1,1'-Biphenyl,3',4',5'-trifluoro-2-nitro

Toxicity to aquatic algae and cyanobacteria

Some information in this page has been claimed confidential.

Administrative data

Endpoint:

toxicity to aquatic algae and cyanobacteria

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification

Data source

Reference

Reference 1

Reference Type:

other: QSAR calculation report

Title:

Unnamed

Year:

2018

Reference 2

Reference Type:

other: Estimation software

Title:

ECOlogical Structure-Activity Relationship Model (ECOSAR) Class Program v1.11

Author:

US EPA

Year:

2012

Bibliographic source:

United States Environmental Protection Agency, Washington DC, USA; March 2012

Materials and methods

Test guideline

Qualifier:

no guideline followed

Principles of method if other than guideline:

ECOSAR v1.11: Estimation of acute and chronic toxicity to green algae for chemical class "Neutral Organic SAR (Baseline Toxicity)"

GLP compliance:

no

Test material

Test material information

Constituent 1

Test material form:

solid: particulate/powder

Test organisms

Test organisms (species):

other: green algae

Study design

Test type:

not specified

Water media type:

freshwater

Total exposure duration:

96 h

Results and discussion

Effect concentrations

Duration:

96 h

Dose descriptor:

EC50

Effect conc.:

2.743 mg/L

Nominal / measured:

nominal

Conc. based on:

test mat.

Basis for effect:

not specified

Remarks on result:

other:

Remarks:

The substance is within the applicability domain of the model.

Applicant's summary and conclusion

Validity criteria fulfilled:

yes

Executive summary:

QPRF: ECOSAR v1.11

1.	Substance	See “Test material identity”
2.	General information
2.1	Date of QPRF	See “Data Source (Reference)”
2.2	QPRF author and contact details	See “Data Source (Reference)”
3.	Prediction
3.1	Endpoint (OECD Principle 1)	Endpoint		Toxicity to aquatic organisms: -       Green algae: 96-h EC50 -       Green algae: chronic value
		Dependent variable		-       Green algae: 96-h EC50 -       Green algae: chronic value
3.2		Model or submodel name		ECOSAR – Chemical Class: Neutral Organics: -       Green algae: 96-h EC50 -       Green algae: chronic value
		Model version		1.11
		Reference to QMRF		QMRF: Estimation of Toxicity to Aquatic Organisms Using ECOSAR v1.11 (EPI Suite v4.11): Chemical Class: Neutral Organics: Green Algae 96-h EC50 and Chronic Value
		Predicted value (model result)		See “Results and discussion”
		Input for prediction		- For chemical identity: CAS number or SMILES - Log Kow (optionally entered by user, or estimated by KOWWIN v1.68)
		Descriptor values		See “Any other information on materials and methods incl. tables”
3.3	Algorithm (OECD Principle 2)	Domain: The complete training sets for ECOSAR’s estimation methodology are not available since some of the information is confidential; therefore, the description of a precise estimation domain for this methodology is not possible.
		The substance is an organic chemical with a molecular weight ≤ 1000 g/mol.			Fulfilled
		The substance is a member of the chemical class “Neutral Organics”.			Fulfilled
		In case the log Kow is estimated via KOWWIN v1.68: The substance is within the estimation domain of KOWWIN v1.68.			Fulfilled
3.4	The uncertainty of the prediction (OECD principle 4)	Neutral Organics:	Effect level		n	r^2
		Green algae	96-h EC50		41 + 9	0.6782
			chronic value		34 + 5	0.6971
3.5	The chemical mechanisms according to the model underpinning the predicted result (OECD principle 5)	The octanol/water partition coefficient (Kow) is the major physical-chemical attribute correlating a chemical structure to toxic effect for nonreactive neutral organic chemicals. The most frequently used relationship is the logarithm of the Kow value versus the median toxicity (LC50 and EC50) value. If the log Kow value exceeds a model specific value (acute: 6.4; chronic: 8.0), or if the compound is solid and the LC50 exceeds the water solubility by 10X, no effects at saturation are predicted. Members of the chemical class “Neutral Organics” act via simple nonpolar narcosis generally thought of as a reversible, drug-induced loss of conscience (general anesthesia) which is also referred to as baseline toxicity.

 

References

- US EPA (2012). On-Line ECOSAR User’s Guide.