Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 223-055-4 | CAS number: 3710-84-7
Basic toxicokinetics
Administrative data
- Endpoint:
- basic toxicokinetics, other
- Remarks:
- in silico
- 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
- Justification for type of information:
- See enclosed files
Data source
Referenceopen allclose all
- Reference Type:
- publication
- Title:
- pkCSM: predicting small-molecule pharmacokinetic properties using graph-based signatures
- Author:
- Pires DEV, Blundell TL and Ascher DB
- Year:
- 2 015
- Bibliographic source:
- Journal of Medicinal Chemistry, 58 (9):4066–4072
- Reference Type:
- other: web site
- Title:
- Unnamed
- Year:
- 2 018
Materials and methods
- Objective of study:
- absorption
- distribution
- excretion
- metabolism
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on IR&CSA, Chapter R.14, Occupational exposure assessment Update to change the scope of the guidance from exposure estimation to exposure assessment
- Version / remarks:
- August 2016
- Principles of method if other than guideline:
- pkCSM uses graph-based signatures to develop predictive models of central ADME properties. pkCSM performs as well or better than current methods.
Test material
- Reference substance name:
- N,N-diethylhydroxylamine
- EC Number:
- 223-055-4
- EC Name:
- N,N-diethylhydroxylamine
- Cas Number:
- 3710-84-7
- Molecular formula:
- C4H11NO
- IUPAC Name:
- N,N-diethylhydroxylamine
- Test material form:
- liquid
1
- Specific details on test material used for the study:
- SMILES:
C(C)N(O)CC
Results and discussion
Main ADME resultsopen allclose all
- Type:
- absorption
- Results:
- Intestinal absorption (human): 92.784%
- Type:
- distribution
- Results:
- VDss (human) (log L/kg): 0.242
- Type:
- distribution
- Results:
- Fraction unbound (human) : 0.382
- Type:
- distribution
- Results:
- BBB permeability (log BB): 0.571
- Type:
- distribution
- Results:
- CNS permeability (log PS): -3.485
- Type:
- excretion
- Results:
- Total Clearance (log ml/min/kg): 1.602
- Type:
- excretion
- Results:
- Renal OCT2 substrate: no
Any other information on results incl. tables
Property |
Model Name |
Predicted Value |
Unit |
Absorption |
Water solubility |
-0.005 |
Numeric (log mol/L) |
Absorption |
Caco2 permeability |
1.469 |
Numeric (log Papp in 10-6cm/s) |
Absorption |
Intestinal absorption (human) |
100 |
Numeric (% Absorbed) |
Absorption |
Skin Permeability |
-2.866 |
Numeric (log Kp) |
Absorption |
P-glycoprotein substrate |
Yes |
Categorical (Yes/No) |
Absorption |
P-glycoprotein I inhibitor |
No |
Categorical (Yes/No) |
Absorption |
P-glycoprotein II inhibitor |
No |
Categorical (Yes/No) |
Distribution |
VDss (human) |
-0.102 |
Numeric (log L/kg) |
Distribution |
Fraction unbound (human) |
0.751 |
Numeric (Fu) |
Distribution |
BBB permeability |
0.053 |
Numeric (log BB) |
Distribution |
CNS permeability |
-2.859 |
Numeric (log PS) |
Metabolism |
CYP2D6 substrate |
No |
Categorical (Yes/No) |
Metabolism |
CYP3A4 substrate |
No |
Categorical (Yes/No) |
Metabolism |
CYP1A2 inhibitior |
No |
Categorical (Yes/No) |
Metabolism |
CYP2C19 inhibitior |
No |
Categorical (Yes/No) |
Metabolism |
CYP2C9 inhibitior |
No |
Categorical (Yes/No) |
Metabolism |
CYP2D6 inhibitior |
No |
Categorical (Yes/No) |
Metabolism |
CYP3A4 inhibitior |
No |
Categorical (Yes/No) |
Excretion |
Total Clearance |
0.522 |
Numeric (log ml/min/kg) |
Excretion |
Renal OCT2 substrate |
No |
Categorical (Yes/No) |
Toxicity |
AMES toxicity |
No |
Categorical (Yes/No) |
Toxicity |
Max. tolerated dose (human) |
1.133 |
Numeric (log mg/kg/day) |
Toxicity |
hERG I inhibitor |
No |
Categorical (Yes/No) |
Toxicity |
hERG II inhibitor |
No |
Categorical (Yes/No) |
Toxicity |
Oral Rat Acute Toxicity (LD50) |
2.384 |
Numeric (mol/kg) |
Toxicity |
Oral Rat Chronic Toxicity (LOAEL) |
1.466 |
Numeric (log mg/kg_bw/day) |
Toxicity |
Hepatotoxicity |
No |
Categorical (Yes/No) |
Toxicity |
Skin Sensitisation |
No |
Categorical (Yes/No) |
Toxicity |
T.Pyriformistoxicity |
-0.937 |
Numeric (log ug/L) |
Toxicity |
Minnow toxicity |
2.611 |
Numeric (log mM) |
Applicant's summary and conclusion
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
