Cetyltrimethylammonium bromide - REACH-SERV

1 1 Cetyltrimethylammonium bromideCetyltrimethylammonium bromide is a cationic surfactant. It is widely used as topicantiseptics, and may be found in many household products such as shampoos, hairconditioning product and cosmetics. According to the Directive 67/548/EEC, thischemical is not classified. Nevertheless in one of the available MSDS related to CTB(%99), dangerous to the environment classification with the risk phrase (R50) andhazard symbol N was found. Its PBT status is unknown. (R50) substances are notnecessarily PBT but under the new EU chemical legislation REACH; they will bromideusing the algorithm described in the toolbox isexplained below step by 1: Substance identificationIdentifiers on Cetyltrimethylammonium bromide have been obtained from the mostrecent reliable sources (chemfinder)which is listed smiles notation forCetyltrimethylammonium bromide was obtained fromchemspidersource.

2 Theseidentifiers are shown in Table1 ofCetyltrimethylammoniumbromideEINECS or ELINCS number200-311-3 CAS name and CAS number57-09-0 Name(s) in the IUPAC nomenclature or otherinternational chemical name(s)Hexadecyltrimethylammonium bromideOther names (usual name, trade name,abbreviation)Centimide; Cetab; Cetrimide; Cetrimoniumbromide; Cetyltrimethylammonium bromide ;Hexadecyltrimethylammonium bromide ; CTAB;CTABr; Hexadecanaminium, N,N,N-trimethyl-, bromide ; HTAB; N-HexadecyltrimethylammoniumBromide; N,N,N-trimethyl-1-Hexadecanaminiumbromid e;Information related to molecular andstructural formula of CyclododecaneMolecular FormulaC19H42 BrN2 Structural formulaSmiles Notation[Br-].C(CCCC[N+](C)(C)C)CCCCCCCC CCCT able1: Cetyltrimethylammonium bromide identification 2: Data needed for the assessmentThese are divided into the followings: Physical-chemical properties (water solubility, Partition coefficient n-octanol/water, Soil Adsorption Coefficient (Koc/Kd), and Henry's LawConstant) Degradation, (biodegradation, half lives) Accumulation (BCF) Environmental Partitioning (MacKay) Ecotoxicity data of the substance (LC50, NOEC)Step 3: Collecting the available information and identifying the data gap1-Informationonthephysical-chemicalpr opertiesforCetyltrimethylammonium bromideThe following table provides a summary of and physical properties required for the assessment as explained inthe available chemical and physical properties of Cetyltrimethylammoniumbromide along with the source for these data.

3 Upon conducting the search, noIUCLID data sheet was found for this data gap which is highlighted as red in the PropertyValueSourceWater water (20 C)Chemfinder, chemspiderand MSDSP artition coefficient n-octanol/waterLogKow= Kow = (estimated)Literature: Garc a et al(1994)ToxnetSoil AdsorptionCoefficient (Koc/Kd)No measured log Koc value isavailable for 's Law ConstantNo experimentally determinedHenry s law constant informationis availableTable2:Physical chemical data available for Cetyltrimethylammonium Accumulation data of Cetyltrimethylammonium bromideAccording to MITI result (Biodegradation and Bioaccumulation Database on ExistingChemicals, Japan (MITI), see step 3 for link), bioaccumulation of CTB was studiedwith common carp (Cyprinus carpio).The mean BCF measured from this study wasapproximately 600. Although is not clear if the study was conducted according to EU-approved methods but this value is considered to give sufficient evidence thatCetyltrimethylammonium bromide is not highly bioaccumulative3- Degradation data of Cetyltrimethylammonium bromideThe following table provides a summary of properties required for the assessment as explained in available degradation data of Cetyltrimethylammonium bromide alongwith the source for these data.

4 As explained in the algorithm, in this step youhave to make sure that the data studies were conducted according to EU-approved methods ( those specified in Annexes V and VIII of Directive67/548/EEC, or REACH Annex X methods) and in compliance with theprinciples of data gap which is highlighted as red in the PropertyValueSourceBiodegradationOn the basis of the available data,Cetyltrimethylammoniumbromide is considered to bereadily biodegradable underaerobic conditions.(study conducted according toOECD TG 301C guideline)MITIL iterature; Garc a et al(1994) and Guo Ying(2006 Half lives-t1/21-Hydrolysis as afunction of pHNo experimental aquaticdegradation data are available forCetyltrimethylammoniumbromide2-Photol ysis(Atmospheric OH RateConstant)No experimental data areavailable for CTB, only estimatedoneRate Cons = at 20 C0 ToxnetTable3:Degradation data available for Cetyltrimethylammonium Environmental Partitioning (MacKay)Not found.)

5 It will be calculated using EPIWIN programe, see Aquatic toxicity information of Cetyltrimethylammonium bromideThe results of toxicity tests carried out with Cetyltrimethylammonium bromide (%99)on fish (acute), aquatic invertebrates (acute), have been collated from MSDS andliterature (M. T. Gracia et al (1994) and Ying (2006)). The data are summarisedbelow in Table 4. In the MSDS, only the values of the LC50 and EC50 are reportednor the tests neither the methods. Therefore, these data will not be reliable due to thelack of information with regard to its method et al (1994) foundLC50(24h) of mg/lforDaphniain a test described in the Frenach norm test NF-T90-30. However, test conditions for the whole set of substances tested were notprovided and therefore the result is considered as not PropertyValueSourceFishAcute toxicity to fish (96hrs LC50)mg/lLC50(96h) > mg/lData are not reliableMSDSLong term toxicity to fish (28daysNOEC) mg/lNo data availableDaphniaAcute toxicity to Daphnia (48hrsEC50) mg/lEC50= are not reliable(24hrs, LC50) = et term toxicity to Daphnia(21days NOEC) mg/lNo data availableAlgaeAcute toxicity to algae (72hrsEC50) mg/lNo data availableTable4:Aquatic toxicity data available for Cetyltrimethylammonium 4: Filling the data gap by using QSARIn this step the above endpoints (both the available and not) will be predicted usingQSARs tools and software (EPIWIN, Danish(Q)SAR data base and PBT profiler).

6 The reason for doing this is to compare the QSAR results with the experimental oneto identify the accuracy of the Results obtained by using EPIWINT able 5 provides the predicted values for the above endpoints using EPIWIN softwarealong with the name of the program used. The output obtained by EPIWIN for eachend point is given. Also included are explanations which could be obtained byclicking on a link to PropertyEPI QSARP rogrammePredicted ValueWater solubilityWSKOW(result output) mg/l at 25 CPartition coefficient n-octanol/waterKOWWINLog Kow= Factor (BCF)BCFWINLogBCF = (BCF = )Soil Adsorption Coefficient(Koc/Kd)(PCKOCWIN)Koc= *105 Henry's Law *10-10atm-m3/moleHalf lives-t1/21-Hydrolysis as a function of PhHYDROWINCan not be estimated2-Photolysis (Atmospheric OHRate Constant)AOPWINA tmospheric OxidationRate Constant = E-12cm3/molecule-secHalf-Life = ( Atmosph. Oxidation, Ozone)AOPWINNo Ozone Reaction (Biodegrades fast) (Does not biodegrade fast)BIOWIN3 (Ultimatebiodegradation) (weeks-months)BIOWIN4 (PrimaryBiodegradation) (days-weeks) (Not readily Degradable) (Not readily Degradable) (Does not biodegrade fast)Ready Biodegradability Prediction:BIOWINNOE nvironmental Partitioning(MacKay)EPI (Results output)Level III Fugacity Model:Mass AmountHalf-LifeEmissions(percent)(hr)(kg /hr) +0031000 Sediment +0030 FishAcute toxicity to fish (96hrs LC50)mol/lLong term toxicity (28days NOEC)mol/lECOSARLC50(96hrs) = mg/lLC50(14 days) =Can not be estimatedDaphniaAcute toxicity to Daphnia (48hrsEC50) mol/lLong term toxicity (21days NOEC)mol/lECOSARLC50(48hrs) = mg/lEC50(16-day)= Can not be estimatedAlgaeAcute toxicity to Algae (72hrsEC50) mol/lECOSAREC50(96-hr) = Can not be estimatedTable5.

7 EPIWIN predictions of the required endpoints72-Results obtained from Danish(Q)SAR databaseUnfortunately, no data was found for Cetyltrimethylammonium bromide using theDanish(Q)SAR database. The search revealed no matches; however other QSAR databases could be used such aschemspiderorPBTprofiler. Chemspider provides anonline access to structure based predictions of systematic identifiers andphysicochemical based only need to type the name of yourchemical, click on search and the predictions result will appear. The problem in usingthis source is that information about the QSARs models used for the prediction is notavailable. On the other hand, PBT Profiler is a no-cost computer based tool to screenchemicals lacking experimental data in order to help identify if they are potentiallymay persist, bioaccumulate, and be toxic to aquatic life, , PBT chemicals. Thegood thing with PBT profiler, is that it provides a straight-forward estimate ofpersistence, bioaccumulation, and aquatic toxicity based on widely accepted criteriaalong with the explanation of the results.

8 It is important to know that the PBT Profileris a screening level predictive tool and cannot be used for all chemical profiler estimates that CTB is persistent and not accumulative. The toxicity ofCTB could not be estimated by PBT 5: Assess your substance to identify whether it is PBT or vPvBIs your substance persistent? (Degradation properties)The assessment of persistence is based on the degradation (biotic and chemical) andhalf life data. As seen above, no measured data are available on the rate ofdegradation of Cetyltrimethylammonium bromide in the environment. Where nomeasured environmental degradation data are available, the predicted one can be usedas a screen to indicate predicted rate constant and estimated half-life for the reaction of hydroxylradicals with Cetyltrimethylammonium bromide in the atmosphere indicated thatwhen Cetyltrimethylammonium bromide is released to the atmosphere is likely to bedegraded(not persistence) by this fate process.

9 Moreover no data was available withregards to aquatic degradation. As a result a definitive conclusion cannot be reached8regarding persistence of Cetyltrimethylammonium bromide in the testing would be needed to determine the rate of aquatic , the PBT Profiler has estimated that Cetyltrimethylammonium bromide isexpected to be found predominantly in soil and its persistence estimate is based on itstransformation in this medium. Its half-life in soil, 75 days,exceeds the EPA criteriaof >= 2 months but not the EU one (>120 days). As expected, this result is similar toEPIWIN estimate for Level III Fugacity Model (since PBT profile for this). Therefore, Cetyltrimethylammonium bromide is estimated tobe persistent in the regard to the biotic degradation assessment, the ready biodegradability result canbe used to determine if a substance meets the P on thebiodegradability screening tests available (MITI and Gracia et al), CTB is consideredto be readily biodegradable at low concentration ( ).

10 However at highconcentration (10mg/l) a very slow and incomplete degradation were observed. Onthe other hand the BIOWIN gives an overall prediction that the substance isnotreadily biodegradable. However, some degradation is expected to occur according tothe a conclusion, based on the half life in soil prediction results (PBT profile andEPIWIN), Cetyltrimethylammonium bromide is considered to meet the screeningcriteria for persistence based on EPA your substance bioaccumlative?The available study provides a BCF of 600 forCyprinus carpio. BCFWIN andPBT profiler predicts BCF of 71. These BCF values do not exceedthebioconcentration criteria and suggest the potential for bioconcentration in aquaticorganisms is low. Therefore Cetyltrimethylammonium bromide is considered notfulfilling the B on the above measured and estimates data, Cetyltrimethylammonium bromideis not expected to bioaccumulate in the food chain and therefore is not considered tomeet the screening criteria for your substance toxic to the environment organisms?