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EC number: 297-701-9 | CAS number: 93686-48-7
- 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
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
VEGA v1.1.4
2. MODEL (incl. version number)
BCF model (CAESAR) v2.1.14
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
n° / Name, CAS and EC number if available/ Formula/ SMILES
1/ tritetradecyl phosphite/ C42H87O3P/ O(P(OCCCCCCCCCCCCCC)OCCCCCCCCCCCCCC)CCCCCCCCCCCCCC
2/ ditetradecyl dodecyl phosphite/ C40H83O3P/ O(P(OCCCCCCCCCCCC)OCCCCCCCCCCCCCC)CCCCCCCCCCCCCC
3/ didodecyl tretradecyl phosphite/ C38H79O3P/ O(P(OCCCCCCCCCCCC)OCCCCCCCCCCCC)CCCCCCCCCCCCCC
4/ tridodecyl phosphite/ C38H79O3P/ O(P(OCCCCCCCCCCCC)OCCCCCCCCCCCC)CCCCCCCCCCCC
5/ ditetradecyl ethyl phosphite/ C30H63O3P/ O(P(OCCCCCCCCCCCCCC)OCCCCCCCCCCCCCC)CC
6/ tetradecyl dodecyl ethyl phosphite/ C28H59O3P/ O(P(OCCCCCCCCCCCC)OCCCCCCCCCCCCCC)CC
7/ didodecyl ethyl phosphite/ C26H55O3P/ O(P(OCCCCCCCCCCCC)OCCCCCCCCCCCC)CC
8/ ditetradecyl hydrogen phosphite/ C28H59O3P/ O(P(OCCCCCCCCCCCCCC)OCCCCCCCCCCCCCC)
9/ ditetradecyl ethyl phosphate/ C30H63O4P/ C(CCCCCCCCCCCCC)OP(=O)(OCCCCCCCCCCCCCC)OCC
10/ tetradecyl dodecyl hydrogen phosphite/ C26H55O3P/ O(P(OCCCCCCCCCCCCCC)OCCCCCCCCCCCC)
11/ tetradecyl dodecyl ethyl phosphate/ C28H59O4P/ C(CCCCCCCCCCC)OP(=O)(OCCCCCCCCCCCCCC)OCC
12/ tetradecyl diethyl phosphite/ C18H39O3P/ O(P(OCCCCCCCCCCCCCC)OCC)CC
13/ didodecyl ethyl phosphate / C26H55O4P/ C(CCCCCCCCCCC)OP(=O)(OCCCCCCCCCCCC)OCC
14/ dodecyl diethyl phosphite/ C16H35O3P/ O(P(OCCCCCCCCCCCC)OCC)CC
15/ tetradecan-1-ol CAS 112-72-1/ EC 204-000-3/ C14H30O/ C(O)CCCCCCCCCCCCC
16/ dodecan-1-ol CAS 112-53-8/ EC 203-982-0/ C12H26O/ C(O)CCCCCCCCCCC
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF
5. APPLICABILITY DOMAIN
See attached QMRF
6. ADEQUACY OF THE RESULT
See endpoint sumary - Guideline:
- other: REACH guidance on QSARs R.6 (2008)
- Principles of method if other than guideline:
- - Zhao, C., Boriani, E., Chana, A., Roncaglioni,A., Benfenati, E. A new hybrid system of QSAR models for predicting bioconcentration factors (BCF). Chemosphere (2008), 73, 1701-1707.
- Lombardo A, Roncaglioni A, Boriani E, Milan C, Benfenati E. Assessment and validation of the CAESAR predictive model for bioconcentration factor (BCF) in fish. Chemistry Central Journal (2010), 4 (Suppl 1). - Specific details on test material used for the study:
- See SMILES codes in the attached QMRF
- Type:
- BCF
- Value:
- >= 1.3 - <= 724.4 L/kg
- Remarks on result:
- other:
- Remarks:
- QSARs estimation using using the BCF model (CAESAR) v2.1.14 module of VEGA v1.1.4.
- Conclusions:
- QSARs estimation suggest BCF values between 1.3 and 724.4 using the BCF model (CAESAR) v2.1.14 module of VEGA v1.1.4.
- Executive summary:
Phosphorous acid, tri-C12-14-alkyl esters is a complex substancemade of different phosphorous acid alkyl esters.The test item is characterised by surfactant properties. Furthermore the substance has a very low water solubility, hydrolyses rapidly and has a high log Kow. Therefore,OECD 305 test does not seem appropriate considering all these substance properties.
Bioaccumulation potential has been investigated using the QSAR predictive BCF model (CAESAR) v2.1.14 module of VEGA v1.1.4. The estimated BCF values ranged from 1.3 to 724.4 for each component and impurity of the substance.
These estimated BCF should be considered with caution due to the model limits.
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
EPI Suite v4.11
2. MODEL (incl. version number)
BCFBAF v3.01
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
n° / Name, CAS and EC number if available / Formula / SMILES
1/ tritetradecyl phosphite / C42H87O3P / O(P(OCCCCCCCCCCCCCC)OCCCCCCCCCCCCCC)CCCCCCCCCCCCCC
2 / ditetradecyl dodecyl phosphite / C40H83O3P / O(P(OCCCCCCCCCCCC)OCCCCCCCCCCCCCC)CCCCCCCCCCCCCC
3/ didodecyl tretradecyl phosphite / C38H79O3P / O(P(OCCCCCCCCCCCC)OCCCCCCCCCCCC)CCCCCCCCCCCCCC
4/ tridodecyl phosphite / C38H79O3P / O(P(OCCCCCCCCCCCC)OCCCCCCCCCCCC)CCCCCCCCCCCC
5/ ditetradecyl ethyl phosphite / C30H63O3P / O(P(OCCCCCCCCCCCCCC)OCCCCCCCCCCCCCC)CC
6/ tetradecyl dodecyl ethyl phosphite / C28H59O3P / O(P(OCCCCCCCCCCCC)OCCCCCCCCCCCCCC)CC
7/ didodecyl ethyl phosphite / C26H55O3P / O(P(OCCCCCCCCCCCC)OCCCCCCCCCCCC)CC
8/ ditetradecyl hydrogen phosphite / C28H59O3P / O(P(OCCCCCCCCCCCCCC)OCCCCCCCCCCCCCC)
9/ ditetradecyl ethyl phosphate / C30H63O4P / C(CCCCCCCCCCCCC)OP(=O)(OCCCCCCCCCCCCCC)OCC
10/ tetradecyl dodecyl hydrogen phosphite / C26H55O3P / O(P(OCCCCCCCCCCCCCC)OCCCCCCCCCCCC)
11/ tetradecyl dodecyl ethyl phosphate / C28H59O4P / C(CCCCCCCCCCC)OP(=O)(OCCCCCCCCCCCCCC)OCC
12/ tetradecyl diethyl phosphite / C18H39O3P / O(P(OCCCCCCCCCCCCCC)OCC)CC
13/ didodecyl ethyl phosphate / C26H55O4P / C(CCCCCCCCCCC)OP(=O)(OCCCCCCCCCCCC)OCC
14/ dodecyl diethyl phosphite / C16H35O3P / O(P(OCCCCCCCCCCCC)OCC)CC
15/ tetradecan-1-ol CAS 112-72-1/ EC 204-000-3 / C14H30O / C(O)CCCCCCCCCCCCC
16/ dodecan-1-ol CAS 112-53-8/ EC 203-982-0 / C12H26O / C(O)CCCCCCCCCCC
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See QMRF
5. APPLICABILITY DOMAIN
See QMRF
6. ADEQUACY OF THE RESULT
See endpoint sumary - Guideline:
- other: REACH guidance on QSARs R.6 (2008)
- Deviations:
- not applicable
- Principles of method if other than guideline:
- - Meylan, W.M., Howard, P.H, Aronson, D., Printup, H. and S. Gouchie. 1997. "Improved Method for Estimating Bioconcentration Factor (BCF) from Octanol-Water Partition Coefficient", SRC TR-97-006 (2nd Update), July 22, 1997; prepared for: Robert S. Boethling, EPA-OPPT, Washington, DC; Contract No. 68-D5-0012; prepared by: ; Syracuse Research Corp., Environmental Science Center, 6225 Running Ridge Road, North Syracuse, NY 13212.
- Meylan,WM, Howard,PH, Boethling,RS et al. 1999. Improved Method for Estimating Bioconcentration / Bioaccumulation Factor from Octanol/Water Partition Coefficient. Environ. Toxicol. Chem. 18(4): 664-672 (1999). - Specific details on test material used for the study:
- See SMILES codes in the attached QMRF
- Type:
- BCF
- Value:
- >= 3.16 - <= 470 L/kg
- Remarks on result:
- other:
- Remarks:
- QSARs estimation using the BCFBAF v3.01 module of EPISuite v4.11.
- Conclusions:
- QSARs estimation suggest BCF values between 3.16 and 470 using the BCFBAF v3.01 module of EPISuite v4.11.
- Executive summary:
Phosphorous acid, tri-C12-14-alkyl esters is a complex substance made of different phosphorous acid alkyl esters.The test item is characterised by surfactant properties. Furthermore the substance has a very low water solubility, hydrolyses rapidly and has a high log Kow. Therefore, OECD 305 test does not seem appropriate considering all these substance properties.
Bioaccumulation potential has been investigated using the QSAR predictive model BCFBAF v3.01 (module of EPISuite v4.11). The estimated BCF values ranged from 3.16 to 470 for each component and impurity of the substance.
These estimated BCF should be considered with caution due to the model limits.
Referenceopen allclose all
Predicted value (model result):
N° |
Name |
Formula |
BCF (L/Kg wet-wt) |
1 |
tritetradecyl phosphite |
C42H87O3P |
1.3 |
2 |
ditetradecyl dodecyl phosphite |
C40H83O3P |
1.7 |
3 |
didodecyl tretradecyl phosphite |
C38H79O3P |
2.3 |
4 |
tridodecyl phosphite |
C38H79O3P |
3.6 |
5 |
ditetradecyl ethyl phosphite |
C30H63O3P |
5.2 |
6 |
tetradecyl dodecyl ethyl phosphite |
C28H59O3P |
6.2 |
7 |
didodecyl ethyl phosphite |
C26H55O3P |
6.9 |
8 |
ditetradecyl hydrogen phosphite |
C28H59O3P |
6.8 |
9 |
ditetradecyl ethyl phosphate |
C30H63O4P |
5.4 |
10 |
tetradecyl dodecyl hydrogen phosphite |
C26H55O3P |
8.1 |
11 |
tetradecyl dodecyl ethyl phosphate |
C28H59O4P |
6.2 |
12 |
tetradecyl diethyl phosphite |
C18H39O3P |
36.3 |
13 |
didodecyl ethyl phosphate |
C26H55O4P |
6.5 |
14 |
dodecyl diethyl phosphite |
C16H35O3P |
114.8 |
15 |
tetradecan-1-ol |
C14H30O |
724.4 |
16 |
dodecan-1-ol |
C12H26O |
631.0 |
Predicted value (model result):
n° |
Name |
Formula |
Molecular weight (g/mol) |
log Kow |
BCF (L/Kg wet-wt) |
1 |
tritetradecyl phosphite |
C42H87O3P |
671.13 |
18.42 |
3.16 |
2 |
ditetradecyl dodecyl phosphite |
C40H83O3P |
643.08 |
17.44 |
3.16 |
3 |
didodecyl tretradecyl phosphite |
C38H79O3P |
615.03 |
16.46 |
3.16 |
4 |
tridodecyl phosphite |
C38H79O3P |
586.97 |
15.48 |
3.16 |
5 |
ditetradecyl ethyl phosphite |
C30H63O3P |
502.81 |
12.53 |
25.9 |
6 |
tetradecyl dodecyl ethyl phosphite |
C28H59O3P |
474.75 |
11.55 |
19.9 |
7 |
didodecyl ethyl phosphite |
C26H55O3P |
446.7 |
10.57 |
60.3 |
8 |
ditetradecyl hydrogen phosphite |
C28H59O3P |
474.75 |
12.67 |
22.2 |
9 |
ditetradecyl ethyl phosphate |
C30H63O4P |
518.81 |
12.66 |
3.36 |
10 |
tetradecyl dodecyl hydrogen phosphite |
C26H55O3P |
446.7 |
11.69 |
17.1 |
11 |
tetradecyl dodecyl ethyl phosphate |
C28H59O4P |
490.75 |
11.68 |
3.16 |
12 |
tetradecyl diethyl phosphite |
C18H39O3P |
334.48 |
6.64 |
470 |
13 |
didodecyl ethyl phosphate |
C26H55O4P |
462.7 |
10.69 |
7.81 |
14 |
dodecyl diethyl phosphite |
C16H35O3P |
306.43 |
5.66 |
106 |
15 |
tetradecan-1-ol |
C14H30O |
214.39 |
6.03* |
187 |
16 |
dodecan-1-ol |
C12H26O |
186.34 |
5.13* |
47.6 |
* experimental data |
Description of key information
QSAR predictions for BCFs have been performed with 2 different models : BCFBAF V3.01(EPIsuite v4.11) and BCF model (CAESAR) v2.1.14 (VEGA v1.1.4) on all the constituents and impurities of the registered substance.
n° |
Name |
Formula |
Notation SMILES : |
BCF (L/Kg wet-wt) |
|
BCFBAF V3.01 (EPIsuite v4.11) |
BCF model (CAESAR) v2.1.14 (VEGA v1.1.4) |
||||
1 |
tritetradecyl phosphite |
C42H87O3P |
O(P(OCCCCCCCCCCCCCC)OCCCCCCCCCCCCCC)CCCCCCCCCCCCCC |
3.16 |
1.3 |
2 |
ditetradecyl dodecyl phosphite |
C40H83O3P |
O(P(OCCCCCCCCCCCC)OCCCCCCCCCCCCCC)CCCCCCCCCCCCCC |
3.16 |
1.7 |
3 |
didodecyl tretradecyl phosphite |
C38H79O3P |
O(P(OCCCCCCCCCCCC)OCCCCCCCCCCCC)CCCCCCCCCCCCCC |
3.16 |
2.3 |
4 |
tridodecyl phosphite |
C38H79O3P |
O(P(OCCCCCCCCCCCC)OCCCCCCCCCCCC)CCCCCCCCCCCC |
3.16 |
3.6 |
5 |
ditetradecyl ethyl phosphite |
C30H63O3P |
O(P(OCCCCCCCCCCCCCC)OCCCCCCCCCCCCCC)CC |
25.9 |
5.2 |
6 |
tetradecyl dodecyl ethyl phosphite |
C28H59O3P |
O(P(OCCCCCCCCCCCC)OCCCCCCCCCCCCCC)CC |
19.9 |
6.2 |
7 |
didodecyl ethyl phosphite |
C26H55O3P |
O(P(OCCCCCCCCCCCC)OCCCCCCCCCCCC)CC |
60.3 |
6.9 |
8 |
ditetradecyl hydrogen phosphite |
C28H59O3P |
O(P(OCCCCCCCCCCCCCC)OCCCCCCCCCCCCCC) |
22.2 |
6.8 |
9 |
ditetradecyl ethyl phosphate |
C30H63O4P |
C(CCCCCCCCCCCCC)OP(=O)(OCCCCCCCCCCCCCC)OCC |
3.36 |
5.4 |
10 |
tetradecyl dodecyl hydrogen phosphite |
C26H55O3P |
O(P(OCCCCCCCCCCCCCC)OCCCCCCCCCCCC) |
17.1 |
8.1 |
11 |
tetradecyl dodecyl ethyl phosphate |
C28H59O4P |
C(CCCCCCCCCCC)OP(=O)(OCCCCCCCCCCCCCC)OCC |
3.16 |
6.2 |
12 |
tetradecyl diethyl phosphite |
C18H39O3P |
O(P(OCCCCCCCCCCCCCC)OCC)CC |
470 |
36.3 |
13 |
didodecyl ethyl phosphate |
C26H55O4P |
C(CCCCCCCCCCC)OP(=O)(OCCCCCCCCCCCC)OCC |
7.81 |
6.5 |
14 |
dodecyl diethyl phosphite |
C16H35O3P |
O(P(OCCCCCCCCCCCC)OCC)CC |
106 |
114.8 |
15 |
tetradecan-1-ol |
C14H30O |
C(O)CCCCCCCCCCCCC |
187 |
724.4 |
16 |
dodecan-1-ol |
C12H26O |
C(O)CCCCCCCCCCC |
47.6 |
631.0 |
With the exception of two values (for component 15 and 16), the calculated BCFs are far below the CLP threshold value of 500. Indeed, only the BCFs of the 2 alcohols calculated with the VEGA model are above 500 that indicates a concern for bioaccumulation. However, according to the registration dossier on these substances, the models overestimate BCFs for this type of constituent. Existing bibliographic data show rapid biotransformation and metabolism of this type of substances.
With calculated BCFs far below 2000, none of the constituents of the registered substance meets the B criteria (and vB) in the PBT (vPvB) assessment. The results of QSARs show that the different constituents of the substance have a low potential for bioaccumulation.However, these estimated results are slightly out of the domain of the training data set of the models BCFBAF V3.01 and out of the domain of applicability for BCF model (CAESAR) v2.1.14. Results should therefore be considered with caution.
Key value for chemical safety assessment
Additional information
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.