxicity to micro organism endpoint of test chemical Pentyl formate (Cas no. 638-49-3) with relevant read across which is structurally similar to target were summarised as follows:

 

First study from journal Farmacia (Bucharest, Romania) (2013), 61(4), 670-684 suggest quantitative structure – activity relationships were developed for the toxicity of 56 aliphatic esters including test chemical Pentyl formate to the protozoan ciliate Tetrahymena pyriformis. The toxicity was measured as A=Log(1/IGC50), where IGC50 is the concentration which inhibits a 50% growth of T. pyriformis by using Van der Waals (VdW) ovality as shape molecular descriptor. The uncertainty in the model was quantified by standard error (s), and the reliability by the F (Fisher) and t (Student) statistics. The t-test was used to determine the 95% confidence limits of the QSAR models.According to QSAR model calculation using Van der Waals (VdW) ovality as shape molecular descriptor approch The inhibitory growth concentration, IGC50 of test species Tetrahymena pyriformis by chemical n-amyl formate (Cas no.638-49-3) was calculated to be 1.1615 mg/l (1/log IGC50= -1.96).

And another journal FARMACIA, 2009, Vol. 57, 5;549-561 for target indicate the toxicity was measured as A=Log(1/IGC50), where IGC50 is the concentration which inhibits a 50% growth of T. pyriformis by using Van der Waals (VdW) measures of molecular compressibility. According to QSAR model calculation using Van der Waals (VdW) measures of molecular compressibility approach the inhibitory growth concentration, IGC50 of test species Tetrahymena pyriformis by chemical n-amyl formate (Cas no.638-49-3) was calculated to be 6.13 mg/l (1/log IGC50= -0.7826).

Whereas read across chemical Hexyl formate (Cas no. 629-33-4) suggest the inhibitory growth concentration, IGC50 of test species Tetrahymena pyriformis by chemical n-hexyl formate (Cas no.629-33-4) was calculated to be 880 mg/l (1/log IGC50= -8.17) ( Farmacia (Bucharest, Romania) (2013), 61(4), 670-684)

And from another source FARMACIA, 2009, Vol. 57, 5;549-561 same read across i.e Hexyl formate (Cas no. 629-33-4) indicate the inhibitory growth concentration, IGC50 of test species Tetrahymena pyriformis by chemical n-hexyl formate (Cas no.629-33-4) was calculated to be 880 mg/l (1/log IGC50= -8.17).

Thus based on the all available studies concluded that the test chemical Pentyl formate (Cas no. 638-49-3) may have concern for micro organism toxicity.