Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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.

Diss Factsheets

Classification & Labelling & PBT assessment

PBT assessment

Currently viewing:

Administrative data

PBT assessment: overall result

PBT status:
the substance is not PBT / vPvB
Justification:

PBT / vPvB - Assessment for the parent compound


Based on the results and evidence set up in the PBT endpoint record, it can be concluded that the substance is considered to be potentially P/vP, from a precautionary point of view.


However, the substance is not B/vB based on a measured log Kow of 0.99 (Hüls Infracor GmbH 1998) for the substance. Considering all of the applied (Q)SAR models, the calculated BCF values range from 1.9 to 14.6 L/kg, indicating a low potential for bioaccumulation.


The substance is neither chronically nor acutely toxic to aquatic organisms.


Both the NOEC value from the Daphnia reproduction study and the NOEC value (growth rate) for freshwater alga are >=0.01 mg/L;


and substance is not classified as carcinogenic (category 1 or 2), mutagenic (category 1 or 2), or toxic for reproduction (category 1, 2 or 3) according to Directive 67/548/EEC or carcinogenic (category 1A or 1B), germ cell mutagenic (category 1A or 1B), or toxic for reproduction (category 1A, 1B or 2) according to Regulation EC No 1272/2008;


and no other evidence of chronic toxicity, as identified by the classifications T, R48 or Xn, R48 according to Directive 67/548/EEC or specific target organ toxicity after repeated exposure (STOT RE category 1 or 2) according to Regulation EC No 1272/2008


 


Overall, the substance is P/vP from a precautionary point of view, but not B/vB and not T, therefore it can be concluded that the substance is not PBT or vPvB.


 


PBT / vPvB – Assessment for modelled metabolites of (3-aminomethyl-3,5,5-trimethylcyclohexylamine (CAS 2855-13-2) (IPDA):


 


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 (3-aminomethyl-3,5,5-trimethylcyclohexylamine (CAS 2855-13-2) 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 301 C v .09.13 - June, 2016 (OASIS CATALOGIC v.5.11.19).


Overall, the CATALOGIC 301 C v .09.13 calculated 112 metabolites (Table) identifying 40 metabolites as relevant degradation products in terms of PBT/vPvB assessment, with an estimated quantity of ≥0.1%.


 


 


 


 


 


Table: QSAR prediction for CAS 2855-13-2 (3-aminomethyl-3,5,5-trimethylcyclohexylamine (IPDA) using CATALOGIC 301 C v .09.13 - June, 2016;


metabolites with a quantity > 0. 1 % parent after 28 d are highlighted by bold type; metabolite no: according to (Q)SAR model Catalogic v09.13)












































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































No



Metabolite


no



Smiles



Level



Transformation no



Transformation name



Quantity (%)



 Log Kow



BOD prediction % 80D (28 d)



1



13



CC1(C)CC(N)CC(C)(C(O )=O}C1



2



66



Aldehyde Oxidation



14,82



-1,06



9



2



Parent



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



0



 



 



12,23



1,90



15



3



66



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



7



66



Aldehyde Oxidation



7,011



1,48



0



4



68



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



7



66



Aldehyde oxidation



10,56



0,73



0



5



57



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



6



346



Decarboxylation



6,41



1,84



1



6



35



CC/C)/CC/C)/CC/0)=0)CN)C/0)=0



4



66



Aldehvde Oxidation



5,713



-2,70



7



7



33



CC/C)/CC/O)=OlCC/C)/CN)C/0)=0



4



66



Aldehvde Oxidation



5,713



-2,70



22



8



46



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



5



346



Decarboxylation



4,54



-1,37



8



9



45



CC{C){C)CC{C){CN)C{O)=O



5



346



Decarboxylation



4,54



-1,37



22



10



107



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



14



319



Decarboxylation



4,097



1,45



0



11



47



CC(C)(CC(O)=O)CC(C)(CO)C(0)=O



5



309



Ester hydrolysis



3,519



0,51



1



12



12



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



2



184



Bayer-Villiger oxidation



2,192



0,95



13



13



11



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



2



184



Bayer-Villiger oxidation



2,192



0,95



17



14



74



CC/Cl/CC/Cl/CO)C/Ol=OlC/O)=O



8



487



Methvl arouo oxidation



2,06



0,01



0



15



25



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



3



66



Aldehyde Oxidation



1,751



-2,54



18



16



38



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



4



184



Bayer-Villiqer oxidation



1,37



1,18



8



17



37



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



4



184



Bayer-Villiqer oxidation



1,37



1,18



5



18



73



CC{CC{C){C)C)C{O)=O



8



216



Decarboxylation



1,082



2,85



20



19



26



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



3



66



Aldehyde Oxidation



0,8757



-2,54



25



20



85



CC(=CC(C)(C)C)C(0)=0



10



315



Beta-oxidation



0,8469



2,76



29



21



90



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



11



310



Beta-oxidation



0,7361



1,31



27



22



102



CC/C/=O)C/C)/C)C)C/O)=O



13



71



Keto-enol tautomerism



0,6399



0,80



41



23



77



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



8



66



Aldehyde oxidation



0,4864



-3,94



36



24



60



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



6



309



Ester hydrolysis



0,4158



-4,17



8



25



76



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



8



487



Methyl group oxidation



0,3756



-0,73



0



26



112



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



16



315



Beta-oxidation



0,3542



-1,00



89



27



70



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



7



346



Decarboxylation



0,3304



-2,83



7



28



105



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



13



319



Decarboxylation



0,2703



2,43



32



29



104



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



13



216



Decarboxylation



0,2699



-0,44



66



30



79



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



8



66



Aldehyde oxidation



0,2432



-3,94



25



31



61



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



6



309



Ester hydrolysis



0,2079



-4,17



31



32



106



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



13



340



Decarboxylation



0,1833



-0,95



28



33



71



CC(C)(C)CC(CN)(CO)C(0)=0



7



346



Decarboxylation



0,1652



-2,83



32



34



50



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



5



184



Bayer-Villiaer oxidation



0,1618



-3,49



11



35



49



CC1/C/Ol=OlCC/=OlOCC/Cl/CNlC1



5



184



Baver-Villiaer oxidation



0,1618



-3,49



28



36



110



CC/C)/CO)C/O)=O



15



487



Methvl arouo oxidation



0,157



-0,02



0



37



101



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



12



216



Decarboxylation



0,135



1,06



72



38



9



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



1



747



Bayer-Villiger oxidation



0,1068



-0,60



17



39



8



CC1 (C )CC( C)( CN)CC( N)C( =0)01



1



747



Bayer-Villiger oxidation



0,1068



-0,60



14



40



44



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



4



357



Oxidative deamination and N-dealkylation



0,0988



-1,21



34



41



41



CC(C)(O)CC(=O)CC{C){C=O)C{0)=0



4



357



Oxidative deamination and N-dealkylation



0,0988



-1,21



68



42



21



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



2



309



Ester hydrolvsis



0,09499



-3,89



23



43



18



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



2



309



Ester hydrolvsis



0,09499



-3,89



39



44



100



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



12



164



Beta-oxidation



0,08658



-0,61



25



45



52



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



5



184



Bayer-Villiaer oxidation



0,08092



-3,49



31



46



51



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



5



184



Bayer-Villiaer oxidation



0,08092



-3,49



29



47



86



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



10



487



Methyl ciroup oxidation



0,07865



-1,04



0



48



91



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



11



216



Decarboxylation



0,07059



0,28



34



49



64



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



6



357



Oxidative deamination and N-dealkylation



0,06711



1,09



25



50



63



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



6



357



Oxidative deamination and N-dealkylation



0,06711



1,09



8



51



109



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



14



164



Beta-oxidation



0,0613



-0,53



70



52



32



CC( C)( CC(=O) CC(C)(0)CN)C( 0)=0



3



356



Oxidative deamination and N-dealkylation



0,05934



-4,39



23



53



29



CC( C)( O)CC( =O)CC(C)( CN)C( 0)=0



3



356



Oxidative deamination and N-dealkylation



0,05934



-4,39



45



54



1



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



1



762



Oxidative deamination and N-dealkylation



0,05626



1,40



28



55



111



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



15



310



Beta-oxidation



0,05328



-1,57



74



56



43



CC(Cl{CC{O)=O)CC{Cl{O)CN



4



123



Decarboxvlation



0,05073



-2,83



20



57



42



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



4



123



Decarboxylation



0,05073



-2,83



12



58



54



CC(C){C)CC(C)(O)CN



5



346



Decarboxylation



0,04031



1,11



18



59



53



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



5



346



Decarboxylation



0,04031



1,11



13



60



10



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



1



747



Bayer-Villiger oxidation



0,0316



-0,60



25



61



7



CC1(C)CC(N)CC(C)(CN)C(=0)01



1



747



Bayer-Villiqer oxidation



0,0316



-0,60



44



62



6



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



1



747



Bayer-Villiqer oxidation



0,0316



1,15



13



63



5



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



1



747



Bayer-Villiqer oxidation



0,0316



1,15



24



64



20



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



2



356



Oxidative deamination and N-dealkylation



0,01975



0,93



24



65



19



CC1(C)CC( C)(CN)CC(=O)C(=0)01



2



356



Oxidative deamination and N-dealkylation



0,01975



0,93



16



66



81



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



9



488



Methvl arouo oxidation



0,01467



-1,49



0



67



80



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



9



488



Methyl ciroup oxidation



0,01467



-1,79



0



68



99



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



12



66



Aldehyde oxidation



0,004702



1,03



37



69



97



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



12



315



Beta-oxidation



0,0004693



0,20



62



70



2



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



1



357



Oxidative deamination and N-dealkylation



0,000395



1,88



12



71



36



CC/C)/CC/C)/CC/O)=O)CN)C=O



4



93



Primarv hvdroxvl arouo oxidation



0,0001756



-2,37



10



72



34



CC/C)/CC/O)=OlCC/C)/CN)C=O



4



93



Primarv hvdroxvl arouo oxidation



0,0001756



-2,37



26



73



23



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



3



309



Ester hydrolvsis



0,0001756



-2,34



10



74



22



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



3



309



Ester hydrolvsis



0,0001756



-2,34



26



75



58



CC/Cl/CC/C)/CC/Ol=O)C/O)=O)C=O



6



93



Primarv hvdroxvl arouo oxidation



0,0001097



0,48



5



76



48



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



5



309



Ester hydrolvsis



0,0001097



0,51



5



77



56



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



6



357



Oxidative deamination and N-dealkylation



0,00007558



1,81



5



78



55



CC(C)(C)CC(C)(C=O)C(0)=0



6



357



Oxidative deamination and N-dealkylation



0,00007558



1,81



30



79



96



CC/=C/O)C/C)/C)C)C/O)=O



12



315



Beta-oxidation



0,00004894



1,88



41



80



14



CC1/C=O)CC/N)CC/C)/CN)C1



2



93



Primarv hvdroxvl arouo oxidation



0,00004668



0,41



21



81



3



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



1



487



Methyl i:iroup oxidation



0,00004668



0,44



21



82



108



CCC/O)=O



14



319



Decarboxylation



0,00004254



0,58



100



83



15



CC1/C)CC/ N)CC/CN)/C=O)C1



2



93



Primarv hvdroxvl arouo oxidation



0,00002334



0,41



28



84



4



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



1



488



Methyl i:iroup oxidation



0,00002334



0,44



28



85



75



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



8



357



Oxidative deamination and N-dealkylation



0,00001591



0,35



5



86



69



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



7



93



Primary hydroxvl arouo oxidation



0,00001296



-4,19



39



87



59



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



6



309



Ester hydrolvsis



0,00001296



-4,17



39



88



67



CC{Cl/CC/Cl/CO)C/O)=O)CO



7



487



Mettwl arouo oxidation



0,00001041



0,78



5



89



82



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



9



357



Oxidative deamination and N-dealkylation



0,000008098



-0,76



54



90



65



CC{C){C)CC{C){C{O)=O)C{O)=O



7



66



Aldehyde oxidation



0,000007558



1,48



27



91



72



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



7



93



Primary hydroxvl ciroup oxidation



0,000006481



-4,19



29



92



62



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



6



309



Ester hydrolysis



0,000006481



-4,17



29



93



103



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



13



216



Decarboxylation



0,000004688



0,98



71



94



84



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



9



357



Oxidative deamination and N-dealkylation



0,000004049



-0,76



37



95



93



CC(C)(C)CC(C=O)C(0)=0



11



93



Primary hydroxvl ciroup oxidation



0,00000275



1,36



40



96



88



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



10



216



Decarboxylation



0,00000275



1,38



40



97



78



CC(C)(C)CC(CO)(C=O)C(0)=0



8



357



Oxidative deamination and N-dealkylation



0,00000275



0,35



44



98



94



CC(C)(CC(CC(O)=O)C/O)=O)C(0)=0



11



216



Decarboxylation



0,000002699



0,28



29



99



92



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



11



216



Decarboxylation



0,000002699



0,28



62



100



28



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



3



37



Oxidative deamination and N-dealkylation



0,000002531



-2,37



10



101



27



CC(C)(CC=O)CC( C)(CN)C(0)=0



3



37



Oxidative deamination and N-dealkylation



0,000002531



-2,37



26



102



17



CC/C)/CC/C)/CC/N)O) CN)C/ 0)=0



2



309



Ester hvdrolvsis



0,000002531



-3,89



10



103



16



CC/C)/CC/N)O)CC/C)/CN)C/O)=O



2



309



Ester hvdrolvsis



0,000002531



-3,89



26



104



31



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



3



309



Ester hydrolysis



0,000001581



-0,96



24



105



30



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



3



309



Ester hydrolysis



0,000001581



-0,96



16



106



83



CC(C)(C)CC(CO)(C(O)=O)C(0)=0



9



66



Aldehyde oxidation



0,000000275



0,01



42



107



98



CC(0)(CC(0)=O)CC(C)(C(0)=O)C(O)=O



12



164



Beta-oxidation



2,699E-07



-1,22



60



108



95



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



11



216



Decarboxylation



0,000000135



0,28



56



109



24



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



3



356



Oxidative deamination and N-dealkylation



2,5E-09



1,63



10



110



87



CC/CC/O)=O)/CC/C\/C/O\=O)C/O)=O)C/O)=O



10



66



Aldehvde Oxidation



8E-10



-0,50



51



111



89



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



10



66



Aldehyde oxidation



4E-10



-0,50



34



112



39



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



4



356



Oxidative deamination and N-dealkylation



3E-10



-3,04



22



113



40



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



4



356



Oxidative deamination and N-dealkylation



1E-10



-3,04



33



 


 


Persistence (“P/vP”):


In order to assess the biodegradation potential of the relevant degradation products, the (Q)SAR models CATALOGIC 301 C v .09.13 was applied.    


- CATALOGIC 301 C v .09.13 (OASIS Catalogic v5.11.19) predicted for the substance 112 metabolites, identifying 40 metabolites as relevant degradation products in terms of PBT/vPvB assessment, with an estimated quantity of ≥ 0.1% (for details see ‘Attached background material’ of the respective Endpoint Study Record). 4 of the relevant metabolites were calculated to be readily biodegradable (≥ 60% after 28 days, based on BOD). The other 36 relevant metabolites were estimated to be not readily biodegradable.


In conclusion, the majority of the predicted metabolites present in a concentration of ≥ 0.1% are estimated to be not readily biodegradable and should be considered as potentially P/vP from a precautionary point of view.


 


Bioaccumulation (“B/vB”):


None of the relevant modelled degradation products of the substance were estimated to exhibit log Kow values of ≥ 4.5 (see Table 1), thus they do not fulfil 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 the substance are concluded to be “not B” and “not vB”.


 


Toxicity (“T”):


As the predicted degradation products are not likely to fulfil 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 the substance.

  2. Potentially relevant degradation products were modelled using (Q)SAR model CATALOGIC 301 C v .09.13 (OASIS Catalogic v5.11.19):


2a. Based on modelled data relevant degradation products present in concentration of ≥ 0.1% (parent) do neither fulfil the PBT criteria (not PBT) nor the vPvB criteria (not vPvB).


2b. However, 36 predicted relevant metabolites present in concentration of ≥0.1% should be considered as potentially P/vP from a precautionary point of view.


 


In conclusion, the substance and its relevant metabolites are not PBT/vPvB.