Äîêóìåíò âçÿò èç êýøà ïîèñêîâîé ìàøèíû. Àäðåñ îðèãèíàëüíîãî äîêóìåíòà : http://www.mgumus.chem.msu.ru/researches/sem021219/vita-191202.pdf
Äàòà èçìåíåíèÿ: Sat Jan 4 18:01:40 2003
Äàòà èíäåêñèðîâàíèÿ: Mon Oct 1 21:08:08 2012
Êîäèðîâêà:
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z z

z z z

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2


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Ibjj_g­ ]

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KRERV[hyagvkljZo

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=b ^j hnh[ghh_\a Zb fh^_ckl \b_
3


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4


5


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J_Zdpby i_j_ghkZ KG4 \ [_gahe_ KG4 \ G2H KG4 \ wnbj_ KG4 \ G2H KG4 \ CCl4 KG4 \ G2H K2G6 \ [_gahe_ K2G6 \ G2H K2G6 \ CCl4 K2G6 \ G2H @b^dbcK3G8 K3G8 \ G2H @b^dbcg-K4G10 g-K4G10 \G2H @b^dbcK6G6 K6G6 \ G2H G,ddZe·fhe-1 -2,8 -2,4 -2,5 -2,2 -1,7 -1,8 -1,0 0 Su, dZe·]jZ^-1·fhev-1 -18 -19 -18 -20 -18 -23 -23 -14 Gu, ddZe·fhev-1 +2,6 +3,3 +2,9 +3,8 +3,7 +5,05 +5,85 +4,07

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6


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z z

H[hagZq_gby: K,KD,KP,D bP >\monZagZykbkl_fZhdlZghe-\h^Z: OWPC [X]org P = ----------- , [fhevV] [X]aq
Mkeh\byhij_^_e_gby - khklhygb_jZ\gh\_kby - \aZbfghgZkus_ggu_jZkl\hjbl_eb - h^bgZdh\ZynhjfZ\_s_kl\Z\h[hbojZkl\hjbl_eyo
7


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+

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+

-

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(pH-pKa)

P=Papp[1+10 ] (pKa-pH) ] P=Papp[1+10 >eykeZ[uodbkehl (pKa>>7) bkeZ[uohkgh\Zgbc (pKa<<7)

}

(P=P

app

).

8


F_lh^ubaf_j_gby
ijyfu_dhk\_ggu_
- «shake-flask» f_lh^ - f_lh^]_g_jZlhjghcdhehgdb - HPLC-f_lh^ - f_lh^ihl_gpbhf_ljbq_kdh]h lbljh\Zgby ^eykeZ[hbhgbabjh\Zgguo\_s_kl\ -dhwnnbpb_glZdlb\ghklb=_gjb K = 0.115w/0 -bkihevah\Zgb_njZ]f_glguo dhgklZgl - f_lh^dhjj_eypbbJb \h^ghcjZkl\hjbfhklb (r = 0.94) ­ Hansch (r = 0.96) - Yalkowsky
9

log P = 5.2-0.68 log S log P = 6.5-0.89(log S)-0.015(mp)


«Shake-flask» f_lh^
· · · · Mkeh\by QbklhlZjZkl\hjy_fh]h\_s_kl\Z
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HPLC ­ f_lh^
V0 P= V s ¯ k´= Vr - V0 Vs

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11


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13


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+ 2 2


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+

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2+ 6L 2 $O 2+ $O


2

+ 2

+

++ 22 )H 1+ 2

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2

2+ 2 + 2 )H


2 + 2


1+ 1+ 2+ 1+ 2 + & 1+ 1+ 2+ &+ 2+ 1+ 2 2+ 2&+ 2 2+ 2 2+ &+ 2 2 2 2 1+ &+ 2+ 2+ 2 2 2+ 6L + 2 &22+ 2+ 2 +2 1+ 1 1+ &+ 1+ 1+ &+ & 2 &+ &+ &+ &+ 2 2 &+ +2 2+ &+ &+ 1+ 2 +1 1 12 + &2 &+ + & 2+ &22+ 2+


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2



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+ e-

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e

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Emax = Eaver =

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16


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1. 2.

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5. 6.

J. SANGSTER. Octanol-water partition coefficient of simple organic compounds. //J. Phys. Chem. Ref. Data, Vol. 18, No.3, 1989 W. A. BRUGGERMAN, J. VAN DER STEEN, O. HUTZINGER. Relationship with hydrophobicity as measured by aqueous solubility and octanol-water partition coefficient. //Journal of Chromatography, 238 (1982) 335 ALAN R. KATRITZKY, VICTOR S. LOBANOV, MATI KARELSON. QSPR: the correlation and quantitative prediction of chemical and physical properties from structure //CHEMICAL SOCIETY REWIEWS, 1995 D. N. Brooke, A. J. Dobbs, and N. Williams. Oktanol:Water Partition Coefficient (P): Measurement, Estimation, and Interpretation, Particularly for Chemicals with P > 105 .// ECOTOXICOLOGY AND ENVIROMENTAL SAFETY 11, 251-260 (1986) Q:JEVAJD:GLHJIHEJRBFF?E;bhnbabq_kdZyobfby 17