On Variable Zagreb Indices*

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1 CROATICA CHEMICA ACTA CCACAA 77 (1 2) (2004) ISSN CCA-2905 Original Scientific Paper On Variable Zagreb Indices* Ante Mili~ei} and Sonja Nikoli}** The Rugjer Bo{koi} Institute, Bijeni~ka 54, P.O. Box 180, HR Zagreb, Croatia RECEIVED APRIL 15, 2003; REVISED JUNE 13, 2003; ACCEPTED JUNE 16, 2003 Key words modified Zagreb indices ariable Zagreb indices Zagreb indices A noel ariant of the Zagreb indices introduced in 1972, called the ariable Zagreb indices, is presented. Their performance in the QSPR modeling of lower (C 3 C 8 ) alkane boiling points is compared with the original Zagreb indices and their modifications. The ariable Zagreb indices produce better single-descriptor models and participate in better two- and three-descriptor models. INTRODUCTION DEFINITION OF ORIGINAL ZAGREB INDICES The Zagreb M 1 and M 2 indices were introduced 1 and applied to the branching problem 2 in the early seenties of the last century when only the Wiener index 3 and the Hosoya Z-index 4 were known and used in QSPR. 5,6 Thirty years later there is still inter in Zagreb indices 7 and consequently the oerall Zagreb indices 8 and their modified forms 9 are proposed and used. The Zagreb indices and their ariants hae been used to study molecular complexity and chirality 15 whilst the oerall Zagreb indices 8 exhibit a potential applicability for deriing multilinear regression models. Various researchers also use the Zagreb indices in their QSPR and QSAR studies. 5 8,15,16 24 Mathematical properties of the Zagreb indices were also subjects of seeral studies These indices are referred to in most books reporting topological indices and their uses in QSPR and QSAR, 5 7,28 and they are also included in a number of programs used for the routine computation of topological indices, e.g. Refs Here we report a further deelopment of the Zagreb indices, the so-called ariable Zagreb indices. The original Zagreb indices are defined as follows: 1,2 d(i) d(i) (1) M 2 = d(i) d(j) (2) where d(i) is the degree of ertex i and d(i) d(j) is the weight of i-j. DEFINITION OF MODIFIED ZAGREB INDICES A problem with the Zagreb indices, like with many other topological indices, is that their contributing parts gie greater weights to the inner (interior) and than to the outer (terminal) and of a graph, as it can be seen from Figure 1. This opposes intuitie reasoning that the outer atoms and bonds should hae greater weights than the inner atoms and bonds because the outer atoms and bonds are associated with the larger part of the molecular surface and * Dedicated to Professor Nenad Trinajsti}, who is our scientific father, on the occasion of his 65 th birthday. ** Author to whom correspondence should be addressed. ( sonja@irb.hr)

2 98 A. MILI^EVI] AND S. NIKOLI] Figure 2. Contributing weights to the m M 1 and m M 2 indices of 2,4-dimethylpentane. (a) Vertex-weights contributing to the m M 1 index of T. (b) Edge-weights contributing to the m M 2 index of T. Values m M 1 and m M 2 for the 2,4-dimethylpentane tree are gien in Figure 2. Comparing M 1 and M 2 indices with m M 1 and m M 2 for the 2,4-dimethylpentane tree we can see that modified Zagreb indices gie greater weights to the outer and than to the inner and in accordance with the chemist s intuition. VARIABLE ZAGREB INDICES Eqs. (1) and (3) and Eqs. (2) and (4) can be collectiely expressed as: d(i) d(i) (5) Figure 1. Contributing weights to the M 1 and M 2 indices of 2,4-dimethylpentane. (a) 2,4-dimethylpentane. (b) Hydrogen-suppressed tree T corresponding to 2,4-dimethylpentane and the ertex-degrees. (c) Vertex-weights contributing to the M 1 index of T. (d) Edge-weights contributing to the M 2 index of T. are consequently expected to make a greater contribution to physical, chemical and biological properties. Nikoli} et al. 9 amended the Zagreb indices by putting inerse alues of the ertex-degrees into Eqs. (1) and (2). These indices were named the modified Zagreb indices and were denoted by m M 1 and m M 2. They are gien below: m m M 2 = 1/d(i) d(i) = d(i) d(i) 1 (3) 1/d(i) d(j) = d(i) d(j) 1 (4) M 2 = d(i) d(j) (6) where M 1 and M 2 denote ariable Zagreb M 1 and M 2 indices. Obiously, for = 1 Eq. (5) reduces to Eq. (1) and Eq. (6) to Eq. (2), and for = 1 Eq. (5) reduces to Eq. (3) and Eq. (6) to Eq. (4). In this work we searched for the optimal alue of. In order to determine, we used the set of C 3 C 8 alkanes and their boiling points. This set of alkanes was selected because a number of papers report the modeling of their boiling points. 9,33 35 We considered the following a single-descriptor structure-boiling point relationship: bp = a + b TI (7) where bp stands for the boiling point and TI (topological index) for the ariable Zagreb indices M 1 and M 2.

3 ON VARIABLE ZAGREB INDICES 99 We also considered the two-descriptor relationship: bp = a + b TI + c TI (8) where TI was either p 3 or twc. p 3 is the polarity index 3, which is equal to the number of paths of length 3 and encodes the steric aspects of an alkane. 36 twc is the total walk count 34 and is shown to be a ery useful descriptor in building multiariate QSPR models. Finally, we ted the three-descriptor relationship: bp = a + b TI + cp 3 + d twc (9) We aried the exponent for M 1 and M 2 from =1 to = 1 in order to detect that alues of for which the ariable Zagreb indices gie the structure-boiling point models with the low alue of the standard error of imate s and the high alue of the correlation coefficient R. This is the origin of the term ariable in the names of M 1 and M 2. RESULTS AND DISCUSSION We used data for C 3 C 8 alkanes from our preious paper. 9 The structure-boiling point modeling was based on the CROMRsel procedure This is a multiariate procedure, which selects the b possible model among the set of models obtained for a gien number of parameters, the criterion being the standard error of imate. The quality of models is expressed by fitted statistical parameters: the correlation coefficient r fit, the standard error of imate s fit while F is the result of Fisher s t. The models were also cross-alidated by using the leae-one-out procedure. Statistical parameters for the cross-alidated models are denoted by r c and s c, where c stands for the cross-alidation procedure. The standard errors of imate, s fit and s c, were computed using the following expressions: s fit = s c = N i1 N i1 (P i P(fit) i ) 2 /(N I 1) (10) (P i P(c) i ) 2 /(N I 1) (11) where P i denotes the alues of a gien experimental property, P(fit) i imated alues based on the fit statistical procedure, P(c) i imated alues based on the leaeone-out cross-alidation procedure, N is the number of data points used in the model building and I is the number of descriptors contained in the model. The following results were obtained: 1. M 1 Note that M 1 is a ariable Zagreb M 1 index with the optimum exponent. (i) The b single-descriptor model bp = (4.5) (0.50) M 1 (12) N =38 r fit = r c = s fit = 5.75 s c = 6.15 F = 1880 (ii) The b two-descriptor model: With p 3 bp = (5.9) (0.74) p (0.99) M 1 (13) With twc N =38 r fit = r c = s fit = 5.68 s c = 6.31 F = 962 bp = (5.3) (0.0025) twc (0.73) M 1 (14) N =38 r fit = r c = s fit = 5.26 s c = 5.77 F = 1125 (iii) The b three-descriptor model bp = (4.1) (0.64) p (0.0023) twc (0.67) M 1 N =38 r fit = r c = s fit = 3.82 s c = 4.32 F = 1432 It is intering to note that, in all cases, the b model was always obtained with M M 2 Note that M 2 is a ariable Zagreb M 2 index with the optimum exponent. (i) The b single-descriptor model bp = (3.6) (0.90) M 2 (16) N =38 r fit = r c = s fit = 4.48 s c = 4.87 F = 3122 (ii) The b two-descriptor model: With p 3 bp = (4.0) (0.49) p (1.5) M 2 (17) N =38 r fit = r c = s fit = 3.92 s c = 4.47 F = 2046

4 100 A. MILI^EVI] AND S. NIKOLI] With twc bp = (4.4) (0.0020) twc (1.3) M 2 (18) N =38 r fit = r c = s fit = 4.54 s c = 5.26 F = 1518 Because of the negligible contribution from the twc, this model is practically identical to a single-parameter model (16). (iii) The b three-descriptor model bp = (3.4) (0.56) p (0.0020) twc (1.2) M 2 (19) N =38 r fit = r c = s fit = 3.29 s c = 4.03 F = Similarly as in the case of the ariable Zagreb M 1 index, the b models always contain M 2 with the exponent = 1/3. The aboe results show that the ariable Zagreb M 2 index produces slightly better models than the ariable Zagreb M 1 index. Table I gies a selection of the structure-boiling point models from the literature with up to three descriptors for C 3 C 8 alkanes. Apparently, the ariable Zagreb indices, with the optimal alue, produce better single-descriptor structure-boiling point models than the original Zagreb indices, their modified forms and the oerall Zagreb indices, and many other indices. They are comparable to a single descriptor model 8 based on the connectiity index (s fit = 5.75 C). 49 The two-descriptor model based on the ariable Zagreb M 2 index with = 1/3 (s fit = 3.92 C) is better than most two-descriptor models in the literature, it is comparable to the model based on 1 and M 2 indices 9 (s fit = 3.84 C) and is poorer than the Rücker-Rücker model 34 based on 1/3 and mwc 5 (s fit = 2.21 C). The three-descriptor model with M 2 (s fit = 3.29 C) is comparable to some models based on three descriptors, but is somewhat poorer than the model 9 based on 1, OM 1 and twc (s fit = 2.57 C) and much poorer than the model 34 based on p 3, W 0.25 and V (s fit = 1.38 C). Models with four and fie different descriptors produce the standard error of imate een lower than 1 C. CONCLUDING REMARKS We note that the ariable ertex-connectiity index 50 is formally identical to the ariable Zagreb M 2 index. Thus, one may say that the meeting point of these two topological indices is reached in their ariable forms: M 2 = ( 1 ). The reader should be reminded that the road TABLE I. Fitted statistical parameters of some structure-boiling point models with up to three descriptors for C 3 C 8 alkanes taken from the literature Descriptor I (a) r fit s fit Ref. 0 M (b) M (b) TC (c) TC1 (c) S (d) (e) (f) TC, (g) 1 TC M 1, 1 M M 2, 1 M , , (h) mwc (i) , M TC, 1 TC, 1 TC1 (j) , , OM 1, twc p 3, (k) W 0.25, (l) V (m) (a) I = the number of descriptors in the model. (b) 0 M 1, 0 M 2 = the oerall Zagreb indices. 8 (c) TC, TC1 = total alues of topological complexity indices. 41 (d) S = total number of connected subgraphs of a graph. 41 (e) 0 = the zero-order connectiity index. 42,43 (f) 1 = the first-order connectiity index. 44 (g) e (e = 0,1,...,E) = the connectiity indices from the zero-order to the E-order. 42,43 E is the total number of in a molecular graph. (h) 0.33 = cubic root of the connectiity index. 45 (i) mwc 5 = molecular walk count of order 5. 34,46 48 (j) e TC (e = 0,1,..,E), e TC1 (e = 1,2,...,E) =e th order topological complexity indices. 41 (k) p 3 = number of paths of length 3. 5,36 (l) W = the fourth root of the Wiener index. 3,49 (m) V = the number of in a molecular graph. to the first-order connectiity index ( 1 ) was 9 the Zagreb M 2 index modified Zagreb M 2 index 1. Howeer, this road was not taken; the first order ertex-connectiity index was deried in quite a different way 44 than the Zagreb M 2 index. 1 Acknowledgments. This work was supported in part by the Ministry of Science and Technology of the Republic of Croatia by Grant No We thank Dr Bono Lu~i} for comments and Professor Nenad Trinajsti} for all he has taught us. REFERENCES 1. I. Gutman and N. Trinajsti}, Chem. Phys. Lett. 17 (1972) I. Gutman, B. Ru{~i}, N. Trinajsti} and C. F. Wilcox, Jr., J. Chem. Phys. 62 (1975) H. Wiener, J. Am. Chem. Soc. 69 (1947) H. Hosoya, Bull. Chem. Soc. Jpn. 44 (1971) J. Deillers and A. T. Balaban, (Ed.), Topological Indices and Related Descriptors in QSAR and QSPR, Gordon & Breach, Amsterdam, 1999.

5 ON VARIABLE ZAGREB INDICES M. Karelson, Molecular Descriptors in QSAR/QSPR, Wiley- Interscience, New York, R. Todeschini and V. Consonni, Handbook of Molecular Descriptors, Wiley-VCH, Weinheim, D. Bonche and N. Trinajsti}, SAR QSAR Eniron. Res. 12 (2001) S. Nikoli}, G. Koa~ei}, A. Mili~ei}, and N. Trinajsti}, Croat. Chem. Acta 76 (2003) S. H. Bertz and W. F. Wright, Graph Theory Notes of New York 35 (1998) S. Nikoli}, I. M. Toli}, and N. Trinajsti}, MATCH Commun. Math. Comput. Chem. 40 (1999) S. Nikoli}, N. Trinajsti}, and I. M. Toli}, J. Chem. Inf. Comput. Sci. 40 (2000) S. Nikoli}, I. M. Toli}, N. Trinajsti}, and I. Bau~i}, Croat. Chem. Acta 73 (2000) S. Nikoli}, N. Trinajsti}, I. M. Toli}, G. Rücker, and C. Rücker, in: D. Bonche and D. H. Rouray (Eds.), Complexity in Chemistry Introduction and Fundamentals, Taylor & Francis, London, 2003, pp A. Golbraikh, D. Bonche, and A. Tropsha, J. Chem. Inf. Comput. Sci. 41 (2001) A. T. Balaban, Theor. Chim. Acta 53 (1979) A. T. Balaban, Chem. Phys. Lett. 89 (1982) S. C. Basak and G. D. Grunwald, SAR QSAR Eniron. Res. 3 (1995) S. C. Basak, G. D. Grunwald, and G. J. Niemi, in: A. T. Balaban (Ed.), From Chemical Topology to Three-Dimensional Geometry, Plenum Press, New York, 1997, pp S. C. Basak, B. D. Gute, B. Lu~i}, S. Nikoli}, and N. Trinajsti}, Comput. Chem. 24 (2000) S. C. Basak, A. T. Balaban, G. D. Grunwald, and B. D. Gute, J. Chem. Inf. Comput. Sci. 40 (2000) X. Yao, X. Zhang, R. Zhang, M. Liu, Z. Hu, and B. Fan, Comput. Chem. 25 (2001) P. V. Khadikar, S. Karmarkar, and V. K. Agrawal, J. Chem. Inf. Comput. Sci. 41 (2001) S. Sardana and A. K. Madan, MATCH Commun. Math. Comput. Chem. 45 (2002) E. Estrada, L. Rodriguez, and A. Gutierrez, MATCH Commun. Math. Comput. Chem. 35 (1997) E. Estrada, Chem. Phys. Lett. 336 (2001) D. Vuki~ei} and N. Trinajsti}, Croat. Chem. Acta 76 (2003) N. Trinajsti}, Chemical Graph Theory, 2nd reised ed., CRC Press, Boca Raton, Fl, 1992, Chapter S. C. Basak, D. K. Harriss, and V. R. Magnuson, POLLY 2.3, Copyright of the Uniersity of Minnesota, R. Todeschini, DRAGON, WebSite Cerius QSAR+, Molecular Simulation Inc., 9685 Scranton Road, San Diego, CA 92121, USA. 32. M. Vedrina, S. Markoi}, S. Medi}-[ari}, and N. Trinajsti}, Comput. Chem. 21 (1997) D. Bonche, SAR QSAR Eniron. Res. 7 (1997) G. Rücker and C. Rücker, J. Chem. Inf. Comput. Sci. 39 (1999) D. Bonche, J. Mol. Graphics Modell. 20 (2001) J. R. Platt, J. Phys. Chem. 15 (1947) B. Lu~i} and N. Trinajsti}, J. Chem. Inf. Comput. Sci. 39 (1999) B. Lu~i}, A. Mili~ei}, S. Nikoli}, and N. Trinajsti}, Croat. Chem. Acta 75 (2002) S. C. Basak, B. D. Gute, B. Lu~i}, S. Nikoli}, and N. Trinajsti}, Comput. Chem. 24 (2000) B. Lu~i}, I. Ba{ic, D. Nadramija, A. Mili~ei}, N. Trinajsti}, T. Suzuki, R. Petrukhin, M. Karelson, and A. R. Katritzky, Arkioc 2002, D. Bonche, SAR QSAR Eniron. Res. 7 (1997) L. B. Kier, L. H. Hall, W. J. Murray, and M. Randi}, J. Pharm. Sci. 64 (1975) L. B. Kier, L. H. Hall, W. J. Murray, and M. Randi}, J. Pharm. Sci. 65 (1976) M. Randi}, J. Am. Chem. Soc. 97 (1975) D. Ami}, D. Be{lo, B. Lu~i}, S. Nikoli}, and N. Trinajsti}, J. Chem. Inf. Comput. Sci. 38 (1998) G. Rücker and C. Rücker, J. Chem. Inf. Comput. Sci. 33 (1993) G. Rücker and C. Rücker, J. Chem. Inf. Comput. Sci. 40 (2000) G. Rücker and C. Rücker, J. Chem. Inf. Comput. Sci. 34 (1994) B. Lu~i}, A. Mili~ei}, S. Nikoli}, and N. Trinajsti}, Indian J. Chem., Sect. A, in press. 50. D. Ami}, D. Be{lo, B. Lu~i}, S. Nikoli}, and N. Trinajsti}, J. Chem. Inf. Comput. Sci. 38 (1998) SA@ETAK O arijabilnim Zagreba~kim indeksima Ante Mili~ei} i Sonja Nikoli} Predlo`ena je noa ina~ica Zagreba~kih indeksa, uedenih 1972., koja je nazana arijabilni Zagreba~ki indeksi. Njihoa uloga u modeliranju to~ke reli{ta ni`ih (C 3 C 8 ) alkana uspore ena je s izornim Zagreba~kim indeksima i njihoim modifikacijama. Varijabilni Zagreba~ki indeksi ode do boljih jedno-deskriptorskih modela nego druge rste Zagreba~kih indeksa, a sudjeluju u gradnji dobrih do- i tro-deskriptorskih modela.

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