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Classification & Labelling & PBT assessment

PBT assessment

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PBT assessment: overall result

Reference
Name:
3-[[3-[[(2-cyanoethyl)amino]methyl]-3,5,5-trimethylcyclohexyl]amino]propiononitrile
Type of composition:
legal entity composition of the substance
State / form:
liquid
>= 95 - <= 100 % (w/w)
Reference substance:
3-[[3-[[(2-cyanoethyl)amino]methyl]-3,5,5-trimethylcyclohexyl]amino]propiononitrile
Reference substance:
3-[[3-[[(2-cyanoethyl)amino]methyl]-3,5,5-trimethylcyclohexyl]amino]propiononitrile
This impurity is considered relevant for the classification and labelling of the substance
PBT status:
the substance is not PBT / vPvB
Justification:


Parent compound:


The available evidence on degradation is not sufficient for an assessment based on the Annex XIII criteria for persistence (P and vP). As the substance is concluded to be not readily biodegradable (according to OECD criteria), it should be considered as potentially P/vP from a precautionary point of view until further data become available.


However, the substance is not B/vB based on a measured log Kow of 2.0 (BASF SE 2017, report no. 17L00094). In addition, several QSAR calculations (calculated BCF values range between 3.0 L/kg and 40.2 L/kg, BASF SE 2016, 2017) indicate no potential for bioaccumulation.


The substance is also not T since the lowest available chronic value is >> 0.01 mg/L and the substance holds no relevant classification.


 


PBT / vPvB – Assessment for modelled metabolites of MIPDA (CAS 93940-97-7):


ECHA Guidance on information requirements and chemical safety assessment (v3.0, June 2017), Chapter R.11.4.1 specifies that “Constituents, impurities and additives should normally be considered relevant for the PBT/vPvB assessment when they are present in concentration of ≥ 0.1% (w/w)” […] “Similar arguments apply to relevant transformation/degradation products”.


In order to identify the relevant degradation products of MIPDA as a standard information requirement according to Column 1, Section 9.2.3. of Annex IX to REACH and for purposes of an assessment of potential PBT/vPvB properties, the metabolites were modelled using CATALOGIC 301C v11.15 – July 2018 (OASIS CATALOGIC v5.13.1.156).


Overall, the model calculated 129 metabolites (Table 1) identifying 50 metabolites as relevant degradation products in terms of PBT/vPvB assessment, with an estimated quantity of ≥0.1% (equivalent to quantity setting in OASIS CATALOGIC: ≥ 0.001 [mol/mol parent]).


 


Table 1: QSAR prediction for CAS-#93940-97-7 (MIPDA) using CATALOGIC 301C v11.15 – July 2018 (OASIS CATALOGIC v5.13.1.156;metabolites with a quantity > 0.001 mol/mol parent after 28 d are highlighted by grey background and bold type; metabolite no: according to (Q)SAR model Catalogic v11.15 – July 2018 (OASIS CATALOGIC v5.13.156))






























































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































#



Meta-


bolite


(no)



Smiles



Quantity


(mol/mol


parent)



Log Kow



BOD


prediction


(% after


28 d)



parent



1



CC1(C)CC(NCCC#N)CC(C)(CNCCC#N)C1



1.16E-01



1.86



23



1



23



N#CCC=O



1.31E-02



-1.01



70



2



26



NCCC#N



2.45E-01



-1.13



47



3



3



CC1(C)CC(=O)CC(C)(CNCCC#N)C1



6.91E-04



1.38



24



4



2



CC1(C)CC(N)CC(C)(CNCCC#N)C1



1.46E-01



1.88



16



5



37



CC1(CO)CC(NCCC#N)CC(C)(CNCCC#N)C1



4.52E-07



0.40



30



6



55



CC1(C)CC(NCCC#N)CC(CNCCC#N)(CO)C1



2.26E-07



0.40



30



7



76



CC1(C)CC(NCCC#N)CC(C)(CNCCC(O)=O)C1



3.08E-03



-1.11



23



8



82



CC1(C)CC(NCCC(O)=O)CC(C)(CNCCC#N)C1



3.08E-03



-1.11



25



9



87



CC1(C)CC(NCCC#N)CC(C)(CNCCC(N)=O)C1



2.02E-03



0.84



22



10



88



CC1(C)CC(NCCC(N)=O)CC(C)(CNCCC#N)C1



2.02E-03



0.84



23



11



89



CC1(C)CC(NCCC#N)CC(C)(C(O)NCCC#N)C1



3.89E-04



0.32



23



12



94



CC1(C)CC(NCCC#N)CC(C)(CNC(O)CC#N)C1



2.76E-06



0.32



32



13



100



CC1(C)CC(C)(CNCCC#N)CC(O)(NCCC#N)C1



1.04E-03



1.06



20



14



102



CC1(C)CC(NC(O)CC#N)CC(C)(CNCCC#N)C1



2.76E-06



0.32



26



15



103



CC1(C)CC(NCCC#N)OC(=O)C(C)(CNCCC#N)C1



3.06E-04



1.11



29



16



106



CC1(C)CC(C)(CNCCC#N)CC(NCCC#N)OC1=O



3.06E-04



1.11



28



17



109



CC1(C)CC(NCCC#N)CC(C)(CNCCC#N)C(=O)O1



3.06E-04



-0.64



47



18



115



CC1(C)CC(C)(CNCCC#N)CC(NCCC#N)C(=O)O1



3.89E-04



-0.64



26



19



122



CC1(C)CC(NCCC#N)C(=O)OC(C)(CNCCC#N)C1



3.89E-04



-0.64



26



20



128



CC1(C)CC(NCCC#N)CC(C)(CNCCC#N)OC1=O



3.06E-04



-0.64



35



21



24



N#CCC(O)=O



3.60E-01



-0.76



65



22



4



CC1(C)CC(=O)OCC(C)(CNCCC#N)C1



3.82E-02



0.93



23



23



27



CC1(C)CC(C)(CNCCC#N)CC(=O)OC1



3.82E-02



0.93



20



24



38



CC1(C=O)CC(NCCC#N)CC(C)(CNCCC#N)C1



4.52E-07



0.37



30



25



56



CC1(C)CC(NCCC#N)CC(CNCCC#N)(C=O)C1



2.26E-07



0.37



30



26



77



CCNCC1(C)CC(NCCC#N)CC(C)(C)C1



9.19E-04



2.84



25



27



83



CCNC1CC(C)(C)CC(C)(CNCCC#N)C1



9.19E-04



2.84



25



28



91



CC1(C)CC(=O)CC(C)(C(O)NCCC#N)C1



7.41E-04



-0.16



22



29



90



CC1(C)CC(N)CC(C)(C(O)NCCC#N)C1



4.45E-04



0.34



15



30



95



CC1(C)CC(NCCC#N)CC(C)(CN)C1



3.88E-04



1.88



24



31



101



CC1(C)CC(C)(CNCCC#N)CC(N)(O)C1



1.72E-08



1.08



24



32



104



CC(C)(CC(O)NCCC#N)CC(C)(CNCCC#N)C(O)=O



2.45E-06



-3.93



31



33



107



CC(C)(CC(C)(CC(O)NCCC#N)CNCCC#N)C(O)=O



2.45E-06



-3.93



27



34



110



CC(C)(O)CC(CC(C)(CNCCC#N)C(O)=O)NCCC#N



4.86E-05



-3.93



43



35



117



CC1(C)CC(C)(CNCCC#N)CC(=O)C(=O)O1



8.72E-04



0.91



24



36



116



CC1(C)CC(C)(CNCCC#N)CC(N)C(=O)O1



4.45E-04



-0.62



20



37



124



CC1(C)CC(=O)C(=O)OC(C)(CNCCC#N)C1



8.72E-04



0.91



22



38



123



CC1(C)CC(N)C(=O)OC(C)(CNCCC#N)C1



4.45E-04



-0.62



21



39



129



CC(C)(CC(CC(C)(O)CNCCC#N)NCCC#N)C(O)=O



4.86E-05



-3.93



33



40



25



OC(=O)CC(O)=O



1.56E-02



-1.25



100



41



5



CC(C)(CC(O)=O)CC(C)(CNCCC#N)CO



2.77E-06



-2.36



31



42



28



CC(C)(CC(C)(CC(O)=O)CNCCC#N)CO



2.77E-06



-2.36



20



43



39



CC1(C(O)=O)CC(NCCC#N)CC(C)(CNCCC#N)C1



6.37E-03



-2.58



28



44



57



CC1(C)CC(NCCC#N)CC(CNCCC#N)(C(O)=O)C1



3.18E-03



-2.58



28



45



79



CCNCC1(C)CC(=O)CC(C)(C)C1



6.91E-04



2.35



25



46



78



CCNCC1(C)CC(N)CC(C)(C)C1



1.05E-03



2.86



17



47



85



CC=O



6.91E-04



-0.17



100



48



84



CCN



1.05E-03



-0.15



63



49



92



CC1(C)CC(=O)OCC(C)(C(O)NCCC#N)C1



5.93E-04



-0.61



24



50



93



CC1(C)CC(C)(C(O)NCCC#N)CC(=O)OC1



5.93E-04



-0.61



16



51



97



CC1(C)CC(=O)CC(C)(CN)C1



7.40E-04



1.40



18



52



96



CC1(C)CC(N)CC(C)(CN)C1



4.44E-04



1.90



15



53



105



CC(C)(CC=O)CC(C)(CNCCC#N)C(O)=O



2.45E-08



-2.39



31



54



108



CC(C)(CC(C)(CC=O)CNCCC#N)C(O)=O



2.45E-08



-2.39



20



55



111



CC(C)(O)CC(N)CC(C)(CNCCC#N)C(O)=O



6.01E-04



-3.91



42



56



112



CC(C)(O)CC(=O)CC(C)(CNCCC#N)C(O)=O



6.01E-04



-4.41



49



57



113



CC(C)(O)CC(CC(C)(CN)C(O)=O)NCCC#N



6.01E-04



-3.91



40



58



114



CC(C)(O)CC(CC(C)(C=O)C(O)=O)NCCC#N



6.01E-04



-3.93



48



59



118



CC(C)(O)CC(C)(CC(=O)C(O)=O)CNCCC#N



1.05E-08



-0.98



25



60



125



CC(C)(CC(=O)C(O)=O)CC(C)(O)CNCCC#N



1.05E-08



-0.98



31



61



130



CC(C)(CC(N)CC(C)(O)CNCCC#N)C(O)=O



6.01E-04



-3.91



30



62



131



CC(C)(CC(=O)CC(C)(O)CNCCC#N)C(O)=O



6.01E-04



-4.41



32



63



132



CC(C)(CC(CC(C)(O)CN)NCCC#N)C(O)=O



6.01E-04



-3.91



28



64



133



CC(C)(CC(CC(C)(O)C=O)NCCC#N)C(O)=O



6.01E-04



-3.93



37



65



7



CC(C)(CC(O)=O)CC(C)(CNCCC#N)C(O)=O



8.95E-02



-2.72



29



66



6



CC(C)(CC(O)=O)CC(C)(CNCCC#N)C=O



2.77E-06



-2.39



31



67



30



CC(C)(CC(C)(CC(O)=O)CNCCC#N)C(O)=O



3.93E-02



-2.72



18



68



29



CC(C)(CC(C)(CC(O)=O)CNCCC#N)C=O



2.77E-06



-2.39



20



69



41



CC1(C(O)=O)CC(=O)CC(C)(CNCCC#N)C1



3.16E-12



-3.06



31



70



40



CC1(C(O)=O)CC(N)CC(C)(CNCCC#N)C1



7.29E-03



-2.56



21



71



59



CC1(C)CC(=O)CC(CNCCC#N)(C(O)=O)C1



1.58E-12



-3.06



31



72



58



CC1(C)CC(N)CC(CNCCC#N)(C(O)=O)C1



3.65E-03



-2.56



21



73



80



CCNCC1(C)CC(=O)OCC(C)(C)C1



1.93E-03



1.90



22



74



81



CCNCC1(C)CC(C)(C)CC(=O)OC1



1.93E-03



1.90



25



75



86



CC(O)=O



3.86E-08



0.09



100



76



98



CC1(C)CC(=O)OCC(C)(CN)C1



5.92E-04



0.95



17



77



99



CC1(C)CC(C)(CN)CC(=O)OC1



5.92E-04



0.95



13



78



119



CC(C)(O)CC(C)(CC(O)=O)CNCCC#N



1.48E-04



-2.85



22



79



126



CC(C)(CC(O)=O)CC(C)(O)CNCCC#N



3.38E-04



-2.85



28



80



8



CC(C)(C)CC(C)(CNCCC#N)C(O)=O



2.67E-02



-1.39



30



81



32



CC(C)(CC(C)(CC(O)=O)C=O)C(O)=O



6.60E-04



0.48



5



82



31



CC(C)(CC(C)(CC(O)=O)CN)C(O)=O



4.50E-02



-2.70



6



83



42



CC1(C(O)=O)CC(=O)OCC(C)(CNCCC#N)C1



1.75E-03



-3.51



40



84



51



CC1(CNCCC#N)CC(=O)OCC(C)(C(O)=O)C1



1.75E-03



-3.51



20



85



60



CC1(C)CC(=O)OCC(CNCCC#N)(C(O)=O)C1



8.76E-04



-3.51



25



86



65



CC1(C)CC(CNCCC#N)(C(O)=O)CC(=O)OC1



8.76E-04



-3.51



34



87



120



CC(C)(O)CC(C)(CC(O)=O)CN



4.53E-04



-2.83



12



88



121



CC(C)(O)CC(C)(CC(O)=O)C=O



4.53E-04



0.35



8



89



127



CC(C)(C)CC(C)(O)CNCCC#N



7.16E-04



1.09



29



90



10



CC(C)(C)CC(C)(C=O)C(O)=O



7.16E-04



1.81



30



91



9



CC(C)(C)CC(C)(CN)C(O)=O



3.10E-02



-1.37



22



92



33



CC(C)(CC(C)(CC(O)=O)C(O)=O)C(O)=O



1.87E-01



0.73



0



93



43



CC(CC(O)=O)(CC(C)(CNCCC#N)CO)C(O)=O



1.40E-07



-4.19



44



94



52



CC(CC(O)=O)(CC(C)(CO)C(O)=O)CNCCC#N



1.98E-03



-4.19



19



95



61



CC(C)(CC(O)=O)CC(CNCCC#N)(CO)C(O)=O



2.25E-03



-4.19



35



96



66



CC(C)(CC(CC(O)=O)(CNCCC#N)C(O)=O)CO



7.02E-08



-4.19



37



97



34



CC(CC(O)=O)(CC(C)(CO)C(O)=O)C(O)=O



1.44E-02



-0.73



0



98



44



CC(CC(O)=O)(CC(C)(CNCCC#N)C=O)C(O)=O



1.40E-07



-4.21



44



99



54



CC(CC(O)=O)(CC(C)(CO)C(O)=O)C=O



1.45E-03



-0.98



5



100



53



CC(CC(O)=O)(CC(C)(CO)C(O)=O)CN



2.26E-03



-4.17



8



101



62



CC(C)(C)CC(CNCCC#N)(CO)C(O)=O



6.71E-04



-2.85



36



102



67



CC(C)(CC(CC(O)=O)(CNCCC#N)C(O)=O)C=O



7.02E-08



-4.21



37



103



11



CC(C)(C)CC(C)(C(O)=O)C(O)=O



1.31E-07



1.48



27



104



45



CC(CC(O)=O)(CC(C)(CNCCC#N)C(O)=O)C(O)=O



1.98E-03



-3.96



42



105



63



CC(C)(C)CC(CN)(CO)C(O)=O



1.26E-03



-2.83



32



106



64



CC(C)(C)CC(CO)(C=O)C(O)=O



1.58E-03



0.35



44



107



68



CC(C)(CC(CC(O)=O)(CNCCC#N)C(O)=O)C(O)=O



9.88E-04



-3.96



34



108



12



CC(CC(C)(C)C)C(O)=O



1.71E-02



2.85



20



109



35



CC(CC(O)=O)(CC(CO)(CO)C(O)=O)C(O)=O



5.61E-04



-1.79



0



110



36



CC(CC(CC(O)=O)(CO)C(O)=O)(CO)C(O)=O



5.61E-04



-1.49



0



111



47



CC(CC(O)=O)(CC(C)(C=O)C(O)=O)C(O)=O



1.45E-03



-0.76



54



112



46



CC(CC(O)=O)(CC(C)(CN)C(O)=O)C(O)=O



2.26E-03



-3.94



36



113



70



CC(C)(CC(CC(O)=O)(C=O)C(O)=O)C(O)=O



7.24E-04



-0.76



37



114



69



CC(C)(CC(CC(O)=O)(CN)C(O)=O)C(O)=O



1.13E-03



-3.94



25



115



74



CC(C)(C)CC(CO)(C(O)=O)C(O)=O



1.26E-09



0.01



42



116



13



CC(=CC(C)(C)C)C(O)=O



1.49E-02



2.76



29



117



48



CC(CC(O)=O)(CC(C)(C(O)=O)C(O)=O)C(O)=O



8.35E-12



-0.50



51



118



71



CC(C)(CC(CC(O)=O)(C(O)=O)C(O)=O)C(O)=O



4.17E-12



-0.50



34



119



75



CC(C)(C)CC(CO)C(O)=O



1.26E-03



1.38



40



120



14



CC(C(O)C(C)(C)C)C(O)=O



1.30E-02



1.31



27



121



49



CC(CC(C)(CC(O)=O)C(O)=O)C(O)=O



5.57E-03



0.28



34



122



50



CC(CC(O)=O)CC(C)(C(O)=O)C(O)=O



2.78E-03



0.28



62



123



72



CC(C)(CC(CC(O)=O)C(O)=O)C(O)=O



2.78E-03



0.28



29



124



73



CC(C)CC(CC(O)=O)(C(O)=O)C(O)=O



1.39E-03



0.28



56



125



15



CC(=C(O)C(C)(C)C)C(O)=O



8.61E-07



1.88



41



126



16



CC(C(=O)C(C)(C)C)C(O)=O



1.13E-02



0.80



41



127



17



CC(C)(C)C(O)=O



7.21E-02



1.45



0



128



19



CCC(O)=O



7.48E-07



0.58



100



129



18



CC(C)(CO)C(O)=O



2.76E-03



-0.02



0



 


Persistence (“P/vP”):


In order to assess the biodegradation potential of the relevant degradation products, the (Q)SAR model CATALOGIC 301C v11.15 – July 2018 (OASIS CATALOGIC v5.13.1.156) was applied.    


Concerning the applicability domain (OECD Principle 3) MIPDA is completely in the parametric and the metabolic domain (100%), but only partly in the structural domain (95%; 5% fragments were not in the training set). However, the model was used to predict potential metabolites.


- The model predicts a BOD value of 23% for MIPDA, supporting the result of the experimental data that the substance is not readily biodegradable. 


- 45 of the 50 metabolites identified as relevant degradation products were calculated to be not readily biodegradable (threshold value: <60% BOD). Individual biodegradation of these metabolites was estimated to be in a range of 0% to 56% after 28 days (based on BOD).


- Five of the relevant metabolites were estimated to be readily biodegradable (threshold value: ≥60%), with individually calculated biodegradation values between 65% and 100% after 28 days (based on BOD).


In conclusion, 90% of the predicted metabolites present in concentration of ≥0.1% (equivalent to quantity setting in OASIS CATALOGIC: 0.001 [mol/mol parent]) are estimated to be not readily biodegradable while 10% of the relevant metabolites are predicted to be readily biodegradable.


The degradation products of MIPDA (CAS-# 93940-97-7) which are predicted to be not readily biodegradable should be considered as potentially P/vP from a precautionary point of view, until further data become available.


 


Bioaccumulation (“B/vB”):


Referring to uncharged molecules (as worst-case approach since possible ionization will even reduce the resulting log D-values), the estimation model CATALOGIC 301C v11.15 – July 2018 (OASIS CATALOGIC v5.13.1.156) calculated for the parent compound MIPDA (CAS-# 93940-97-7) a log Kow of 1.86, which is in good agreement with the experimentally determined log Kow of 2.0. Both values indicate a low potential for bioaccumulation.


Without exception, all of the 129 modelled degradation products of MIPDA were estimated to exhibit log Kow values of clearly ≤4.5 (see Table 1), thereby not fulfilling the screening criteria for bioaccumulation (B/vB) as laid down in Section 3.1 of REACH Annex XIII.


Based on the estimation data available for the modelled metabolites, all (relevant) metabolites of MIPDA are concluded to be “not B” and “not vB”.


 


Toxicity (“T”):


As the predicted degradation products are not likely to fulfill both the P/vP and B/vB criteria, no information was collected on their toxicity properties.


 


Overall conclusion:


1.  Sufficient test data are available to assess the PBT/vPvB properties of MIPDA.


2.  Potentially relevant degradation products were modeled using (Q)SARmodel CATALOGIC 301C v11.15 – July 2018 (OASIS CATALOGIC v5.13.1.156):


2a. Based on modeled data relevant degradation products present in concentration of ≥ 0.1% (equivalent to quantity setting in OASIS CATALOGIC: ≥0.001 [mol/mol parent]) do neither fulfill the PBT criteria (not PBT) nor the vPvB criteria (not vPvB).


2b. However, 45 predicted relevant metabolites present in concentration of ≥0.1% (equivalent to quantity setting in OASIS CATALOGIC: ≥0.001 [mol/mol parent]) should be considered as potentially P/vP from a precautionary point of view.