2-Propenoic acid, butyl ester, reaction products with butadiene, sulfur and tri-Ph phosphite

Toxicity to terrestrial plants

Administrative data

Endpoint:

toxicity to terrestrial plants: long-term

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2014

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: The estimation for toxicity to terrestrial plants was performed with QSAR software v3.2.0. This tool is recommended by ECHA.

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Data source

Reference

Reference Type:

other company data

Title:

Unnamed

Year:

2014

Report date:

2014

Materials and methods

Test guideline

Qualifier:

no guideline required

Guideline:

other: QSAR Toolbox prediction based on read-across

Deviations:

not applicable

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

2-Propenoic acid, butyl ester, reaction products with butadiene, sulfur and tri-Ph phosphite

EC Number:

300-339-7

EC Name:

2-Propenoic acid, butyl ester, reaction products with butadiene, sulfur and tri-Ph phosphite

Cas Number:

93925-37-2

Molecular formula:

C18H15O3P.C7H12O2.C4H6.S as an example

IUPAC Name:

2-Propenoic acid, butyl ester, reaction products with butadiene, sulfur and tri-Ph phosphite

Test material form:

other: Liquid

Details on test material:

- Molecular weight (if other than submission substance): 384.22
- Smiles notation (if other than submission substance): CCCCOC(=O)C1CCC(SC2CCC(C(=O)OCCCC)CC2)CC1
- Physical state: liquid

Sampling and analysis

Analytical monitoring:

no

Test substrate

Vehicle:

no

Study design

Test type:

seedling emergence toxicity test

Study type:

other: QSAR Toolbox prediction based on read-across

Substrate type:

not specified

Limit test:

no

Total exposure duration:

21 d

Results and discussion

Effect concentrations

Species:

other: No Data

Duration:

21 d

Dose descriptor:

NOEC

Effect conc.:

778 mg/kg soil dw

Nominal / measured:

nominal

Conc. based on:

test mat.

Any other information on results incl. tables

Toxicity of the target chemical (778 mg/kg soil dw) is predicted from category members using read-across based on 2 values within the range 555 - 1.00E+03 mg/kg soil dw from 2 nearest neighbours compared by prediction descriptors. Category members are single chemicals or mixtures and are selected based on the profile of the target chemical. Only chemicals having experimental data are listed in the category (CAS59447-55-1 and CAS31778-10-6). The 2 category members are reported in more detail in the attached QSAR report.

 

Category definition and category members

Category definition:

Applicability domain of the category:

The applicability domain is defined by following scheme

1) Referential boundary:

The target chemical should be classified as Esters (Chronic toxicity) by US-EPA New ChemicalCategories

2) Parametric boundary:

The target chemical should have a value of log Kow which is >= 6.89

3) Parametric boundary:

The target chemical should have a value of log Kow which is <= 7.81

 

Prediction

Test chemical / test type: seedling emergence toxicity test

Endpoint:NOEC

Units:mg/kg soil dw

Duration:21 D

 

Unambiguous algorithm (OECD Principle 2):

Prediction approach:Read-across from category members. Experimental values for the target chemical (if any) were not used in prediction calculations

 

Calculation approach:Takes average value from the 5 nearest neighbours

Input for prediction (target chemical):SMILES

Descriptor and endpoint values for target chemical (if applicable): Log Kow = 7.34

Predicted value (model result):778 mg/kg soil dw

 

Uncertainty of the prediction (OECD Principle 4)

The prediction is based on 2 values within the range 555 - 1.00E+03, mg/kg soil dw Prediction confidence = ± 2.83E+03, mg/kg soil dw (95.0%)

 

Chemical and biological mechanisms (OECD Principle 5):

 

Profiling results for the target substance:

DNA binding by OASIS v.1.2:No alert found

DNA binding by OECD:No alert found

Estrogen Receptor Binding:Non binder, without OH or NH2 group

OECD HPV Chemical Categories:Not categorized

Protein binding by OASIS v1.2:No alert found

Protein binding by OECD:No alert found

Protein binding potency:Not possible to classify according to these rules (GSH)

Superfragments:No superfragment

Toxic hazard classification by Cramer (original):High (Class III)

Toxic hazard classification by Cramer (with extensions):High (Class III)

US-EPA New Chemical Categories:Esters (Chronic toxicity)

 

Applicant's summary and conclusion

Conclusions:

Toxicity of the target chemical (778 mg/kg soil dw) is predicted from category members using read-across based on 2 values within the range 555- 1.00E+03 mg/kg soil dw from 2 nearest neighbours compared by prediction descriptors.

Executive summary:

Toxicity of the target chemical (778 mg/kg soil dw) is predicted from category members using read-across based on 2 values within the range 555 - 1.00E+03 mg/kg soil dw from 2 nearest neighbours compared by prediction descriptors. Category members are single chemicals or mixtures and are selected based on the profile of the target chemical. Only chemicals having experimental data are listed in the category.

The target chemical FALLS within applicability domain of the prediction.

The descriptor values for the target chemical and the category members in case they are set of tautomers, set of metabolites or mixtures are calculated using the following rule(s):

1. "log Kow" - taking the weighted average value

The endpoint data used in the prediction is selected from the following database(s):

1. ECHA CHEM

Below is a summary table for endpoint & descriptor values for the target chemical and the category

members. Experimental values from data matrix are presented in bold font. Recalculated endpoint values (if required by selected data usage option in Gap Filling) are presented in italic font. Recalculated endpoint values based on experimental data only are presented in bold and italic font.

 

	Endpoint(s)	Descriptor(s)
	Terrest rial Toxicity	log Kow
	mg/kg soil dw	-
Target chemical	-	7.34
1Cat. member No. 1	555	6.89
2Cat. member No. 2	1.00E+03	7.81