1-[bis[3-(dimethylamino)propyl]amino]propan-2-ol

Long-term toxicity to aquatic invertebrates

Administrative data

Endpoint:

long-term toxicity to aquatic invertebrates

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

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

Remarks:

QSAR prediction using the most recent version of ECOSAR (2011) - can be used as key information in a weight-of-evidence approach.

Justification for type of information:

1. SOFTWARE
On-Line EPI Suite™ User's Guide (v4.00 - v4.11).

2. MODEL (incl. version number)
ECOSAR v.1.11.

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CC(CN(CCCN(C)C)CCCN(C)C)O

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- The ECOSAR model and underlying methodology has been presented in a document developed over a period of more than 25 years by EPA/OPPT, EPA contractors, and/or others in the scientific and technical community to screen chemicals in the absence of data: Methodology document for the Ecological Structure-Activity Relationship Model (ECOSAR) Class Program estimating toxicity of industrial chemicals to aquatic organisms using the Ecosar (ecological structure actiivity relationship) class program. MS-Windows Version 1.11. May 2012.

5. APPLICABILITY DOMAIN
See Methodology document for the Ecological Structure-Activity Relationship Model (ECOSAR) Class Program and Interpretation QSAR Class Reference Documents available in the On-Line ECOSAR Help section of ECOSAR.

6. ADEQUACY OF THE RESULT
see QPRF

Data source

Reference

Reference Type:

other: QSAR

Title:

The ECOSAR (ECOlogical Structure Activity Relationships) class program for microsoft windows v1.11; within Estimation Programs Interface for Microsoft Windows, EPI Suite version 4.11

Author:

US EPA

Year:

2011

Bibliographic source:

Software package: ECOSAR v1.11, U.S. Environmental Protection Agency, Office of Chemical Safety and Pollution Prevention, 1200 Pennsylvania Ave., N.W. Washington, DC 20460-0001, USA.

Report date:

2017

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: ECOSAR v.1.11

Version / remarks:

Guidance on information requirements and chemical safety assessment
Chapter R.6: QSARs and grouping of chemicals

Principles of method if other than guideline:

QSAR predictions were conducted using ECOSAR v.1.11 (2011) using the QSARs for aliphatic amines and neutral organics

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

1-[bis[3-(dimethylamino)propyl]amino]propan-2-ol

EC Number:

266-587-2

EC Name:

1-[bis[3-(dimethylamino)propyl]amino]propan-2-ol

Cas Number:

67151-63-7

Molecular formula:

C13H31N3O

IUPAC Name:

1-{bis[3-(dimethylamino)propyl]amino}propan-2-ol

Test material form:

liquid

Test organisms

Test organisms (species):

other: Daphnid

Details on test organisms:

Daphnid (not specified)

Results and discussion

Effect concentrations

Duration:

21 d

Dose descriptor:

other: ChV

Effect conc.:

7.2 mg/L

Conc. based on:

test mat.

Basis for effect:

not specified

Remarks on result:

other: Predicted value

Applicant's summary and conclusion

Validity criteria fulfilled:

not applicable

Conclusions:

QSAR predictions were conducted using the latest version of US EPA's ECOSAR (v.1.11, 2011) using input values of -0.14 for log Kow and 3.37E+005 mg/L for water solubility in the QSAR for aliphatic amines. The model predicted a chronic value for daphnid of 7.2 mg/L. Because the substance falls within the applicability domain of the models these predicted values can be considered reliable.