Letno poročilo 2005

kemikalij, (iii) ocean tveganja za obstoje~e in
nove kemikalije.
REACH, kot tudi {ir{a mednarodna skupnost
(OECD, “Organization for Economic Cooperation
and Development”) podpirata uporabo
ra~unalni{kih metod, vklju~no s (Q)SAR
modeliranjem pri omenjenih nalogah. Ker so
{tevilni ra~unalni{ki modeli `e v uporabi, je
OECD prevzela pet principov za oceno in
validacijo (Q)SAR modelov, ki se uporabljajo v
regulacijske namene.
V okviru projekta v JRC, Ispra, Italija, ki ga vodi
sodelavec L03, smo postavili model za toksi~nost
za ribe (Pimephales Promelas). Uporabili
smo metodo nevronskih mre`, ki smo jo
prilagodili za modeliranje in klasifikacijo spojin
glede na vodno toksi~nost. Sestavili smo ob{irno
poro~ilo, v katerem smo predstavili nevronske
mre`e v lu~i OECD principov. Da bi dosegli kar
naj{ir{e soglasje, smo na ECB organizirali
sre~anje 17 ekspertov iz podro~ja kemometrije,
kemijske regulative in industrije. Sre~anje je bilo
od 7. do 8. julija 2005 v JRC, Ispra, Italija, vodil
ga je M. Vra~ko. Podrobnosti in sklepi bodo
objavljeni kot recenziran znanstveni ~lanek. Deli
tega poro~ila so bili dodani k dokumentu, ki ga
JRC pripravlja za OECD in katerega osnutek je
bil predstavljen na sre~anju OECD partnerjev 1.
decembra 2005 v Parizu, Francija.
Na koncu naj predstavimo {e na{ doprinos k
IBAAC projektu, in sicer gre za kemo-informacijski
pristop k oblikovanju in optimizaciji
katalizatorjev za stereospecifi~no hidrogenacijo.
Vklju~ili smo se v raziskovalno delo profesorja
Thomasa Warda, ki je s pomo~jo vgrajevanja
kovinskega katalizatorja v proteinsko okolje zelo
izbolj{al stereo-specifi~nost katalizatorja (ee%).
Kovinski katalizator preko razli~nih vmesnih
delov molekul (vmasnikov) pripnejo na biotin,
ta pa ima zelo mo~no afiniteto do avidina ali
streptavidina. Na{a naloga je s pomo~jo
ra~unalni{kega paketa “Autodock” najti pozicijo
(3D atomske koordinate) vsakega pripravljenega
katalizatorja v proteinskem vezavnem `epu. Ker
pa nastopa protein kot dublet dubleta, je naloga
dokaj zahtevna. V nadaljevanju imamo namen
Laboratorij za kemometrijo
Laboratory of Chemometrics
Consumer Protection, Joint Research Centre,
Ispra, Italy for the period from March 1 to December
31, 2005. We can participate in the
discussion of European chemical regulatory
policy. European Chemical Bureau put one of
our data sets (data set of endocrine disrupters)
on its webpage (http://ecb.jrc.it/QSAR/). On the
European market are about 100.000 registered
chemicals and only for a part of them the data
necessary for risk assessment are known
(physico-chemical, toxicological, and ecotoxicological
data). As a basis for common chemical
policy the Commission has been proposing
the REACH – a transparent system for Registration,
Evaluation and Authorisation of CHemicals.
REACH requires systematic maintaining of
database for existing and new chemicals. The
research priorities are: (i) the priority setting for
existing and new chemicals, (ii) the classification
and labelling of chemicals, (iii) the risk assessment
of existing and new chemicals.
REACH and the broader society (OECD, Organization
for Economic Cooperation and Development)
support the using of computational
methods including (Q)SAR models in mentioned
tasks. Due to the fact that many regulatory
agencies allready have been using the (Q)SAR
methods the OECD adopted five principles for
validation of (Q)SAR models used for regulatory
purposes.
In the framework of project in JRC in Ispra we
proposed a model for aquatic toxicity for fish
Pimephales Promelas. As a modeling technique
we applied counter propagation neural network,
which was adopted for modeling and
classification accordingly the aquatic toxicity.
In the report we presented the mentioned neural
network technique in the light of OECD principles.
For discussion and to reach the broad
consensus the ECB organized the meeting of
17 experts from research institutions, regulatory
agencies and industry. The meeting was
held from July 7-8, 2005 in JRC, Ispra, Italy and
was chaired from M. Vra~ko. The details and
conclusions will be published in the peer reviewed
journal. A part of this report has been
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