MohammedTahae al.
En i onmen al Sciences Eu ope (2022) 34:104
h ps://doi.o g/10.1186/s12302-022-00680-6
RESEARCH
The NORMAN Suspec Lis Exchange
(NORMAN-SLE): acili a ing Eu opean
andwo ldwide collabo a ion onsuspec
sc eening inhigh esolu ion mass spec ome y
Hiba Mohammed Taha1 , Reza Aalizadeh2 , Niki o os Alygizakis3,2 , Jean‑Philippe An ignac4 ,
Hans Pe e H. A p5,6 , Richa d Bade7 , Nancy Bake 8 , Lidia Belo a9 , Lube us Bijlsma10 ,
E an E. Bol on11 , We ne B ack12,13 , Albe o Celma10,14 , Wen‑Ling Chen15 , Tiejun Cheng11 ,
Pa iel Chi si 1 , Ľuboš Či ka16,3 , Lisa A. D’Agos ino17 , Yannick Djoumbou Feunang18 , Vale ia Dulio19 ,
S ellan Fische 20, Pablo Gago‑Fe e o21 , Aika e ini Galani2 , Bi gi Geueke22 , Na alia Głowacka3 ,
Juliane Glüge23 , Ksenia G oh24 , Syl ia G osse25, Pe e Haglund26 , Pe i J. Hakkinen11 ,
Sa ah E. Hale5 , Felix He nandez10 , Elisabe h M.‑L. Janssen24 , Tim Jonke s27 , Ka in Kie e 24,
Michal Ki chne 28 , Jan Koscho eck29 , Ma in K auss12 , Jessy K ie 1 , Ma ja H. Lamo ee27 ,
Ma ion Le zel30, Thomas Le zel31 , Qingliang Li11 , James Li le32, Yanna Liu33 , Da id M. Lunde be g34,35 ,
Jona han W. Ma in17 , And ew D. McEach an36 , John A. McLean37 , Ch is iane Meie 29 ,
Je oen Meije 38 , F ank Menge 14 , Ca la Me ino39,40 , Jane Muncke22 , Ma hias Muschke 12 ,
Michael Neumann29 , Vanessa Ne eu41 , Kelsey Ng3,42 , He be Obe ache 43 , Jake O’B ien7 ,
Pe e Oswald3 , Ma ina Oswaldo a3, Jaqueline A. Picache37 , C is ina Pos igo44,14 , Noelia Rami ez45,39 ,
Tho s en Reem sma12 , Jus in Renaud46 , Pawel Ros kowski47 , Heinz Rüdel48 , Reza M. Salek41 ,
Sae Samanipou 49 , Ma in Sche inge 23,42 , I o Schliebne 29, Wol gang Schulz50 , Tobias Schulze12 ,
Man ed Sengl30, Benjamin A. Shoemake 11 , Ke y Sims51 , Heinz Singe 24 , Randolph R. Singh1,52 ,
Ma k Suma ah46 , Paul A. Thiessen11 , Ke in V. Thomas7 , Sonia To es39 , Xenia T ie 53 ,
Annema ie P. an Wezel54 , Roel C. H. Ve meulen38 , Jelle J. Vlaande en38, Pe e C. on de Ohe29 ,
Zhanyun Wang55 , An ony J. Williams56 , Egon L. Willighagen57 , Da id S. Wisha 58 , Jian Zhang11 ,
Nikolaos S. Thomaidis2 , Juliane Hollende 23,24 , Ja osla Slobodnik3 and Emma L. Schymanski1*
Abs ac
Backg ound: The NORMAN Associa ion (h ps:// www. no man‑ ne wo k. com/) ini ia ed he NORMAN Suspec Lis
Exchange (NORMAN‑SLE; h ps:// www. no man‑ ne wo k. com/ nds/ SLE/) in 2015, ollowing he NORMAN collabo a‑
i e ial on non‑ a ge sc eening o en i onmen al wa e samples by mass spec ome y. Since hen, his exchange
© The Au ho (s) 2022. Open Access This a icle is licensed unde a C ea i e Commons A ibu ion 4.0 In e na ional License, which
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egula ion o exceeds he pe mi ed use, you will need o ob ain pe mission di ec ly om he copy igh holde . To iew a copy o his
licence, isi h p:// c ea i eco mmons. o g/ licen ses/ by/4. 0/.
Open Access
*Co espondence: [email p o ec ed]
1 Luxembou g Cen e o Sys ems Biomedicine (LCSB), Uni e si y
o Luxembou g, 6 A enue du Swing, 4367 Bel aux, Luxembou g
Full lis o au ho in o ma ion is a ailable a he end o he a icle
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MohammedTahae al. En i onmen al Sciences Eu ope (2022) 34:104
Backg ound
In en i onmen al analy ical chemis y, suspec sc een-
ing ypically in ol es he use o high esolu ion mass
spec ome y (HRMS) o sea ch o he p esence o
chemicals in en i onmen al samples based on suspec
lis s, using he exac mass as a i s s ep in he anno-
a ion o de ec ed ea u es [1, 2]. Suspec sc eening
has g own in popula i y o e he las ew yea s as an
e icien way o complemen adi ional a ge analy-
sis app oaches, whe e a e e ence s anda d is equi ed,
wi hou pe o ming a ime-in ensi e non- a ge
sc eening o he ens o housands o unknown ea-
u es ypical in en i onmen al samples using ex ensi e
compound da abases. Se e al publica ions desc ibe
hese app oaches in g ea e de ail [1–4]. The NOR-
MAN Associa ion (a ne wo k o e e ence labo a o ies
o moni o ing o con aminan s o eme ging conce n
(CECs) in he en i onmen —he ea e “NORMAN”)
[5] an he i s non- a ge sc eening (NTS) collabo a-
i e ial on i e wa e in 2013/2014 [4]. The esul s
showed ha pa icipan s en a i ely iden i ied oughly
as many chemicals ia bo h suspec and a ge sc een-
ing me hods, bu e y ew ia NTS [4]. This ea ly e o
demons a ed ha suspec sc eening app oaches we e
mo e e icien and popula ac oss he 19 pa icipa -
ing ins i u es, o e ing a much highe anno a ion a e
han non- a ge iden i ica ion. Since hen, NORMAN
has un u he collabo a i e ials in ol ing suspec
sc eening, including dus [6], passi e sample s [7] and
bio a [8]. Suspec sc eening has also gained popula i y
beyond en i onmen al s udies and ma ices, expanding
ecen ly o biomoni o ing (e.g., [9, 10]).
One majo ou come o he 2013/2014 NORMAN
NTS collabo a i e ial was he clea need o a be -
e exchange o chemical in o ma ion bo h among and
beyond NORMAN membe s [4], since he 2013/2014
collabo a i e ial pa icipan s used an inc edibly wide
a ie y o da a sou ces du ing he ial (shown in Table3
o [4]). This need had al eady been iden i ied ea lie , o
example in he MODELKEY p ojec [11] ha included
se e al NORMAN membe s, bu he igh implemen a-
ion s a egy emained elusi e. A second NTS collabo a-
i e ial ou come, discussed in subsequen wo kshops,
was a deba e be ween “sc een sma ”, e sus “sc een
big”. A he ime, he “sc een sma ” s a egy had been
employed, o example, o s udy pes icides [12], pha ma-
ceu icals [13] and su ac an s [14] using ela i ely small
lis s (185, 980 and 394 en ies, espec i ely), o suppo
o in o ma ion on chemicals ha a e expec ed o occu in he en i onmen , along wi h he accompanying expe
knowledge and e e ences, has become a aluable knowledge base o “suspec sc eening” lis s. The NORMAN‑SLE
now se es as a FAIR (Findable, Accessible, In e ope able, Reusable) chemical in o ma ion esou ce wo ldwide.
Resul s: The NORMAN‑SLE con ains 99 sepa a e suspec lis collec ions (as o May 2022) om o e 70 con ibu o s
a ound he wo ld, o alling o e 100,000 unique subs ances. The subs ance classes include pe ‑ and poly luo oalkyl
subs ances (PFAS), pha maceu icals, pes icides, na u al oxins, high p oduc ion olume subs ances co e ed unde he
Eu opean REACH egula ion (EC: 1272/2008), p io i y con aminan s o eme ging conce n (CECs) and egula o y lis s
om NORMAN pa ne s. Se e al lis s ocus on ans o ma ion p oduc s (TPs) and complex ea u es de ec ed in he
en i onmen wi h a ious le els o p o enance and s uc u al in o ma ion. Each lis is a ailable o sepa a e down‑
load. The me ged, cu a ed collec ion is also a ailable as he NORMAN Subs ance Da abase (NORMAN SusDa ). Bo h
he NORMAN‑SLE and NORMAN SusDa a e in eg a ed wi hin he NORMAN Da abase Sys em (NDS). The indi idual
NORMAN‑SLE lis s ecei e digi al objec iden i ie s (DOIs) and aceable e sioning ia a Zenodo communi y (h ps://
zenodo. o g/ commu ni ies/ no man‑ sle), wi h a o al o > 40,000 unique iews, > 50,000 unique downloads and 40
ci a ions (May 2022). NORMAN‑SLE con en is p og essi ely in eg a ed in o la ge open chemical da abases such as
PubChem (h ps:// pubch em. ncbi. nlm. nih. go /) and he US EPA’s CompTox Chemicals Dashboa d (h ps:// comp ox.
epa. go / dashb oa d/), enabling u he access o hese lis s, along wi h he addi ional unc ionali y and calcula ed
p ope ies hese esou ces o e . PubChem has also in eg a ed signi ican anno a ion con en om he NORMAN‑SLE,
including a classi ica ion b owse (h ps:// pubch em. ncbi. nlm. nih. go / class i ica ion/# hid= 101).
Conclusions: The NORMAN‑SLE o e s a specialized se ice o hos ing suspec sc eening lis s o ele ance o he
en i onmen al communi y in an open, FAIR manne ha allows in eg a ion wi h o he majo chemical esou ces.
These e o s os e he exchange o in o ma ion be ween scien is s and egula o s, suppo ing he pa adigm shi
o he “one subs ance, one assessmen ” app oach. New submissions a e welcome ia he con ac s p o ided on he
NORMAN‑SLE websi e (h ps:// www. no man‑ ne wo k. com/ nds/ SLE/).
Keywo ds: Suspec sc eening, High esolu ion mass spec ome y, Non‑ a ge sc eening, Open science, FAIR
(Findable Accessible In e ope able Reusable) da a, Da a exchange, Chemin o ma ics, Exposomics, En i onmen al
con aminan s, Chemicals o eme ging conce n
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MohammedTahae al. En i onmen al Sciences Eu ope (2022) 34:104
ocussed esea ch ques ions. In con as , he “sc een big”
s a egy used e y la ge lis s con aining housands o
chemicals (e.g., lis s o high p oduc ion olume chemicals
egis e ed unde he Eu opean Regis a ion, E alua ion,
Au ho isa ion and Res ic ion o Chemicals (REACH)
egula ion (EC No 1272/2008)) o ind mo e hi s—wi h
he accompanying isk o many mo e alse posi i es (see
e.g., [15, 16]). Na u ally, he bounda y be ween hese wo
s a egies blu ed o e ime, as some “sma ” suspec
lis s also became qui e “big”. Fo ins ance, he STOFF-
IDENT (h ps:// wa e . o - iden . o g/# !home) compila ion
o wa e - ele an con aminan s such as pes icides, pha -
maceu icals and indus ial chemicals [17] includes o e
10,500 subs ances. This lis is “sma ” wi h espec o he
ele ance o he wa e compa men , bu wi h many pol-
lu an classes and a la ge p opo ion o REACH chemi-
cals, he o e all numbe o chemicals is la ge enough o
inc ease he p obabili y o gene a ing many alse-posi i e
esul s. In he ex eme, “sc een big” could be ex ended o
candida es om e en la ge compound da abases wi h
millions o en ies, which a e commonly used in NTS
app oaches—wi h he lowe success a es (i.e., mo e alse
posi i es) as men ioned abo e. Since suspec sc eening
app oaches ypically s a wi h only an exac mass o he
expec ed adduc (s) o he suspec s, he e is a la ge bu -
den o p oo o con i m ha he “suspec hi ” is ac ually
p esen , as discussed elsewhe e [2–4].
The exchange o and access o chemical in o ma ion in
an open (i.e., ee o access, publicly a ailable) manne
[18] has no always been as easy as i appea s oday. A
key b eak h ough was achie ed in 2004 wi h he launch
o PubChem (h ps:// pubch em. ncbi. nlm. nih. go /) [19],
cu en ly one o he la ges open chemical knowledge
bases wi h ex ensi e in o ma ion on o e 111 million
chemicals (July 2022). The ChemSpide collec ion was
eleased a ew yea s la e (h p:// www. chems pide . com/)
[20] and now con ains 114 million chemicals (July 2022).
The Uni ed S a es En i onmen al P o ec ion Agency
(US EPA) eleased he CompTox Chemicals Dashboa d
(h ps:// comp ox. epa. go / dashb oa d/) [21] (he ea e
“CompTox”) in 2016 as a smalle collec ion, cu en ly o
906,511 chemicals (July 2022) ela ed o en i onmen-
al and oxicology ques ions. Likewise, in 2016 he e m
“FAIR” was coined, desc ibing how o make esea ch
mo e Findable, Accessible, In e ope able and Reus-
able [22, 23]. Toge he , ensu ing ha da a is bo h Open
and FAIR is a powe ul combina ion [24]. The Eu opean
Union (EU) is also emb acing Open and FAIR p inci-
ples. The Eu opean Chemicals Agency (ECHA) [25] and
he Eu opean Food and Sa e y Au ho i y (EFSA) [26] a e
ansi ioning hei in o ma ion o be mo e Open and
FAIR, while Join Resea ch Cen e (JRC) has eleased he
In o ma ion Po al o Chemical Moni o ing (IPCHEM)
o he exchange o moni o ing da a in Eu ope [27].
Recen ini ia i es such as he Eu opean Pa ne ship o
Chemicals Risk Assessmen (PARC) [28, 29] and he
En i onmen al Exposu e Assessmen Resea ch In a-
s uc u e (EIRENE) [30] will s eng hen his in o he
u u e.
In esponse o he NORMAN NTS collabo a i e ial
ou comes, NORMAN ini ia ed he NORMAN Suspec
Lis Exchange (NORMAN-SLE, h ps:// www. no man-
ne wo k. com/ nds/ SLE/) in 2015 as pa o he NORMAN
Da abase Sys em (NDS, h ps:// www. no man- ne wo k.
com/ nds/) [29, 31] o acili a e he open access exchange
o a ious suspec lis s wi hin and beyond Eu ope. This
FAIR, open access, whole communi y ini ia i e is no
limi ed o NORMAN membe s. The p ima y aim o
he NORMAN-SLE is o p o ide a loca ion whe e sus-
pec lis s a e publicly accessible, oge he wi h app o-
p ia e e e ence in o ma ion, o in e es ed pa ies o
b owse and selec as desi ed ( acili a ing he “sc een
sma ” app oach). The NORMAN-SLE o ms he basis
o he NORMAN Subs ance Da abase (NORMAN Sus-
Da , h ps:// www. no man- ne wo k. com/ nds/ susda /),
a me ged and cu a ed da a able wi h addi ional pa am-
e e s o use in NORMAN ac i i ies ( o acili a e he
“sc een big” app oach), which will be desc ibed in mo e
de ail in a sepa a e a icle. The p esen a icle co e s he
c ea ion and implemen a ion o he NORMAN-SLE as an
Open and FAIR da a esou ce, along wi h i s in eg a ion
wi h majo open chemis y esou ces (PubChem, Comp-
Tox) as desc ibed below in he me hods sec ion, ollowed
by an o e iew o he cu en s a e, implica ions and ou -
look in he esul s and discussion sec ions.
Me hods
NORMAN Suspec Lis Exchange (NORMAN‑SLE) websi e
The p inciple behind he NORMAN-SLE is simple: acili-
a ing he exchange o chemical in o ma ion o suppo
he suspec sc eening o p ima ily o ganic con aminan s
amenable o liquid o gas ch oma og aphy (LC o GC)
coupled o mass spec ome y. The websi e i sel (h ps://
www. no man- ne wo k. com/ nds/ SLE/) con ains a simple
o e iew o he backg ound behind he NORMAN-SLE
and a able con aining he suspec lis s hemsel es (wi h
he ields “Numbe ”, “Abb e ia ion”, “Desc ip ion”, “Link
o ull lis ”, “Link o InChIKey lis ” and “Re e ences”), as
shown in Fig.1 and explained u he below. Each lis has
a numbe (s a ing wi h S0 o SUSDAT, he me ged col-
lec ion), inc easing sequen ially wi h e e y con ibu ion,
along wi h an abb e ia ion o easie in eg a ion, access,
and ecogni ion.
The idea behind he simplici y o his websi e is o
enable public access o a ious suspec lis s as close as
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MohammedTahae al. En i onmen al Sciences Eu ope (2022) 34:104
possible o he lis s used in o iginal publica ions, bu wi h
a easonable deg ee o s anda diza ion and, whe e pos-
sible, added alue o enhance and FAIRi y hese lis s o
u u e use (see below). I majo adjus men s we e made
o a submi ed lis , he o iginal lis is p o ided along wi h
modi ied e sions, so ha bo h se s o in o ma ion a e
a ailable.
In o ma ion con en andp epa a ion o suspec lis s
hos ed on heNORMAN‑SLE
The minimum in o ma ion a ailable in mos lis s is a
name and a leas one addi ional iden i ie , al hough in
mos lis s, a mo e in o ma ion is a ailable. A leas one
chemical name (plus o he synonyms i a ailable) should
be included. The p e e ed o ma s o s uc u al in o -
ma ion a e he simpli ied molecula -inpu line-en y
sys em (SMILES) [33] plus he In e na ional Chemi-
cal Iden i ie (InChI) in he o m o s anda d InChI
and InChIKey [34]. Common da abase iden i ie s p o-
ided ypically include one (o mo e) o ei he Chemi-
cal Abs ac Se ice (CAS) numbe (s) [35], EC numbe
[36], PubChem Compound Iden i ie (CID) [19], Chem-
Spide iden i ie (CSID) [20] and/o he Dis ibu ed
S uc u e-Sea chable Toxici y (DSSTox) subs ance iden-
i ie (DTXSID) used in CompTox [21]. To suppo sus-
pec sc eening, he (neu al) monoiso opic masses and
molecula o mulae a e included in many o he lis s. This
in o ma ion, along wi h se e al o he p edic ed alues, is
also included in he me ged NORMAN SusDa . Se e al
o he ields may be p esen , depending on he con ex o
he suspec lis , and a e included whe e a ailable. Mo e
de ails on he chemical s uc u e iden i ie s and ecom-
mended chemical s uc u al da a empla es a e p o ided
elsewhe e [24, 37].
The suspec lis s (commonly submi ed ia email o
NORMAN con ac poin s, see Fig.2, op le ) a e p o-
cessed upon submission, wi h he subsequen p ocessing
s eps highly dependen on bo h he ype o submission
and he size o he lis . While he suspec lis numbe
is assigned sequen ially, he abb e ia ion, name and
desc ip ion a e assigned ollowing p e-de ined con en-
ions, and in discussion wi h au ho s. Whe e necessa y,
cu a ion is pe o med on hese lis s o ill in missing
alues whe e a leas a chemical iden i ie and/o s uc-
u al in o ma ion and/o (co ec ) name was p o ided.
Fo some lis s, he missing alues a e illed using au o-
ma ed wo k lows co e ing a a ie y o web se ices
(depending on he lis and con ibu o ) om PubChem
[19], ChemSpide [20] and CACTUS (h ps:// cac us. nci.
nih. go /), ypically ia RMassBank [38], RChemMass
[39] and o he ela ed packages in he R p og amming
language. O he lis s a e p ocessed wi h ba ch se ices
o e ed h ough PubChem [19, 40] and CompTox [21,
41]. Addi ional chemical s uc u e in e con e sions
(e.g., SMILES o InChI) a e pe o med wi h OpenBabel
(h p:// openb abel. o g/) [42] o he Chemis y De elop-
men Ki (CDK) (usually ia R) [43] whe e necessa y.
No e ha he cu a ion pe o med on he indi idual sus-
pec lis s is independen o he cu a ion and me ging o
o m he NORMAN SusDa collec ion (see Fig.2, bo om
le ), which will be de ailed in a sepa a e publica ion. The
p ocesses e ol e o e ime as new echnical possibili ies
Fig. 1 Sc eensho o he NORMAN Suspec Lis Exchange (h ps:// www. no man‑ ne wo k. com/ nds/ SLE/) [32]
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MohammedTahae al. En i onmen al Sciences Eu ope (2022) 34:104
a ise (e.g., ba ch sea ching). The esul ing suspec lis s a e
gene ally p o ided as Excel (XLSX) and comma sepa a ed
alues (CSV) o ma s, as s anda dized as easonably pos-
sible, on he websi e. The CSV o ma p o ides g ea e
in e ope abili y, including allowing impo in o a ious
lib a ies, endo and open so wa e, as well as PubChem
(desc ibed below). A sepa a e InChIKey ile is also p o-
ided, as his allows as sc eening o suspec s wi hin he
in silico agmen e Me F ag [44] and o he app oaches.
Fo some o he lis s, addi ional iles a e p o ided, o dis-
semina e all he ele an de ails. Finally, e e ences and
addi ional in o ma ion a e gi en, o acknowledge con-
ibu o s, bu also o p o ide use s quick access o he
a ionale behind each indi idual suspec lis . Fu he
de ails on he NORMAN-SLE con en s, including e e -
ences, a e gi en in he Resul s sec ion.
Se e al suspec lis s con ain pa ial, incomple e, o
e en no s uc u al in o ma ion, such as he pe - and
poly luo oalkyl subs ances (PFAS) lis s S9 PFASTRIER
[45] (e.g., elemen al composi ions e ie ed om pa en s
whe e no s uc u al o isome in o ma ion was a ailable)
and S46 PFASNTREV19 [46, 47] (a compila ion o PFAS
iden i ica ion e o s in non- a ge sc eening s udies), as
well as he su ac an isome lis S18 TSCASURF [48].
Ne e heless, hese lis s s ill p o ide i al in o ma ion
o iden i ica ion by mass and/o molecula o mula (see
e.g., [14, 49], whe e whole su ac an classes can be iden-
i ied ia he gene al o mula o a homologous se ies o
se e al s uc u al isome s). Fo hose lis s wi h pa ial
in o ma ion, missing alues we e illed in, whe e possible,
as desc ibed abo e, and we e sa ed in sepa a e iles o
as mul iple shee s in one ile. Associa ed InChIKey lis s
we e only gene a ed o known s uc u es. Dealing wi h
pa ially cha ac e ized molecula ea u es o chemical
subs ances o Unknown o Va iable Composi ion, Com-
plex Reac ion P oduc s o Biological Ma e ials (UVCB
subs ances, UVCBs) is a subjec o u u e collabo a ions
beyond he scope o he cu en a icle (see e.g., [50, 51]),
as discussed u he below.
NORMAN‑SLE onZenodo
The de elopmen o he Zenodo eposi o y [52] enabled
public a chi ing, e sioning and gene a ion o a Digi-
al Objec Iden i ie (DOI) o each NORMAN-SLE lis .
Thus, since 2019, he NORMAN-SLE con en has been
uploaded o and a chi ed on he Zenodo eposi o y [52],
Fig. 2 Schema ic showing he ela ionships be ween submi ed suspec lis s, he NORMAN‑SLE and downs eam esou ces. Top (o ange shading):
suspec lis s submi ed in a ious o ma s a e cu a ed, hen added o he NORMAN‑SLE websi e (cen e) and a chi ed on he NORMAN‑SLE Zenodo
communi y ( op igh ), yielding a DOI and use s a is ics. Bo om le (g een shading): he NORMAN‑SLE se es as an in o ma ion sou ce o NORMAN
SusDa and he NORMAN Da abase Sys em (NDS). Bo om middle (pink shading): NORMAN‑SLE lis s a e in eg a ed in CompTox manually. Bo om
igh (blue shading): NORMAN‑SLE con en is ha es ed om Zenodo ia mapping iles and in eg a ed in o PubChem in an au oma ed wo k low
Page 6 o 26
MohammedTahae al. En i onmen al Sciences Eu ope (2022) 34:104
ga he ed unde he NORMAN-SLE communi y (h ps://
zenodo. o g/ commu ni ies/ no man- sle/) [53]. Each indi-
idual NORMAN-SLE collec ion has i s own Zenodo
eco d and hus a da ase DOI, allowing use s o ci e he
indi idual lis s di ec ly, including speci ic e sions, o all
e sions. Upda es o lis s can hus be acked unde he
Zenodo e sion con ol sys em, wi h he mas e DOI
always edi ec ing o he la es e sion. The lis s a e
acked unde a e sioning sys em ollowing he pa e n
NORMAN-SLE-SXX-0.Y.Z, whe e SXX e e s o he
lis numbe (as on he NORMAN-SLE websi e and as
desc ibed below) and he 0.Y.Z pa e n eco ds whe he
i was a majo upda e (Y is inc eased inc emen ally by 1)
o mino upda e (Z is inc eased inc emen ally by 1). The
leading “0” is cu en ly a bu e . Majo upda es cons i-
u e new en ies (e.g., new chemicals, ows, in o ma ion,
upda es) o he lis s, while mino upda es a e co ec ions
o adjus men s o he cu en con en s wi hou adding
majo new con en (e.g., co ec ing names, iden i ie s,
ypog aphical e o s). The p esence on Zenodo has ena-
bled be e ci a ion, he acking o use s a is ics a an
indi idual lis le el and addi ional possibili ies o he
in eg a ion wi h ex e nal esou ces such as PubChem,
as shown in Fig.2 ( igh ) and discussed u he below.
Figu e3 shows he p esence o he NORMAN-SLE on
Zenodo, including e sioning in he inse .
NORMAN‑SLE andCompTox Chemicals Dashboa d
in eg a ion
Since CompTox [21] is a highly ele an esou ce o
en i onmen al and oxicological in o ma ion, in eg a ion
o NORMAN-SLE con en is o in e es o bo h pa ies
and is achie ed ia he “Chemical Lis s” unc ionali y
(h ps :// comp ox. e pa . go / dashb oa d/ chemi cal- lis s/).
The in eg a ion s a ed in 2017 and is pe o med h ough
he upload o he DTXSIDs associa ed wi h he indi-
idual NORMAN-SLE lis s o he DSSTox da abase [55]
ha unde lies CompTox. Mos lis s ha e he NORMAN
keywo d associa ed wi h i , such ha hey a e accessible
h ough he URL h ps:// comp ox. epa. go / dashb oa d/
chemi cal- lis s? sea ch= NORMAN, o h ough a di ec
URL composed o he lis code (e.g., h ps:// comp ox.
epa. go / dashb oa d/ chemi cal- lis s/ BISPH ENOLS o he
S20 BISPHENOLS lis ). Se e al lis s on he NORMAN-
SLE we e p oduced in a collabo a i e cu a ion e o (e.g.,
S24 HUMANNEUROTOX [56], S37 LITMINEDNEURO
[57] and S43 NEUROTOXINS [58], as pa o [59]), o
we e cu a ed and egis e ed by he DSSTox cu a ion
eam be o e uploading o he SLE (e.g., S25 OECDPFAS
[60–62]). Some o he lis s on he NORMAN-SLE we e
sou ced di ec ly om CompTox as hey con ained en ies
highly ele an o he NORMAN Da abase Sys em (e.g.,
S45 SYNTHCANNAB [63] and S58 PSYCHOCANNAB
Fig. 3 The NORMAN Suspec Lis Exchange Zenodo communi y (h ps:// zenodo. o g/ commu ni ies/ no man‑ sle) wi h inse showing he e sioning
his o y o S36 UBAPMT (h ps:// doi. o g/ 10. 5281/ zenodo. 26532 12) [53, 54]
Page 7 o 26
MohammedTahae al. En i onmen al Sciences Eu ope (2022) 34:104
[64]). Fo ecen lis s, gene ally he CompTox ba ch
sea ch (h ps:// comp ox. epa. go / dashb oa d/ ba ch-
sea ch) [65] is used o e ie e DTXSIDs on he basis o
he use -p o ided in o ma ion, which a e hen p o ided
di ec ly o CompTox along wi h he lis code, name and
desc ip ion o upload. The p esence o compounds in
NORMAN-SLE lis s appea on he indi idual chemi-
cal eco ds in CompTox (see pink en ies in he inse in
Fig.2) and can also be iden i ied by p e il e ing in he
CompTox ba ch sea ch in e ace and including lags in
he expo iles.
Due o he in equen elease o upda es o CompTox,
i may be many weeks o mon hs be o e new NORMAN-
SLE lis s a e a ailable publicly on CompTox. Cu en ly,
88 o he 99 NORMAN-SLE lis s a e on CompTox (see
Addi ional ile1), wi h 74 lis ed unde he “NORMAN”
URL abo e. Since no all subs ances in he NORMAN-
SLE a e cu en ly p esen in CompTox, he mapping o
NORMAN-SLE lis s in CompTox is o en incomple e,
i.e., he lis s on CompTox con ain only en ies o which
DTXSIDs cu en ly exis ( u he de ails a e p o ided in
Addi ional ile1).
NORMAN‑SLE andPubChem in eg a ion
As one o he la ges open chemical da abases wi h mil-
lions o mon hly use s, in eg a ion o NORMAN-SLE
con en in PubChem has g ea po en ial o inc ease he
isibili y o his communi y e o . The NORMAN-SLE
in eg a ion wi h PubChem [19] (h ps:// pubch em. ncbi.
nlm. nih. go /) commenced in 2019. The i s subs ance
deposi ion was p ocessed on No embe 22, 2019. The
deposi ion ile is compiled om all lis s by he PubChem
eam, ia a mapping ile hos ed on he En i onmen al
Chemin o ma ics (ECI) g oup (Uni e si y o Luxem-
bou g) Gi Lab pages [66]. This mapping ile con ains
a link o he la es e sion o each suspec lis (CSV
ile) on Zenodo, he lis de ails and e sion, he da ase
DOI, ex a DOIs ( o include ela ed publica ions), map-
pings o he columns con aining he chemical iden i ie s
(SMILES, InChIKey, InChI, Synonym), he NORMAN-
SLE URL and a commen ield. The compiled deposi-
ion ile is mapped o PubChem Subs ance Iden i ie s
(SIDs) and PubChem Compound Iden i ie s (CIDs) ia
he PubChem deposi ion sys em. While SIDs a e a ail-
able o all subs ances deposi ed o PubChem (including
hose wi h unde ined s uc u es), CIDs a e only a ailable
o all unique chemical s uc u es (i.e., de ined chemical
s uc u es) ex ac ed om subs ance deposi ions ia he
PubChem s anda diza ion p ocess [67]. As a esul , he
numbe o compounds (CIDs) will gene ally be less han
he numbe o subs ances (SIDs). Any SMILES e o s
ound du ing deposi ion a e debugged in collabo a ion
wi h he PubChem eam and any da ase -speci ic causes
a e ixed in he co esponding NORMAN-SLE da ase s
by eleasing new mino e sions on Zenodo (see e.g.,
desc ip ions in [68, 69]). Synonyms a e cu en ly p o-
ided as a small, manually cu a ed ile con aining he
columns CID, InChIKey, Synonym, Re e ence DOI and
Da ase in o ma ion (114 en ies on 30 Ap il 2022, see
[70]) o speci ically add missing synonyms o PubChem
[70]. These a e p ima ily newly deposi ed s uc u es
(i.e., s uc u es no ye in PubChem) associa ed wi h
S74 REFTPS [71] and S96 ECIPFAS [72]. The PubChem/
NORMAN-SLE deposi ion is e- un once upda es a e
a ailable and akes minu es o un. The upda ed da a a e
li e on he public PubChem websi e wi hin hou s o days
(newly added s uc u es can ake longe o index ully).
The la es deposi ion and numbe o li e subs ances (i.e.,
he numbe o subs ances cu en ly a ailable on he pub-
lic websi e) can be e ie ed om he NORMAN-SLE
da a sou ce page in PubChem [73].
The con en s o indi idual NORMAN-SLE lis s a e a ail-
able in e ac i ely in PubChem ia he NORMAN Suspec
Lis Exchange T ee (h ps:// pubch em. ncbi. nlm. nih. go /
class i ica ion/# hid= 101, he ea e “PubChem NORMAN-
SLE T ee”) on he PubChem Classi ica ion B owse [74].
This is compiled by PubChem om a second mapping ile,
also hos ed on he ECI Gi Lab pages [75]. Fo each da a-
se , his mapping ile con ains a link o he la es InChIKey
ile on Zenodo, he lis i le as i should appea in he ee
(e.g., “S00 | SUSDAT | Me ged NORMAN Sus-
pec Lis : SusDa ”) and a ool ip, i.e., u he
de ails abou he lis ha displays when use s click he “?”
icon on he Classi ica ion B owse (see igu e in Resul s
sec ion). The mapping ile also con ains addi ional ields
de ining he con en o in e es (keywo ds, anno a ions)
and o he in o ma ion o in e nal housekeeping. All lis s
(excep S18 TSCASURF, o which no InChIKeys exis )
a e lis ed in nume ical o de in he PubChem NORMAN-
SLE T ee. In addi ion, ce ain lis s wi h de ailed classi ica-
ion con en appea again a he op o he b owse . These
a e mapped ia s uc u al in o ma ion in he CSVs (no
he InChIKey iles) o p o i om he de ailed addi ional
in o ma ion a ailable in hese lis s. The PubChem Clas-
si ica ion B owse can also be accessed p og amma ically
(i.e., in an au oma ed manne ), wi h documen a ion a ail-
able on PubChem [67] and he ECI Gi Lab pages [76].
The PubChem NORMAN-SLE T ee also enables use s o
download indi idual lis s (o e en a ious combina ions
he eo ia ad anced que ies) in he a ie y o o ma s
o e ed by PubChem, including he s uc u e da a o ma
(SDF) no cu en ly o e ed on he NORMAN-SLE websi e,
see documen a ion a ailable in e.g., [77].
PubChem has also in eg a ed se e al ca ego ies o anno-
a ion con en , i.e., de ailed in o ma ion abou indi idual
chemicals, in o he compound eco ds in PubChem. As o
Page 8 o 26
MohammedTahae al. En i onmen al Sciences Eu ope (2022) 34:104
30 Ap il 2022, a o al o 17 anno a ion ca ego ies, which
equa e o heade s in he Table o Con en s en ies in
PubChem [78], we e in eg a ed. Many ela e o he chemi-
cal ole o use (e.g., he Ana omical The apeu ic Chemical
(ATC) Code o pha maceu icals, Ag ochemical Ca ego y,
Chemical Classes, Use Classi ica ions and Uses) and ans-
o ma ion in o ma ion (e.g., included in he T ans o ma-
ions, Me abolism/Me aboli es, D ug T ans o ma ions
and Ag ochemical T ans o ma ions heade s). O he s ela e
o chemical in o ma ion (e.g., molecula o mula) and
measu emen da a, such as nuclea magne ic esonance
(NMR—13C, 19F, 1H, and 31P), andem MS (MS/MS) da a
and collision c oss sec ion (CCS) da a om ion mobili y
expe imen s. Finally, axonomy in o ma ion ( unc ionali y
ecen ly added o PubChem [79] o o ganisms) has been
included o some lis s. All iles necessa y o he in eg a-
ion o he anno a ion con en wi hin PubChem a e p esen
in he Zenodo eposi o y o he espec i e lis , suppo ed
by addi ional mapping o anno a ion iles ei he added in
Zenodo, o hos ed on he ECI Gi Lab pages in he “anno a-
ions” sub olde [80] whe e necessa y. The la es o e iew
and he en i e con en in eg a ed in PubChem (in JSON,
XML and ASNT o ma s, accessible p og amma ically o
o download) is a ailable om he NORMAN-SLE da a
sou ce page in PubChem [73].
Resul s
O e iew o NORMAN‑SLE
The NORMAN-SLE includes 99 con ibu ions (s a ing
a S0 SUSDAT, he compila ion o all NORMAN-SLE
lis s, o S98 TIRECHEM) om o e 70 con ibu o s as o
May 2022, summa ized in Fig.4 and Table1. Full de ails
on all lis s a e a ailable in Addi ional ile1 [81], including
lis de ails and chemical numbe s ac oss he esou ces in
CSV o ma , and Addi ional ile2 [82], a May 2022 copy
o he NORMAN-SLE websi e con en s.
Figu e4 and Table1 show he numbe o en ies in
each NORMAN-SLE lis as p esen on he NORMAN-
SLE websi e and in he la es e sions on he NORMAN-
SLE Zenodo collec ion as o May 2022. The numbe o
InChIKeys associa ed wi h hese lis s (as o May 2022)
is a ailable in Addi ional ile1 [81]. Addi ional ile1 also
includes he numbe o en ies included in PubChem
(ob ained ia he PubChem NORMAN-SLE T ee [74])
and CompTox ( ia bo h he CompTox Chemical Lis s
[232] websi e as well as ia he PubChem EPA DSSTox
T ee [233], since he la e can be au oma ed). These s a-
is ics we e compiled on 4 May 2022. The co esponding
iles and code a e a ailable a he ECI NORMAN-SLE
Gi Lab eposi o y [234] in he “s a s” sub olde . No e ha
he addi ion o new con en o he NORMAN-SLE was
pu on hold du ing compila ion o his manusc ip (May
and June 2022), o ensu e ha he esul s included he e
a e in e nally consis en . All s a is ics p esen ed he e
e lec he da a in his s a e. Upda es esumed 28 June
2022 and will be desc ibed in la e e o s (see “Fu u e
upda es” below).
Summa y s a is ics o heNORMAN‑SLE
A selec ion o summa y s a is ics and ac s o he NOR-
MAN-SLE is gi en in Table2. Bo h he lis and ci a ion
in o ma ion we e summa ized on 4 May 2022 and he
NORMAN-SLE PubChem numbe s on 12 May 2022.
The (cumula i e) numbe s o unique iews and down-
loads collec ed om he NORMAN-SLE Zenodo com-
muni y on 28 Ap il 2022 a e summa ized in Table 3,
along wi h he ci a ion numbe s o all lis s and o he
5 mos popula lis s acco ding o unique iews. The
“ o al unique compounds” numbe indica es how many
en ies ha e a de ined chemical s uc u e in PubChem,
i.e., a PubChem CID. The “ o al li e subs ances” num-
be indica es how many en ies a e deposi ed, i.e., wi h
a PubChem SID. The o al numbe o unique compounds
in PubChem is cu en ly la ge han S0 SUSDAT due o
he di e en iming associa ed wi h he elease cycle o
NORMAN SusDa ( he basis o S0 SUSDAT), as well
as di e ences in he mappings o s uc u es o unique
iden i ie s. Fu u e e o s will aim o close his ime gap
be ween NORMAN-SLE and NORMAN SusDa (see
“Fu u e upda es” below). The da a iles suppo ing hese
s a is ics, including a b eakdown o he DOIs o he ci -
ing a icles, a e a chi ed on he ECI NORMAN-SLE Gi -
Lab pages [234] (“s a s” sub olde ) and a e a ailable as
Addi ional ile3 [235] ( iews, downloads, ci a ions pe
lis ) and Addi ional ile4 [236] (mo e de ailed ci a ion
b eakdown).
In o al, 24 o he SLE lis s ha e ci a ions lis ed in
Zenodo, wi h 40 ci a ions om 19 a icles. A ull b eak-
down is gi en in Addi ional ile4 [236]. O hese 19 a i-
cles, 12 can be conside ed “in e nal”, i.e., a icles w i en
by au ho s in ol ed wi h he NORMAN-SLE, including
5 a icles desc ibing SLE da ase s [59, 118, 149, 154, 174]
and 7 o he s ci ing SLE lis s [24, 142, 237–241], while
7 a icles a e ex e nal [242–248]. O he 24 lis s ci ed,
6 lis s a e ci ed by ex e nal au ho s: S0 SUSDAT, S13
EUCOSMETICS, S14 KEMIPFAS, S25 OECDPFAS, S46
NTPFASREV19 and S75 CyanoMe DB.
NORMAN‑SLE PubChem in eg a ion
As desc ibed abo e, he NORMAN-SLE con en has been
in eg a ed in o PubChem in a a ie y o ways. The basis
o all u he in eg a ion is he subs ance deposi ions,
o med om he compila ion o all lis s as desc ibed in
he Me hods sec ion. As o 12 May 2022, he subs ance
deposi ion in PubChem included 117,071 subs ances
Page 9 o 26
MohammedTahae al. En i onmen al Sciences Eu ope (2022) 34:104
Fig. 4 S a bu s plo s o he 99 suspec lis s o ming he NORMAN‑SLE con en s. Lis s wi h: (A) > 8000 en ies; (B) 1700–8000 en ies; (C) 800–1700
en ies; (D) 300–800 en ies; (E) 95–300 en ies and (F) < 95 en ies ( anges chosen o op imize plo ing). The lis codes, numbe s o chemical en ies
and e e ences a e summa ized in Table 1 acco ding o he same g oups, wi h ull de ails in Addi ional ile 1
Page 16 o 26
MohammedTahae al. En i onmen al Sciences Eu ope (2022) 34:104
bu will be s eamlined and au oma ed u he , also o
accoun o possibili ies a ising om he PubChem in e-
g a ion. Documen a ion on how o ob ain some o his
in o ma ion ia PubChem is also a ailable, e.g., o MS/
MS [252] and CCS alues [253–255]. Ad anced En ez
que ies ( ia PubChem) can be used o limi his o ce -
ain measu emen modes. Ano he sugges ed enhance-
men ela ed o UVCBs would be o include impo an
subs uc u es such as he head g oup o su ac an s o
epea ing uni o polyme s, which could be linked o MS/
MS agmen s.
A la ge ocus has been placed on TPs o e he ecen
yea s. A con inua ion o ongoing e o s will include add-
ing mo e TPs, including he ex ac ion o da a om li e -
a u e o ill da a gaps [71, 174, 205] and he in eg a ion o
wo k lows in pa Roon [257] in a manne compa ible wi h
o he NTS wo k lows. O e he yea s, he e has been
inc easing in e es o add lis s o p edic ed TPs o he
NORMAN-SLE, wi h submissions including p edic ed
TPs o S6 ITNANTIBIOTICS [159], S71 CECSCREEN
[85] (bo h gene a ed wi h BioT ans o me [111]) and
S38 SOLNSLMCTPS [102]. While such lis s a e alu-
able o esea che s pe o ming NTS, hese can cause
p oblems wi h downs eam in eg a ion wi h he NDS,
CompTox and PubChem as hese p edic ed s uc u es
a e no necessa ily obse ed and e i ied, while he num-
be o en ies can be an o de o magni ude highe (o
mo e) han he sou ce lis . These da ase s a e gene ally
decoupled om he c oss-in eg a ion a p esen . A u u e
discussion o NORMAN will be how bes o in eg a e
p edic ed TP da a, wi h he possibili y o a “T ans o ma-
ions” module o be added—po en ially o ep esen bo h
documen ed ans o ma ions (e.g., simila ly as shown in
he inse s in Figs.2 and 5) and p edic ed ans o ma ions.
As he NORMAN-SLE lis numbe s climb, and
wi h se e al con ibu ions co e ing ela ed opics (see
Table4), u he e inemen s will be needed o g oup lis s
oge he and allow he selec ion o ce ain subse s o di -
e en use cases, o he so ing o lis s by ca ego ies. The
ex ensi e in eg a ion wi h PubChem and he esul ing
need o o ganiza ion o NORMAN-SLE con en in bo h
CompTox and PubChem has gi en ise o ca ego iza ion
and classi ica ion e o s, and p elimina y unc ionali y
allowing his is al eady in eg a ed in o NORMAN Sus-
Da . Since he e is g ea in e es in he ga he ing o “Use”
in o ma ion and ca ego iza ion in gene al, NORMAN
has al eady ini ia ed ac i i ies wi hin he P io i iza ion
wo king g oup [285] o de ine and collec ele an use
in o ma ion and ca ego ies om membe s. These ac i i-
ies will eed in o subsequen u u e de elopmen s wi hin
NORMAN, PARC [28, 29], EU p ojec s such as Ze oPM
[229] and beyond.
The NORMAN-SLE is a communi y esou ce buil on
an inc edible amoun o olun ee e o and a he lim-
i ed inancial esou ces. The en i e NDS is suppo ed
h ough he NORMAN Associa ion and p ojec und-
ing ob ained by indi idual con ibu o s. The in eg a ion
wi h ex e nal esou ces such as PubChem, CompTox
and Zenodo p o ides signi ican added alue beyond
he capabili ies a ailable o NORMAN. This app oach
is key o os e coope a ion among exis ing egula o y
amewo ks, helping o sha e da a and imp o e chemi-
cal isk assessmen in he shi owa ds a “one subs ance,
one assessmen ” pa adigm [286]. Wi h he EU s ongly
suppo ing Open and FAIR da a, including la ge ini ia-
i es such as PARC [28, 29] and EIRENE [30], along wi h
G een Deal p ojec s such as Ze oPM [229], oppo uni ies
o u he de elopmen s, consolida ion and ha moniza-
ion wi h b oade EU e o s, including he u u e Open
Da a Pla o m appea p omising. While he idea behind
he NORMAN-SLE has b oad suppo , he cu en in a-
s uc u e and pe sonnel could no cu en ly suppo , o
ins ance, a equi emen o hos and hus make all Eu o-
pean en i onmen al esea ch da a Open and FAIR. I ,
howe e , he expe iences in building he NORMAN-SLE
could help con ibu e owa ds es ablishing such a pla -
o m ( o which he NORMAN-SLE could con ibu e),
his would be a huge bene i o esea ch and esea che s.
Conclusions
The NORMAN Suspec Lis Exchange (NORMAN-SLE)
was c ea ed o p o ide a se ice o NORMAN membe s
and he g ea e scien i ic communi y, in esponse o a
clea need iden i ied in he NORMAN Non- a ge Col-
labo a i e Sc eening T ial [4]. Th ough he p o ision o
a cen alized websi e o collec a ious suspec lis s and
e e ences, in o ma ion exchange is ensu ed o apply he
“sc een sma ” s a egy on speci ic scien i ic ques ions.
This FAIRi ied esou ce is a chi ed on Zenodo o gi e
DOIs o each se , allowing he c oss-in eg a ion wi h
o he esou ces and o mal ci a ion o da ase s, aising
he p o ile o he esea ch o a ious con ibu o s. The
combined lis o med om all NORMAN-SLE con ibu-
ions, NORMAN SusDa , se es as a basis o chemical
managemen o he en i e NORMAN Da abase Sys em
(NDS), including he NORMAN Digi al Sample F eezing
Pla o m (DSFP) [266].
The NORMAN-SLE is no in ended o eplace
majo open compound da abases such as ChemSpide ,
PubChem o CompTox, bu a he o e s a specialized,
complemen a y se ice a ge ed o he en i onmen al
science communi y, pa icula ly in ela ion o suspec
sc eening, o in eg a ion wi hin hese la ge esou ces,
as done wi h CompTox and PubChem. Raising he
awa eness abou ele an suspec sc eening lis s and he
Page 17 o 26
MohammedTahae al. En i onmen al Sciences Eu ope (2022) 34:104
quali y issues su ounding suspec sc eening is i al o
imp o ing he iden i ica ion o con aminan s o eme ging
conce n in he en i onmen , bio a, and p oduc s, he eby
helping o educe he numbe o molecula unknowns in
mass spec ome y analyses and o acili a e mo e com-
p ehensi e chemicals assessmen s. The NORMAN-SLE
welcomes new submissions o suspec lis s wi hin he
scope, along wi h o he ideas and eedback, as desc ibed
on he NORMAN-SLE websi e (h ps:// www. no man-
ne wo k. com/ nds/ SLE/).
Abb e ia ions
ASNT: Abs ac Syn ax No a ion (ASN.1) Tex o ma ; ATC : Ana omical The a‑
peu ic Chemical code; CAS: Chemical Abs ac Se ice; CCS: Collision c oss
sec ion (ion mobili y expe imen s); CDK: Chemis y De elopmen Ki ; CECs:
Con aminan s o Eme ging Conce n; CID: PubChem Compound Iden i ie ;
CPPdb: Chemicals associa ed wi h Plas ic Packaging da abase; CSID: Chem‑
Spide Iden i ie ; CSV: Comma Sepa a ed Values; DOI: Digi al Objec Iden i ie ;
DSFP: Digi al Sample F eezing Pla o m; DSSTox: Dis ibu ed S uc u e‑Sea ch‑
able Toxici y (da abase); DTXSID: Dis ibu ed S uc u e‑Sea chable Toxici y
(DSSTox) subs ance iden i ie ; EC: Eu opean Commission; ECHA: Eu opean
Chemicals Agency; ECI: En i onmen al Chemin o ma ics g oup, Uni e si y o
Luxembou g; EFSA: Eu opean Food Sa e y Au ho i y; EIRENE: En i onmen al
Exposu e Assessmen Resea ch In as uc u e; EU: Eu opean Union; FAIR:
Findable, Accessible, In e ope able, Reusable; FCCdb: Food Con ac Chemicals
da abase; FCCmigex: Da abase on Mig a ing and Ex ac able Food Con ac
Chemicals; GC: Gas ch oma og aphy; HRMS: High esolu ion mass spec om‑
e y; InChI: In e na ional Chemical Iden i ie ; InChIKey: Hashed o m o he
In e na ional Chemical Iden i ie ; IP: In e ne P o ocol; JRC: Join Resea ch
Cen e; JSON: Ja aSc ip Objec No a ion; KEMI: Swedish Chemicals Agency;
LC: Liquid ch oma og aphy; MInChI: Mix u e InChI; MS: Mass spec ome y;
MS/MS: Tandem mass spec ome y; NDS: NORMAN Da abase Sys em; NMR:
Nuclea magne ic esonance; NORMAN: Ne wo k o e e ence labo a o ies,
esea ch cen es and ela ed o ganisa ions o moni o ing o eme ging
en i onmen al subs ances; NORMAN SusDa : NORMAN Subs ance Da abase;
NORMAN‑SLE: NORMAN Suspec Lis Exchange; NTS: Non‑Ta ge sc eening;
PARC : Eu opean Pa ne ship o Chemicals Risk Assessmen ; PFAS: Pe ‑ and
poly luo oalkyl subs ances; PMT: Pe sis en , mobile and oxic subs ances;
REACH: Regis a ion, E alua ion, Au ho isa ion and Res ic ion o Chemicals
(EU egula ion); SDF: S uc u e Da a Fo ma ; SEO: Sea ch Engine Op imiza‑
ion; SID: PubChem Subs ance Iden i ie ; SMILES: Simpli ied Molecula ‑Inpu
Line‑En y Sys em; TPs: T ans o ma ion p oduc s; UBA: Ge man En i onmen
Agency (Umwel bundesam ); US EPA: Uni ed S a es En i onmen al P o ec ion
Agency; UVCBs: Subs ances o Unknown o Va iable Composi ion, Complex
Reac ion P oduc s o Biological Ma e ials; XML: Ex ensible Ma kup Language;
Ze oPM: Ze o Pollu ion o Pe sis en , Mobile Subs ances (EU p ojec ).
Supplemen a y In o ma ion
The online e sion con ains supplemen a y ma e ial a ailable a h ps:// doi.
o g/ 10. 1186/ s12302‑ 022‑ 00680‑6.
Addi ional ile1: Summa y o he NORMAN‑SLE da ase s (CSV o ma ) as
o 4 May 2022 [81].
Addi ional ile2: O e iew o he NORMAN‑SLE websi e (DOCX o ma )
as o 30 May 2022 [82].
Addi ional ile3: Summa y o Zenodo iew and download s a is ics, plus
ci a ions (CSV o ma ) as o 28 Ap il 2022 [235].
Addi ional ile4: Summa y o Zenodo ci a ions plus DOIs pe lis (CSV
o ma ) as o 1 May 2022 [236].
Addi ional ile5: Au ho ship con ibu ions and acknowledgemen s
mapped o NORMAN‑SLE lis s (XLSX o ma ).
Acknowledgemen s
The au ho s wish o acknowledge all con ibu o s o he NORMAN‑SLE
and o he in o ma ion behind he NORMAN‑SLE who a e no o he wise
men ioned in his a icle. All au ho s hank hose who con ibu ed o all he
open so wa e and web se ices used in his s udy ha ha e unde pinned
hese e o s. We g a e ully acknowledge he con ibu ions o hose we could
no longe con ac and/o who made con ibu ions wi hou ou explici
knowledge. Speci ically, he au ho s wish o acknowledge Anca Baesu (McGill
Uni e si y, Canada, S74), Ba ba a Gün ha d ( o me ly Eawag/Ag oscope,
S29), Jan Ol manns (Fo schungs‑ und Be a ungsins i u Ge ah s o e GmbH
(FoBiG), Ge many) and Rosa Sje ps (Oasen, Ne he lands, S5, S27) who we e
all app oached o be au ho s and p e e ed o be acknowledged, along wi h
Robe Mis ik (HighChem, Slo akia, S19) who was app oached o be au ho s
bu did no espond. Fu he , he au ho s acknowledge Ton an Lee dam
(KWR, Ne he lands), Sascha Lege ( o me ly Uni e si y o Tübingen, Ge many,
S1), G aham Peaslee (No e Dame Uni e si y, USA, S9), Guangbo Qu and
Guibin Jiang (Chinese Academy o Sciences, China, S46), Ma ie‑Léonie Bohlen
and Ma kus Schwa z (FoBIG, Ge many, S54), Oli e Lich and Syl ia Esche
(F auenho e ITEM, Ge many, S54), Da id Fab ega ‑Sa on , Ma ia Ibáñez and
Juan Vincen e Sancho (Uni e si y Jaume I, Spain, S61), Raoul Wol (No wegian
Geo echnical Ins i u e, No way, S90), he PFAS Analy ical Exchange S ee ‑
ing G oup membe s Alun James, Anna Kä man, Audun Heggelund, Belén
González‑Gaya, Duncan G ay, G ie Jacobs, Leende Ve geyns , Noo a Pe kola,
Robe Ca e , S e an an Leeuwen and Ul ich Bo che s (S95 [215]) as well as
Ann Richa d, Ch is G ulke and he DSSTox cu a ion eam (US EPA, USA). This
in o ma ion is also gi en in Addi ional ile 5. Thanks o he in e nal e iewe s
o hei help ul commen s.
Disclaime s
PJH e i ed om NIH NLM in 2020 and is now an NIH Special Volun ee in
Toxicology and En i onmen al Heal h Sciences a NCBI. Whe e au ho s a e
iden i ied as pe sonnel o he In e na ional Agency o Resea ch on Cance /
Wo ld Heal h O ganiza ion, he au ho s (VN, ReS) alone a e esponsible o
he iews exp essed in his a icle and hey do no necessa ily ep esen
he decisions, policy o iews o he In e na ional Agency o Resea ch on
Cance / Wo ld Heal h O ganiza ion. The iews exp essed in his manusc ip
a e solely hose o he au ho s and do no ep esen he policies o he U.S.
En i onmen al P o ec ion Agency o o he agencies. Men ion o ade names
o comme cial p oduc s should no be in e p e ed as an endo semen by he
U.S. En i onmen al P o ec ion Agency. This wo k has been in e nally e iewed
a he US EPA and has been app o ed o publica ion.
Au ho con ibu ions
ELS ounded, coo dina es and main ains he NORMAN‑SLE (including he
Zenodo and Gi Lab in eg a ion), suppo ed by HMT and PC. JS (hos ), LC (IT),
NA and NG (webmas e ) hos he SLE websi e on he NORMAN Da abase
Sys em and p o ide echnical suppo . RA, NA and NST coo dina e p edic ed
alues and SusDa me ging. VD, JS, JH, NST, NA, ELS, EEB, ELW, PJH, HPA, SF, JaK,
TL, MaSe, P dO, ZW p o ide(d) s a egic inpu o NORMAN‑SLE de elopmen s.
HMT, RA, NA, JPA, HPHA, RB, NB, LiB, LuB, WB, AC, WLC, PC, LDA, YDF, VD, SF, PGF,
AG, BG, JG, KG, SG, PH, PJH, SEHa, FH, EMLJ, TJ, KK, MiK, MaK, JeK, MHL, ML, TL,
JL, YL, DML, JonM, ADM, JMcL, ChM, JeM, FM, CaM, JaM, MM, MN, VN, KN, HO,
JOB, PO, MO, JAP, CP, NR, TR, PR, HR, ReS, Sae S, MaSch, IS, WS, TS, MaSe, KS, HS,
RaS, MaSu, KVT, ST, XT, AP W, RCHV, JJV, P dO, ZW, AJW, DSW, NST, JH, JS, ELS
ha e made con ibu ions o he SLE con en as ou lined in Addi ional ile 5.
AJW helped cu a e se e al lis s and is esponsible o he ongoing egis a ion
o lis s in o he DSSTox da abase and o he CompTox in eg a ion, in coo di‑
na ion wi h ELS and HMT. JZ, ELS and EEB designed he PubChem/NORMAN‑
SLE in eg a ion, anno a ion and classi ica ion, which was coded and led by
JZ, suppo ed by PAT (web se ices/in as uc u e, cu a ion), BAS (deposi ion,
cu a ion), TC (anno a ion), QL (synonyms/cu a ion) and PC (FAIRi ying lis s o
anno a ion). ELW and ELS concep ualized he Zenodo deposi ion. ELS d a ed
he manusc ip , suppo ed by HMT; all au ho s e ised, ead and app o ed he
manusc ip and submission.
Funding
The NORMAN‑SLE p ojec has ecei ed unding om he NORMAN Associa‑
ion ia i s join p oposal o ac i i ies. HMT and ELS a e suppo ed by he
Luxembou g Na ional Resea ch Fund (FNR) o p ojec A18/BM/12341006.
ELS, PC, SEH, HPHA, ZW acknowledge unding om he Eu opean Union’s
Page 18 o 26
MohammedTahae al. En i onmen al Sciences Eu ope (2022) 34:104
Ho izon 2020 esea ch and inno a ion p og amme unde g an ag eemen No
101036756, p ojec Ze oPM: Ze o pollu ion o pe sis en , mobile subs ances.
The wo k o EEB, TC, QL, BAS, PAT, and JZ was suppo ed by he Na ional
Cen e o Bio echnology In o ma ion o he Na ional Lib a y o Medicine
(NLM), Na ional Ins i u es o Heal h (NIH). JOB is he ecipien o an NHMRC
Eme ging Leade ship Fellowship (EL1 2009209). KVT and JOB acknowledge
he suppo o he Aus alian Resea ch Council (DP190102476). The Queens‑
land Alliance o En i onmen al Heal h Sciences, The Uni e si y o Queensland,
g a e ully acknowledges he inancial suppo o he Queensland Depa ‑
men o Heal h. NR is suppo ed by a Miguel Se e con ac (CP19/00060)
om he Ins i u o de Salud Ca los III, co‑ inanced by he Eu opean Union
h ough Fondo Eu opeo de Desa ollo Regional (FEDER). MM and TR g a e ully
acknowledge inancial suppo by he Ge man Minis y o Educa ion and
Resea ch (BMBF, Bonn) h ough he p ojec “Pe sis en e mobile o ganische
Chemikalien in de aqua ischen Umwel (PROTECT)” (FKz: 02WRS1495 A/B/E).
LiB acknowledges unding h ough a Resea ch Founda ion Flande s (FWO)
ellowship (11G1821N). JAP and JMcL acknowledge inancial suppo om
he NIH o CCSCompendium (S50 CCSCOMPEND) ia g an s NIH NIGMS
R01GM092218 and NIH NCI 1R03CA222452‑01, as well as he Vande bil
Chemical Biology In e ace aining p og am (5T32GM065086‑16), plus use o
esou ces o he Cen e o Inno a i e Technology (CIT) a Vande bil Uni e ‑
si y. TJ was (pa ly) suppo ed by he Du ch Resea ch Council (NWO), p ojec
numbe 15747. UFZ (TS, MaK, WB) ecei ed unding om SOLUTIONS p ojec
(Eu opean Union’s Se en h F amewo k P og amme o esea ch, echnologi‑
cal de elopmen and demons a ion unde G an Ag eemen No. 603437).
TS, MaK, WB, JPA, RCHV, JJV, JeM and MHL acknowledge HBM4EU (Eu opean
Union’s Ho izon 2020 esea ch and inno a ion p og amme unde he g an
ag eemen no. 733032). TS acknowledges unding om NFDI4Chem—
Chemis y Conso ium in he NFDI (suppo ed by he DFG unde p ojec
numbe 441958208). TS, MaK, WB and EMLJ acknowledge NaToxAq (Eu opean
Union’s Ho izon 2020 esea ch and inno a ion p og amme unde he Ma ie
Sklodowska‑Cu ie G an Ag eemen No. 722493). S36 and S63 (HPHA, SEH,
MN, IS) we e unded by he Ge man Fede al Minis y o he En i onmen ,
Na u e Conse a ion and Nuclea Sa e y (BMU) P ojec No. (FKZ) 3716 67 416
0, upda es o S36 (HPHA, SEH, MN, IS) by he Ge man Fede al Minis y o he
En i onmen , Na u e Conse a ion, Nuclea Sa e y and Consume P o ec‑
ion (BMUV) P ojec No. (FKZ) 3719 65 408 0. MiK acknowledges inancial
suppo om he EU Cohesion Funds wi hin he p ojec Moni o ing and
assessmen o wa e body s a us (No. 310011A366 Phase III). The wo k ela ed
o S60 and S82 was unded by he Swiss Fede al O ice o he En i onmen
(FOEN), KK and JH acknowledge he inpu o Ka h in Fenne ’s g oup (Eawag)
in compiling ans o ma ion p oduc s om Eu opean pes icides egis a ion
dossie s. DSW and YDF we e suppo ed by he Canadian Ins i u es o Heal h
Resea ch and Genome Canada. The wo k ela ed o S49, S48 and S77 was
unded by he MAVA ounda ion; o S77 also he Vale y Founda ion (KG, JaM,
BG). DML acknowledges Na ional Science Founda ion G an RUI‑1306074. YL
acknowledges he Na ional Na u al Science Founda ion o China (G an No.
22193051 and 21906177), and he Chinese Pos doc o al Science Founda ion
(G an No. 2019M650863). WLC acknowledges esea ch p ojec 108C002871
suppo ed by he En i onmen al P o ec ion Adminis a ion, Execu i e Yuan,
R.O.C. Taiwan (Taiwan EPA). JG acknowledges unding om he Swiss Fede al
O ice o he En i onmen . AJW was unded by he U.S. En i onmen al
P o ec ion Agency. LuB, AC and FH acknowledge he inancial suppo o he
Gene ali a Valenciana (Resea ch G oup o Excellence, P ome eo 2019/040).
KN (S89) acknowledges he PhD ellowship h ough Ma ie Skłodowska‑Cu ie
g an ag eemen No. 859891 (MSCA‑ETN). Exposome‑Explo e (S34) was
unded by he Eu opean Commission p ojec s EXPOsOMICS FP7‑KBBE‑2012
[308610]; Nu iTech FP7‑KBBE‑2011‑5 [289511]; Join P og amming Ini ia i e
FOODBALL 2014–17. CP acknowledges g an RYC2020‑028901‑I unded by
MCIN/AEI/1.0.13039/501100011033 and “ESF in es ing in you u u e”, and
Augus T La sson Gues Resea che P og amme om he Swedish Uni e si y o
Ag icul u al Sciences. The wo k o ML, MaSe, SG, TL and WS c ea ing and illing
he STOFF‑IDENT da abase (S2) mos ly sponso ed by he Ge man Fede al
Minis y o Educa ion and Resea ch wi hin he RiSKWa p og am ( unding
codes 02WRS1273 and 02WRS1354). XT acknowledges The Na ional Food
Ins i u e, Technical Uni e si y o Denma k. MaSch acknowledges unding by
he RECETOX esea ch in as uc u e ( he Czech Minis y o Educa ion, You h
and Spo s, LM2018121), he CETOCOEN PLUS p ojec (CZ.02.1.01/0.0/0.0/15_
003/0000469), and he CETOCOEN EXCELLENCE Teaming 2 p ojec suppo ed
by he Czech minis y o Educa ion, You h and Spo s (No CZ.02.1.01/0.0/0.0/1
7_043/0009632).
A ailabili y o da a and ma e ials
All da a in eg a ed in he NORMAN Suspec Lis Exchange a e a ailable om
he NORMAN‑SLE websi e (h ps:// www. no man‑ ne wo k. com/ nds/ SLE/)
and on he Zenodo NORMAN‑SLE communi y websi e (h ps:// zenodo. o g/
commu ni ies/ no man‑ sle) o ia he indi idual DOIs (see Table 1). The me ged
NORMAN SusDa collec ion is also a ailable (h ps:// www. no man‑ ne wo k.
com/ nds/ susda /). Indi idual lis s can be accessed by hei code on CompTox,
he collec ion can be ound unde his sea ch URL (h ps:// comp ox. epa. go /
dashb oa d/ chemi cal‑ lis s? sea ch= NORMAN) o on he NORMAN‑SLE websi e
(h ps:// www. no man‑ ne wo k. com/ nds/ SLE/). The NORMAN‑SLE is a ailable
as da a sou ce in PubChem (h ps:// pubch em. ncbi. nlm. nih. go / sou ce/ 23819)
and b owsable as a classi ica ion ee (h ps:// pubch em. ncbi. nlm. nih. go /
class i ica ion/# hid= 101). De ailed anno a ion con en is a ailable in se e al
PubChem compound eco ds, wi h an o e iew on he Da a Sou ce page
(h ps:// pubch em. ncbi. nlm. nih. go / sou ce/ 23819). The code suppo ing he
NORMAN‑SLE including documen a ion is a ailable on Gi Lab (h ps:// gi lab.
lcsb. uni. lu/ eci/ NORMAN‑ SLE/), along wi h he code suppo ing he NORMAN‑
SLE/PubChem in eg a ion (h ps:// gi lab. lcsb. uni. lu/ eci/ pubch em).
Decla a ions
E hics app o al and consen o pa icipa e
No applicable.
Consen o publica ion
No applicable.
Compe ing in e es s
The au ho s decla e ha hey ha e no compe ing in e es s.
Au ho de ails
1 Luxembou g Cen e o Sys ems Biomedicine (LCSB), Uni e si y o Luxem‑
bou g, 6 A enue du Swing, 4367 Bel aux, Luxembou g. 2 Labo a o y o Analy i‑
cal Chemis y, Depa men o Chemis y, Na ional and Kapodis ian Uni e si y
o A hens, Panepis imiopolis Zog a ou, 15771 A hens, G eece. 3 En i onmen‑
al Ins i u e, Ok užná 784/42, 972 41 Koš, Slo ak Republic. 4 Oni is, INRAE,
LABERCA , 44307 Nan es, F ance. 5 No wegian Geo echnical Ins i u e (NGI),
Ulle ål S adion, P.O. Box 3930, 0806 Oslo, No way. 6 Depa men o Chemis y,
No wegian Uni e si y o Science and Technology (NTNU), 7491 T ondheim,
No way. 7 Queensland Alliance o En i onmen al Heal h Sciences (QAEHS),
The Uni e si y o Queensland, Woolloongabba, QLD 4102, Aus alia. 8 Leidos,
Resea ch T iangle Pa k, NC, USA. 9 Toxicological Cen e, Uni e si y o An we p,
An we p, Belgium. 10 En i onmen al and Public Heal h Analy ical Chemis y,
Resea ch Ins i u e o Pes icides and Wa e , Uni e si y Jaume I, Cas elló, Spain.
11 Na ional Cen e o Bio echnology In o ma ion, Na ional Lib a y o Medicine,
Na ional Ins i u es o Heal h, 8600 Rock ille Pike, Be hesda, MD 20894, USA.
12 UFZ, Helmhol z Cen e o En i onmen al Resea ch, Leipzig, Ge many. 13 Ins i‑
u e o Ecology, E olu ion and Di e si y, Goe he Uni e si y, F ank u Am Main,
Ge many. 14 Swedish Uni e si y o Ag icul u al Sciences (SLU), Uppsala, Swe‑
den. 15 Ins i u e o Food Sa e y and Heal h, College o Public Heal h, Na ional
Taiwan Uni e si y, 17 Xuzhou Rd., Zhongzheng Dis ., Taipei, Taiwan. 16 Facul y
o Chemical and Food Technology, Ins i u e o In o ma ion Enginee ing, Au o‑
ma ion, and Ma hema ics, Slo ak Uni e si y o Technology in B a isla a (STU),
Radlinského 9, 812 37 B a isla a, Slo ak Republic. 17 Science o Li e Labo a o y,
Depa men o En i onmen al Science, S ockholm Uni e si y, 10691 S ock‑
holm, Sweden. 18 Co e a Ag iscience, Indianapolis, IN, USA. 19 INERIS, Na ional
Ins i u e o En i onmen and Indus ial Risks, Ve neuil en Hala e, F ance.
20 Swedish Chemicals Agency (KEMI), P.O. Box 2, 172 13 Sundbybe g, Sweden.
21 Ins i u e o En i onmen al Assessmen and Wa e Resea ch‑Se e o Ochoa
Excellence Cen e (IDAEA), Spanish Council o Scien i ic Resea ch (CSIC),
Ba celona, Spain. 22 Food Packaging Fo um Founda ion, S a els asse 10,
8045 Zu ich, Swi ze land. 23 Ins i u e o Biogeochemis y and Pollu an Dynam‑
ics, ETH Zu ich, 8092 Zu ich, Swi ze land. 24 Eawag, Swiss Fede al Ins i u e
o Aqua ic Science and Technology, Übe lands asse 133, 8600 Dübendo ,
Swi ze land. 25 The mo Fishe Scien i ic, Do nie s asse 4, 82110 Ge me ing,
Ge many. 26 Depa men o Chemis y, Chemical Biological Cen e (KBC), Umeå
Uni e si y, Linnaeus Väg 6, 901 87 Umeå, Sweden. 27 Depa men En i onmen
and Heal h, Ams e dam Ins i u e o Li e and En i onmen , V ije Uni e si ei ,
Ams e dam, The Ne he lands. 28 Wa e Resea ch Ins i u e (WRI), Náb . A m.
Gen. L. S obodu 5, 81249 B a isla a, Slo ak Republic. 29 Ge man En i onmen
Page 19 o 26
MohammedTahae al. En i onmen al Sciences Eu ope (2022) 34:104
Agency (UBA), Wö li ze Pla z 1, Dessau‑Roßlau, Ge many. 30 Ba a ian
En i onmen Agency, 86179 Augsbu g, Ge many. 31 Analy isches Fo schun‑
gsins i u Fü Non‑Ta ge Sc eening GmbH (AFIN‑TS), Am Mi le en Moos 48,
86167 Augsbu g, Ge many. 32 Mass Spec In e p e a ion Se ices, 3612 Hemlock
Pa k D i e, Kingspo , TN 37663, USA. 33 S a e Key Labo a o y o En i onmen al
Chemis y and Eco oxicology, Resea ch Cen e o Eco‑En i onmen al Sci‑
ences, Chinese Academy o Sciences (SKLECE, RCEES, CAS), No. 18 Shuangqing
Road, Haidian Dis ic , Beijing 100086, China. 34 Hope College, Holland, MI
49422, USA. 35 Uni e si y o Cali o nia, Be keley, CA, USA. 36 Agilen Technolo ‑
gies, Inc., 5301 S e ens C eek Bl d, San a Cla a, CA 95051, USA. 37 Depa men
o Chemis y, Cen e o Inno a i e Technology, Vande bil ‑Ing am Cance
Cen e , Vande bil Ins i u e o Chemical Biology, Vande bil Ins i u e o In e‑
g a i e Biosys ems Resea ch and Educa ion, Vande bil Uni e si y, Nash ille, TN
37235, USA. 38 Ins i u e o Risk Assessmen Sciences (IRAS), U ech Uni e si y,
U ech , The Ne he lands. 39 Uni e si y Ro i a i Vi gili, Ta agona, Spain. 40 Bios e
Teslab, Reus, Spain. 41 Nu i ion and Me abolism B anch, In e na ional Agency
o Resea ch On Cance (IARC), 150 Cou s Albe Thomas, 69372 Lyon Cedex
08, F ance. 42 RECETOX, Facul y o Science, Masa yk Uni e si y, Ko lářská 2, B no,
Czech Republic. 43 Ins i u e o Legal Medicine and Co e Facili y Me abolomics,
Medical Uni e si y o Innsb uck, Muelle s asse 44, Innsb uck, Aus ia. 44 Tech‑
nologies o Wa e Managemen and T ea men Resea ch G oup, Depa men
o Ci il Enginee ing, Uni e si y o G anada, Campus de Fuen enue a S/N,
18071 G anada, Spain. 45 Ins i u e o Heal h Resea ch Pe e Vi gili, Ta agona,
Spain. 46 Ag icul u e and Ag i‑Food Canada/Ag icul u e e Ag oalimen ai e
Canada, 1391 Sand o d S ee , London, ON N5V 4T3, Canada. 47 NILU, No we ‑
gian Ins i u e o Ai Resea ch, Kjelle , No way. 48 F aunho e Ins i u e o Molec‑
ula Biology and Applied Ecology (F aunho e IME), Schmallenbe g, Ge many.
49 Van’ Ho Ins i u e o Molecula Sciences, Uni e si y o Ams e dam, P.O.
Box 94157, Ams e dam 1090 GD, The Ne he lands. 50 Labo a o y o Ope a ion
Con ol and Resea ch, Zweck e band Landeswasse e so gung, Am Spi zigen
Be g 1, 89129 Langenau, Ge many. 51 En i onmen Agency, Ho izon House,
Deane y Road, B is ol BS1 5AH, UK. 52 Chemical Con amina ion o Ma ine
Ecosys ems (CCEM) Uni , Ins i u F ançais de Reche che pou l’Exploi a ion de
la Me (IFREMER), Rue de l’Ile d’Yeu, BP 21105, 44311 Cedex 3, Nan es, F ance.
53 Sec ion o En i onmen al Chemis y and Physics, Plan and En i onmen al
Sciences, Uni e si y o Copenhagen, Tho aldsens ej 40, 1871 F ede iksbe g
C, Denma k. 54 Ins i u e o Biodi e si y and Ecosys em Dynamics, Uni e si y
o Ams e dam, Ams e dam, The Ne he lands. 55 Technology and Socie y Labo‑
a o y, Empa‑Swiss Fede al Labo a o ies o Ma e ials Science and Technology,
Le chen elds asse 5, 9014 S . Gallen, Swi ze land. 56 Compu a ional Chemis y
and Chemin o ma ics B anch (CCCB), Chemical Cha ac e iza ion and Exposu e
Di ision (CCED), Cen e o Compu a ional Toxicology and Exposu e (CCTE),
Uni ed S a es En i onmen al P o ec ion Agency, 109 T.W. Alexande D i e,
Resea ch T iangle Pa k, NC 27711, USA. 57 Depa men o Bioin o ma ics‑BiG‑
CaT, NUTRIM, Maas ich Uni e si y, Maas ich , The Ne he lands. 58 Uni e si y
o Albe a, Edmon on, AB T6G 2G3, Canada.
Recei ed: 27 July 2022 Accep ed: 24 Sep embe 2022
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