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EC number: 701-407-2 | CAS number: -
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Developmental toxicity / teratogenicity
Administrative data
- Endpoint:
- developmental toxicity
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2016
- 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:
- 1. SOFTWARE
Gnarus systems CAT-SAR system (http://www.gnarus-systems.com/how-it-works/cat-sar-overview/)
2. MODEL (incl. version number)
Cat-SAR Human Developmental Toxicity - Mattison (QMRF 1.1)
February 2, 2016 (QMRF 2.6)
b. Model version: February 2, 2016 (QMRF 2.6)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
PACM
NC1CCC(CC2CCC(N)CC2)CC1
PACM-BADGE-PACM (PACM-BP)
CC(C)(C1=CC=C(OCC(O)CNC2CCC(CC3CCC(N)CC3)CC2)C=C1)C1=CC=C(OCC(O)CNC2CCC(CC3CCC(N)CC3)CC2)C=C1
PACM-BADGE-BADGE-PACM (PACM-BBP)
CC(C)(C1=CC=C(OCC(O)CNC2CCC(CC3CCC(N)CC3)CC2)C=C1)C1=CC=C(OCC(O)COC2=CC=C(C=C2)C(C)(C)C2=CC=C(OCC(O)CNC3CCC(CC4CCC(N)CC4)CC3)C=C2)C=C1
PACM-BADGE-PACM-BADGE-PACM (PACM-BPBP)
CC(C)(C1=CC=C(OCC(O)CNC2CCC(CC3CCC(N)CC3)CC2)C=C1)C1=CC=C(OCC(O)CNC2CCC(CC3CCC(CC3)NCC(O)COC3=CC=C(C=C3)C(C)(C)C3=CC=C(OCC(O)CNC4CCC(CC5CCC(N)CC5)CC4)C=C3)CC2)C=C1
PACM-BADGE-BADGE-PACM-BADGE-BADGE-PACM (PACM-BBPBBP)
CC(C)(C1=CC=C(OCC(O)CNC2CCC(CC3CCC(N)CC3)CC2)C=C1)C1=CC=C(OCC(O)COC2=CC=C(C=C2)C(C)(C)C2=CC=C(OCC(O)CNC3CCC(CC4CCC(CC4)NCC(O)COC4=CC=C(C=C4)C(C)(C)C4=CC=C(OCC(O)COC5=CC=C(C=C5)C(C)(C)C5=CC=C(OCC(O)CNC6CCC(CC7CCC(N)CC7)CC6)C=C5)C=C4)CC3)C=C2)C=C1
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODELS
Human Teratogenicity (i.e., developmental toxicity): This model is derived from a dataset of compounds analyzed for potential human teratogenicity developed by Dr. Donald Mattison. The model contains developmental toxicity calls for 323 chemicals, 130 of which are classified as human teratogens and 193 as non-teratogens.
Ghanooni, M., D.R. Mattison, Y.P. Zhang, O.T. Macina, H.S. Rosenkranz, and G. Klopman (1997) Structural determinants associated with risk of human developmental toxicity. American Journal of Obstetrics and Gynecology, 176: 799-806.
5. APPLICABILITY DOMAIN
Generally--the applicable domain of this model is small organic molecules that would fit the general attributes of compounds contained the Human Developmental Toxicity database
Cat-SAR, unlike some other SAR expert systems, does not use default predictions. Chemicals have to be either predicted as active or inactive on account of fragments contained in their structure. If no identical fragment is found in an unknown chemical that meets rules 1-3 in section 4.4 of this QMRF, no prediction is made. In this fashion, the applicable domain is determined on a one-by-one basis.
6. ADEQUACY OF THE RESULT
Overall, the prediction of “inactive” for compound PACM-BP was based on 34 fragments that individually related back to 599 compounds in the Human Developmental Toxicity Mattison learning set with 84 of the 599 compounds being classified as human developmental toxicants (noting redundancy wherein individual chemicals may relate to more than one fragment and cut-point value to separate active from inactive calls).
Overall, the prediction of “inactive” for compound PACM-BBP was based on 35 fragments that individually related back to 604 compounds in the NCTR ER learning set with 84 of the 604 compounds being classified as human developmental toxicants (noting redundancy wherein individual chemicals may relate to more than one fragment and cut-point value to separate active from inactive calls).
Overall, the prediction of “inactive” for compound PACM-BPBP was based on 37 fragments that individually related back to 633 compounds in the Human Developmental Toxicity Mattison learning set with 88 of the 833 compounds being classified as human developmental toxicants (noting redundancy wherein individual chemicals may relate to more than one fragment and cut-point value to separate active from inactive calls).
Overall, the prediction of “inactive” for compound PACM-BBPBBP was based on 34 fragments that individually related back to 599 compounds in the Human Developmental Toxicity Mattison learning set with 84 of the 599 compounds being classified as human developmental toxicants (noting redundancy wherein individual chemicals may relate to more than one fragment and cut-point value to separate active from inactive calls).
Data source
Reference
- Reference Type:
- other: QSAR Software
- Title:
- Gnarus Systems cat-SAR structure-activity relationship (SAR) program
- Year:
- 2 016
- Bibliographic source:
- Ghanooni, M., D.R. Mattison, Y.P. Zhang, O.T. Macina, H.S. Rosenkranz, and G. Klopman (1997) Structural determinants associated with risk of human developmental toxicity. American Journal of Obstetrics and Gynecology, 176: 799-806.
Materials and methods
Test guideline
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- Ghanooni, M., D.R. Mattison, Y.P. Zhang, O.T. Macina, H.S. Rosenkranz, and G. Klopman (1997) Structural determinants associated with risk of human developmental toxicity. American Journal of Obstetrics and Gynecology, 176: 799-806.
Test material
- Reference substance name:
- 4,4'-methylenebis(cyclohexylamine)
- EC Number:
- 217-168-8
- EC Name:
- 4,4'-methylenebis(cyclohexylamine)
- Cas Number:
- 1761-71-3
- Molecular formula:
- C13H26N2
- IUPAC Name:
- 4,4'-methylenedicyclohexanamine
- Reference substance name:
- 4,4'-Isopropylidenediphenol, oligomeric reaction products with 1-chloro-2,3-epoxypropane, reaction products with 4,4'-methylenebis(cyclohexylamine)
- EC Number:
- 500-103-5
- EC Name:
- 4,4'-Isopropylidenediphenol, oligomeric reaction products with 1-chloro-2,3-epoxypropane, reaction products with 4,4'-methylenebis(cyclohexylamine)
- Cas Number:
- 38294-67-6
- Molecular formula:
- C
- IUPAC Name:
- Reaction products of 4,4'-methylenebis(cyclohexylamine) and 2,2'-[(1-methylethylidene)bis(4,1-phenyleneoxymethylene)]bisoxirane
- Test material form:
- liquid: viscous
Constituent 1
Constituent 2
- Specific details on test material used for the study:
- PACM-BADGE covers a series of polymers with repeating PACM and BADGE monomers as follows with additional abbreviated names:
PACM
PACM-BADGE-PACM (PACM-BP)
PACM-BADGE-BADGE-PACM (PACM-BBP)
PACM-BADGE-PACM-BADGE-PACM (PACM-BPBP)
PACM-BADGE-BADGE-PACM-BADGE-BADGE-PACM (PACM-BBPBBP)
Test animals
- Species:
- other: QSAR prediction
Results and discussion
Results: maternal animals
Effect levels (maternal animals)
- Remarks on result:
- other: QSAR Predicition
Results (fetuses)
Effect levels (fetuses)
- Remarks on result:
- other: QSAR Prediction
Overall developmental toxicity
- Developmental effects observed:
- not specified
- Treatment related:
- not specified
Applicant's summary and conclusion
- Conclusions:
- The Cat-SAR Human Developmental Toxicity - Mattison QSAR Model is derived from a dataset of compounds analyzed for potential human teratogenicity. The model contains developmental toxicity calls for 323 chemicals, 130 of which are classified as human teratogens and 193 as non-teratogens. The assessed PACM-BADGE adduct structures are a series of polymers with repeating PACM and BADGE monomers, as well as PACM.
For PACM, no prediction indicates there were no structural analogs associated with Human Developmental Toxicity
All other structures show no activity based on analysis of structural fragments.
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